<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002814</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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="2.9213"
                        y3="-1.6222"
                        z3="2.2777"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.8967"
                        y3="2.5234"
                        z3="-0.2515"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.6261"
                        y3="-0.6799"
                        z3="2.4913"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.5726"
                        y3="-1.3884"
                        z3="-0.0825"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.4728"
                        y3="-2.1581"
                        z3="-0.5236"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.2484"
                        y3="2.8330"
                        z3="-0.2700"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.1234"
                        y3="1.1748"
                        z3="-0.4043"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.3368"
                        y3="0.0680"
                        z3="0.3687"/>
                  <atom elementType="N" id="a9" x3="0.6903" y3="0.8135" z3="0.6918"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.7015"
                        y3="-0.1443"
                        z3="-0.5188"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6256"
                        y3="1.2071"
                        z3="-0.2188"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.2491"
                        y3="1.2650"
                        z3="-0.4897"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7856"
                        y3="0.0651"
                        z3="0.3642"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.6963"
                        y3="1.1738"
                        z3="1.0024"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.5533"
                        y3="-0.0142"
                        z3="1.4834"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.5654"
                        y3="1.8448"
                        z3="0.0314"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.3618"
                        y3="0.9718"
                        z3="-1.9920"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2224"
                        y3="-1.2774"
                        z3="-0.1290"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.5780"
                        y3="1.6950"
                        z3="0.0630"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.9433"
                        y3="1.1981"
                        z3="-0.1534"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.3755"
                        y3="-0.0978"
                        z3="-0.3621"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.0471"
                        y3="1.9720"
                        z3="-0.1835"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.5946"
                        y3="-1.3057"
                        z3="-0.4224"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.3210"
                        y3="3.4083"
                        z3="-0.0380"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.3302"
                        y3="-2.0696"
                        z3="0.7146"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.1000"
                        y3="-1.7083"
                        z3="-1.6631"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.5715"
                        y3="-3.2355"
                        z3="0.6109"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.3413"
                        y3="-2.8743"
                        z3="-1.7668"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.0771"
                        y3="-3.6379"
                        z3="-0.6299"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.1814"
                        y3="0.9619"
                        z3="-1.1886"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.1125"
                        y3="0.1605"
                        z3="1.4084"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.7507"
                        y3="2.0334"
                        z3="1.6799"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.8481"
                        y3="2.7530"
                        z3="-0.5140"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.3868"
                        y3="1.1301"
                        z3="-0.0867"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.5054"
                        y3="2.0997"
                        z3="1.0959"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.5629"
                        y3="1.8855"
                        z3="-2.5642"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.4497"
                        y3="0.5181"
                        z3="-2.3957"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.1881"
                        y3="0.2833"
                        z3="-2.2011"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.0452"
                        y3="-0.0642"
                        z3="1.0491"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.8797"
                        y3="-2.2622"
                        z3="-0.4056"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.9675"
                        y3="3.9562"
                        z3="-0.9169"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.8164"
                        y3="3.8119"
                        z3="0.8453"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.3926"
                        y3="3.6021"
                        z3="0.0726"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.2948"
                        y3="-1.1261"
                        z3="-2.5609"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.3559"
                        y3="-3.8423"
                        z3="1.4868"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.9556"
                        y3="-3.1873"
                        z3="-2.7326"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.4858"
                        y3="-4.5453"
                        z3="-0.7106"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <formula concise="C 19 H 18 Cl 1 N 3 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">417.73839999999973</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17,21,26H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,16,17,28,29,26,27,22,23,25,20,21,14,13,19,15,11,18,12,1,9,10,8,6,3,4,5,7,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,22.2,24.1,25.1,27.1/rA:47ClSO1OO1O1ONNN2CCCCC3CCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s2s8;s2;s8s12;s9s11;s3s8s14;s12;s12;s4s5s13;s6s9;s19;s10s20;s7s20;s21;s22;s1s23;s23;s25;s26;s27s28;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s4;s24;s24;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31356.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=000002814.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000002814</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 22 23 23 24 24 24 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">25 11 12 15 18 40 18 19 10 22 11 13 15 14 19 39 21 14 30 13 16 17 18 31 15 32 33 34 35 36 37 38 20 21 22 23 24 25 26 41 42 43 27 28 44 29 45 29 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.73 1.8301 1.8626 1.2101 1.3556 0.9809 1.222 1.2307 1.3897 1.3575 1.4658 1.4488 1.365 1.4659 1.4002 1.0119 1.336 1.5349 1.0945 1.5439 1.5298 1.5348 1.4954 1.0983 1.5418 1.0958 1.0965 1.0952 1.0962 1.0967 1.0958 1.0957 1.4689 1.3819 1.3484 1.4396 1.4694 1.3951 1.395 1.0944 1.0944 1.0946 1.3949 1.395 1.0876 1.395 1.0871 1.3948 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">11 18 10 11 11 13 14 14 19 7 2 2 2 8 8 14 2 2 2 13 13 16 8 8 8 12 12 18 9 9 9 11 11 15 3 3 8 12 12 12 33 33 34 12 12 12 36 36 37 4 4 5 6 6 9 19 19 21 10 10 20 7 7 20 21 21 25 22 22 22 41 41 42 1 1 23 23 23 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 4 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">12 40 22 13 15 15 19 39 39 21 8 14 30 14 30 30 13 16 17 16 17 17 12 18 31 18 31 31 11 15 32 15 32 32 8 14 14 33 34 35 34 35 35 36 37 38 37 38 38 5 13 13 9 20 20 21 22 22 20 23 23 20 24 24 25 26 26 41 42 43 42 43 43 23 27 27 28 44 44 29 45 45 29 46 46 28 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">91.1833 111.9302 109.2773 119.0459 95.4865 125.1985 122.6909 118.0415 118.8346 104.9881 103.2446 116.7638 115.2881 87.5935 112.2074 117.025 103.672 108.9729 107.9123 111.3745 114.5153 110.0377 107.4796 107.152 107.1279 115.3152 111.6512 107.7335 114.169 113.7334 111.7616 85.894 116.4108 112.5783 132.7488 135.8214 91.0247 111.4898 111.178 111.8266 107.069 107.7301 107.3077 111.4086 112.2463 111.2365 107.7805 106.599 107.2922 124.2683 110.679 125.0527 122.268 121.4571 116.261 129.0611 124.749 106.1898 111.1465 120.2816 128.5719 108.3982 116.2542 135.3476 121.8776 118.1463 119.9759 110.4655 110.7597 111.4419 108.3384 107.9835 107.7306 122.0072 117.9809 120.0117 120.0118 121.0754 118.9127 120.0007 120.9641 119.0352 120.0023 120.0105 119.9872 119.9976 120.0043 119.998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="133">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">12 12 12 11 11 11 40 40 22 10 10 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 39 39 39 14 14 39 39 7 7 2 2 2 8 8 8 30 30 30 2 2 2 16 16 16 17 17 17 2 2 2 13 13 13 17 17 17 2 2 2 13 13 13 16 16 16 8 8 12 12 31 31 9 9 11 11 32 32 6 6 9 9 19 19 22 22 19 19 21 21 10 10 20 20 7 7 7 20 20 20 21 21 26 26 21 21 25 25 1 1 23 23 23 23 44 44 25 25 45 45 26 26 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">2 2 2 2 2 2 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">11 11 11 12 12 12 18 18 10 22 22 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 21 21 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">8 14 30 13 16 17 5 13 21 20 24 2 14 30 2 14 30 12 18 31 12 18 31 3 14 3 14 11 15 32 11 15 32 6 20 6 20 20 23 9 15 32 9 15 32 9 15 32 8 18 31 8 18 31 8 18 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 5 4 5 4 5 3 8 3 8 3 8 21 22 21 22 10 23 10 23 7 24 7 24 25 26 25 26 41 42 43 41 42 43 1 27 1 27 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">-31.3844 -125.4211 91.3428 36.3687 155.0717 -85.4624 -0.0931 179.789 0.0014 -0.0104 -179.9873 19.048 135.993 -105.7087 -116.6536 0.2915 118.5898 7.9709 132.4673 -112.1493 129.6779 -105.8257 9.5577 173.0807 -0.29 41.4268 -131.9439 74.2632 170.6693 -60.4934 -113.3844 -16.9783 111.859 0.0001 178.661 -172.2944 6.3665 0.0081 179.9829 -142.4195 103.3712 -9.8412 113.9518 -0.2575 -113.4699 0.1717 -114.0377 132.75 -30.4677 -149.8733 86.7394 -147.5019 93.0926 -30.2948 86.8438 -32.5617 -155.949 60.9031 -179.7014 -59.7768 174.6664 -65.9381 53.9865 -57.2334 62.1621 -177.9134 -57.5532 63.4277 -176.3405 -172.4145 -51.4337 68.7982 61.2358 -177.7834 -57.5515 176.1628 -3.9563 -64.2511 115.6298 61.1838 -118.9353 72.6281 -114.3591 -172.7365 0.2763 -55.7928 117.22 -151.3355 28.6694 29.9918 -150.0033 179.9898 0.0175 -0.0145 -179.9867 -179.9892 -0.0186 0.0148 179.9854 89.8699 -89.9745 -90.16 89.9956 108.3727 -131.5871 -11.6681 -71.5962 48.444 168.363 -0.0328 -179.8448 179.8088 -0.0032 179.8481 -0.1873 0.0007 179.9653 -179.8127 0.1963 0.0068 -179.9842 -0.0018 179.9523 -179.9672 -0.0131 -0.008 -179.9584 179.9832 0.0327 0.0055 179.9559 -179.9487 0.0018</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">281</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 23871 NPrTT= 120956 LenC2= 19576 LenP2D= 58958.</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= 342 RedAO= T EigKep= 7.19D-04 NBF= 342</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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 37 out of a maximum of 281</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="135">0.00042 0.00173 0.00300 0.00314 0.00365 0.00474 0.00578 0.00797 0.01032 0.01255 0.01438 0.01661 0.01731 0.01846 0.01942 0.02011 0.02147 0.02155 0.02156 0.02157 0.02159 0.02166 0.02170 0.02265 0.02284 0.02962 0.03372 0.03545 0.03962 0.04043 0.04170 0.04484 0.04606 0.04719 0.05356 0.05375 0.05473 0.05512 0.05656 0.05686 0.05855 0.06382 0.06713 0.07300 0.07456 0.07561 0.07840 0.08461 0.09049 0.10620 0.12234 0.14849 0.15620 0.15740 0.15940 0.15970 0.15984 0.15993 0.15999 0.16002 0.16003 0.16014 0.16029 0.16047 0.16195 0.16404 0.16589 0.17121 0.17309 0.19720 0.20682 0.21593 0.21971 0.22250 0.22657 0.23824 0.24339 0.24618 0.24886 0.24916 0.24983 0.25014 0.25027 0.25210 0.25935 0.26635 0.27334 0.27598 0.27839 0.28501 0.29553 0.29983 0.31662 0.33006 0.33689 0.33920 0.34049 0.34074 0.34098 0.34145 0.34157 0.34204 0.34251 0.34271 0.34311 0.34451 0.35042 0.35141 0.35269 0.35277 0.35314 0.35837 0.36883 0.37297 0.37712 0.39813 0.40965 0.42244 0.43047 0.45375 0.45764 0.46003 0.46277 0.46465 0.46933 0.47226 0.48641 0.51187 0.51482 0.52461 0.54508 0.57517 0.88691 0.92341 0.98399</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.07229891D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00174055 0.00000239 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000074 0.00000048 0.00000048</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="271">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</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">0.000165 0.000019 0.008048 0.001740</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">-2.864139e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 22 23 23 24 24 24 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">25 11 12 15 18 40 18 19 10 22 11 13 15 14 19 39 21 14 30 13 16 17 18 31 15 32 33 34 35 36 37 38 20 21 22 23 24 25 26 41 42 43 27 28 44 29 45 29 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.8199 1.8968 1.951 1.2432 1.4036 0.9957 1.2443 1.2726 1.4728 1.3935 1.4848 1.4602 1.4171 1.4437 1.3927 1.023 1.3552 1.5805 1.0994 1.5979 1.5385 1.544 1.5316 1.106 1.5716 1.1035 1.1041 1.1055 1.1038 1.1024 1.1036 1.1073 1.4872 1.4537 1.3955 1.4864 1.4902 1.4196 1.4224 1.105 1.1002 1.1051 1.4077 1.4106 1.0947 1.4131 1.0931 1.4137 1.0944 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">11 18 10 11 11 13 14 14 19 7 2 2 2 8 8 14 2 2 2 13 13 16 8 8 8 12 12 18 9 9 9 11 11 15 3 3 8 12 12 12 33 33 34 12 12 12 36 36 37 4 4 5 6 6 9 19 19 21 10 10 20 7 7 20 21 21 25 22 22 22 41 41 42 1 1 23 23 23 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 4 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">12 40 22 13 15 15 19 39 39 21 8 14 30 14 30 30 13 16 17 16 17 17 12 18 31 18 31 31 11 15 32 15 32 32 8 14 14 33 34 35 34 35 35 36 37 38 37 38 38 5 13 13 9 20 20 21 22 22 20 23 23 20 24 24 25 26 26 41 42 43 42 43 43 23 27 27 28 44 44 29 45 45 29 46 46 28 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">88.821 109.4994 109.1708 119.9241 94.9084 130.747 120.9944 118.9543 119.7369 104.2654 103.4961 117.8841 111.4328 88.3879 116.1939 116.7521 104.4399 108.4059 108.1876 111.0488 112.5666 111.8048 107.537 112.2894 109.4321 111.2803 108.7865 107.4646 119.5649 117.1911 109.0542 85.4381 111.3632 112.6175 131.9739 136.8165 91.1925 110.6562 109.7156 111.4023 108.1483 108.3471 108.4821 109.5451 112.096 110.7042 108.2158 108.0055 108.1531 122.9163 109.4325 127.6441 121.0857 122.6597 116.2311 130.6181 124.116 105.2383 112.2879 117.8088 129.8988 109.026 117.042 133.9278 123.0009 119.3833 117.6028 110.9804 108.8997 110.4816 110.0949 107.5123 108.843 120.0192 117.922 122.0479 121.0943 118.2606 120.645 119.1589 119.7798 121.0613 119.8979 119.8442 120.257 120.1581 119.4 120.4419</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">12 12 12 11 11 11 40 40 22 10 10 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 39 39 39 14 14 39 39 7 7 2 2 2 8 8 8 30 30 30 2 2 2 16 16 16 17 17 17 2 2 2 13 13 13 17 17 17 2 2 2 13 13 13 16 16 16 8 8 12 12 31 31 9 9 11 11 32 32 6 6 9 9 19 19 22 22 19 19 21 21 10 10 20 20 7 7 7 20 20 20 21 21 26 26 21 21 25 25 1 1 23 23 23 23 44 44 25 25 45 45 26 26 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">2 2 2 2 2 2 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">11 11 11 12 12 12 18 18 10 22 22 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 21 21 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">8 14 30 13 16 17 5 13 21 20 24 2 14 30 2 14 30 12 18 31 12 18 31 3 14 3 14 11 15 32 11 15 32 6 20 6 20 20 23 9 15 32 9 15 32 9 15 32 8 18 31 8 18 31 8 18 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 5 4 5 4 5 3 8 3 8 3 8 21 22 21 22 10 23 10 23 7 24 7 24 25 26 25 26 41 42 43 41 42 43 1 27 1 27 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-34.3224 -129.731 91.2609 34.6359 153.0971 -85.4775 0.671 179.7696 0.3443 -0.9273 179.7173 27.4492 145.7696 -95.0211 -116.1923 2.1281 121.3374 -1.1083 121.6362 -119.1182 127.6633 -109.5923 9.6534 176.5164 -2.1398 39.2195 -139.4368 109.0402 -150.0874 -20.678 -77.4165 23.4559 152.8653 -6.431 175.2851 -179.9243 1.7918 0.3516 179.6584 -138.6837 102.5152 -10.0078 116.8833 -1.9178 -114.4408 -1.8236 -120.6248 126.8522 -25.1149 -148.4791 93.3118 -141.7595 94.8763 -23.3327 92.0173 -31.3469 -149.556 65.1391 -175.6052 -55.463 179.3228 -61.4216 58.7206 -54.0331 65.2225 -174.6353 -58.3043 61.8366 -177.3056 -173.1878 -53.0469 67.8109 60.997 -178.8621 -58.0043 159.2865 -21.6691 -80.107 98.9374 38.8956 -142.06 62.4392 -119.0207 -176.531 2.0092 -65.2685 113.2717 164.1104 -18.0907 -17.6353 160.1636 177.2016 -1.9991 -0.9099 179.8894 -177.1776 2.0253 1.0909 -179.7062 117.9834 -60.6703 -62.8528 118.4935 58.9476 -179.7047 -60.2129 -120.2063 1.1414 120.6331 -2.2594 178.9639 176.4168 -2.3599 -179.7412 0.3234 1.5329 -178.4025 -177.3375 2.6462 1.4637 -178.5526 0.1511 179.8168 -179.915 -0.2493 0.3121 -179.8064 -179.6714 0.2102 -1.1015 179.0182 179.2343</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.9213"
                                 y3="-1.6222"
                                 z3="2.2777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.8967"
                                 y3="2.5234"
                                 z3="-0.2515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.6261"
                                 y3="-0.6799"
                                 z3="2.4913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.5726"
                                 y3="-1.3884"
                                 z3="-0.0825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.4728"
                                 y3="-2.1581"
                                 z3="-0.5236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.2484"
                                 y3="2.8330"
                                 z3="-0.2700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.1234"
                                 y3="1.1748"
                                 z3="-0.4043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.3368"
                                 y3="0.0680"
                                 z3="0.3687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="0.6903" y3="0.8135" z3="0.6918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.7015"
                                 y3="-0.1443"
                                 z3="-0.5188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.6256"
                                 y3="1.2071"
                                 z3="-0.2188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.2491"
                                 y3="1.2650"
                                 z3="-0.4897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7856"
                                 y3="0.0651"
                                 z3="0.3642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.6963"
                                 y3="1.1738"
                                 z3="1.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.5533"
                                 y3="-0.0142"
                                 z3="1.4834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.5654"
                                 y3="1.8448"
                                 z3="0.0314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.3618"
                                 y3="0.9718"
                                 z3="-1.9920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.2224"
                                 y3="-1.2774"
                                 z3="-0.1290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.5780"
                                 y3="1.6950"
                                 z3="0.0630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.9433"
                                 y3="1.1981"
                                 z3="-0.1534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.3755"
                                 y3="-0.0978"
                                 z3="-0.3621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.0471"
                                 y3="1.9720"
                                 z3="-0.1835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.5946"
                                 y3="-1.3057"
                                 z3="-0.4224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.3210"
                                 y3="3.4083"
                                 z3="-0.0380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.3302"
                                 y3="-2.0696"
                                 z3="0.7146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.1000"
                                 y3="-1.7083"
                                 z3="-1.6631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.5715"
                                 y3="-3.2355"
                                 z3="0.6109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.3413"
                                 y3="-2.8743"
                                 z3="-1.7668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.0771"
                                 y3="-3.6379"
                                 z3="-0.6299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.1814"
                                 y3="0.9619"
                                 z3="-1.1886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.1125"
                                 y3="0.1605"
                                 z3="1.4084">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.7507"
                                 y3="2.0334"
                                 z3="1.6799">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.8481"
                                 y3="2.7530"
                                 z3="-0.5140">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.3868"
                                 y3="1.1301"
                                 z3="-0.0867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.5054"
                                 y3="2.0997"
                                 z3="1.0959">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.5629"
                                 y3="1.8855"
                                 z3="-2.5642">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.4497"
                                 y3="0.5181"
                                 z3="-2.3957">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.1881"
                                 y3="0.2833"
                                 z3="-2.2011">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.0452"
                                 y3="-0.0642"
                                 z3="1.0491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.8797"
                                 y3="-2.2622"
                                 z3="-0.4056">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.9675"
                                 y3="3.9562"
                                 z3="-0.9169">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.8164"
                                 y3="3.8119"
                                 z3="0.8453">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.3926"
                                 y3="3.6021"
                                 z3="0.0726">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.2948"
                                 y3="-1.1261"
                                 z3="-2.5609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.3559"
                                 y3="-3.8423"
                                 z3="1.4868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.9556"
                                 y3="-3.1873"
                                 z3="-2.7326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.4858"
                                 y3="-4.5453"
                                 z3="-0.7106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 Cl 1 N 3 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">417.73839999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17,21,26H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,16,17,28,29,26,27,22,23,25,20,21,14,13,19,15,11,18,12,1,9,10,8,6,3,4,5,7,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,22.2,24.1,25.1,27.1/rA:47ClSO1OO1O1ONNN2CCCCC3CCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s2s8;s2;s8s12;s9s11;s3s8s14;s12;s12;s4s5s13;s6s9;s19;s10s20;s7s20;s21;s22;s1s23;s23;s25;s26;s27s28;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s4;s24;s24;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.3665 8.4166 6.9372</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3584 -0.9939 -5.3645 12.3665 8.4166 6.9372</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-265.6907 -98.6967 -69.1185 25.6735 25.8006 -22.1393 21.4064 -7.4660 -3.0982 -4.9955</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11413.9816 -3956.0264 -1490.3250 839.9774 82.2174 470.5446 100.7721 -163.3845 137.8766 -2323.5146 -2176.0284 -891.9815 51.6079 -30.9442 69.5424</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.69176"
                                 y3="-1.111096"
                                 z3="2.49249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.033702"
                                 y3="2.697674"
                                 z3="0.084492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.496904"
                                 y3="-1.159488"
                                 z3="1.930002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.872923"
                                 y3="-1.360068"
                                 z3="-0.254704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.03913"
                                 y3="-1.653082"
                                 z3="-1.65752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.48602"
                                 y3="2.762987"
                                 z3="0.855165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.194988"
                                 y3="1.30256"
                                 z3="-0.822922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.521196"
                                 y3="0.079695"
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                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
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                           <bond atomRefs2="a8 a13" order="S"/>
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                           <bond atomRefs2="a9 a14" order="S"/>
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                           <bond atomRefs2="a9 a39" order="S"/>
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                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
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                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 Cl 1 N 3 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">417.73839999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17,21,26H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,16,17,28,29,26,27,22,23,25,20,21,14,13,19,15,11,18,12,1,9,10,8,6,3,4,5,7,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,22.2,24.1,25.1,27.1/rA:47ClSO1OO1O1ONNN2CCCCC3CCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s2s8;s2;s8s12;s9s11;s3s8s14;s12;s12;s4s5s13;s6s9;s19;s10s20;s7s20;s21;s22;s1s23;s23;s25;s26;s27s28;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s4;s24;s24;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.583811 1.419624 5.965078 0.000000 4.119628 7.761387 5.528737 8.731113 6.796529 5.676833 4.388409 5.959263 3.969685 3.074124 5.890712 8.233251 7.279797 5.156591 5.370032 9.643326 8.442669 7.436296 4.406754 3.716552 2.511400 4.656627 1.422355 6.108190 2.430963 0.000000 2.773644 7.718214 4.001104 7.983894 6.597571 6.039305 5.993474 5.521229 4.204947 4.758350 5.977849 7.987449 6.696843 4.911038 4.491255 9.135560 8.622371 6.930933 4.922101 4.746676 3.848348 5.956789 2.473451 7.345087 1.407744 2.826896 0.000000 4.627816 8.201791 5.444143 8.335510 6.416886 6.713471 5.771020 6.049659 4.737075 4.410091 6.309228 8.362158 7.221445 5.677843 5.497360 9.726156 8.565194 7.139476 5.448785 4.972952 3.815885 6.013356 2.466851 7.464293 2.809275 1.410621 2.450071 0.000000 4.094687 8.170512 4.718195 7.939997 6.299889 6.863710 6.452944 5.826287 4.829275 5.104632 6.339127 8.230201 6.921532 5.558173 5.077022 9.466099 8.642277 6.868168 5.659087 5.390065 4.335916 6.560092 2.849890 7.999875 2.432520 2.444705 1.413116 1.413733 0.000000 6.268072 2.516056 4.178184 5.226566 3.896267 4.054355 6.770855 2.203329 2.801426 6.580658 1.099445 3.168661 3.174213 2.295919 2.964678 4.649142 3.279776 3.930574 3.716937 4.788885 5.422143 5.796731 5.378814 6.327803 5.712505 5.592093 6.175645 6.075384 6.340912 0.000000 7.179722 3.294132 3.076210 2.474342 3.256731 6.480012 9.817345 2.104797 5.139802 9.368441 3.263353 2.216931 1.106042 3.841030 2.759056 2.584586 3.491213 2.141439 6.308677 7.577882 8.024089 8.825058 7.472567 9.440506 6.995866 7.818258 6.845611 7.701604 7.212062 4.078295 0.000000 4.481060 2.950939 3.075831 6.353048 5.751344 2.400516 6.246403 2.878839 2.083805 6.195984 2.233036 4.294814 3.995135 1.103494 2.240876 5.213437 5.328523 5.323261 2.557205 4.008823 4.936302 5.057809 5.067134 5.474663 4.860943 5.977556 5.567229 6.580404 6.389029 3.060673 4.155101 0.000000 9.920432 3.059116 6.371207 4.304712 5.340339 7.597777 11.438781 4.553083 7.099892 11.386070 4.587824 2.187337 3.554107 5.770878 5.597437 1.104147 2.764064 4.356212 7.894112 9.301026 10.137971 10.242061 10.005265 10.389456 9.863571 10.356569 10.030942 10.533567 10.363108 5.069893 3.662896 5.741483 0.000000 9.760898 3.839238 5.790350 2.723621 4.316382 8.205432 11.812463 4.195253 7.238563 11.536571 4.790652 2.176339 2.828204 5.900779 5.257322 1.105487 2.839424 3.200716 8.267120 9.615603 10.235164 10.720587 9.842420 11.098483 9.556577 10.078577 9.473043 10.016727 9.704762 5.323742 2.739042 6.073439 1.789311 0.000000 8.783532 2.977530 5.078728 3.828980 5.082027 7.058659 10.974554 3.820453 6.439694 10.815630 4.207816 2.196475 2.830974 5.010223 4.548011 1.103777 3.516893 3.916856 7.304635 8.739088 9.504607 9.793351 9.255657 10.065057 8.885575 9.736113 8.972042 9.833948 9.452168 5.006141 2.436615 4.891854 1.790170 1.792780 0.000000 9.724978 2.975046 6.544806 4.430640 4.371382 7.170998 10.395594 4.182734 6.425129 10.324206 3.877875 2.176730 3.561086 5.422820 5.511545 2.802170 1.102422 3.939619 7.245078 8.455311 9.188576 9.328148 9.095119 9.544668 9.284158 9.179361 9.505628 9.416698 9.565465 3.770137 4.341619 5.755269 2.560663 3.226078 3.787859 0.000000 8.567912 3.047505 5.519977 3.880203 2.965477 6.519208 9.267432 3.106815 5.303081 9.015441 2.951385 2.209926 2.832936 4.501215 4.481948 3.522829 1.103599 2.929264 6.295379 7.359562 7.883597 8.339637 7.639888 8.794843 7.884366 7.575413 8.024917 7.732830 7.944537 2.587352 3.883006 5.140526 3.797574 3.838868 4.378109 1.787147 0.000000 9.734381 3.849448 6.138225 2.913053 3.056997 7.948998 10.938397 3.914626 6.719529 10.627230 4.227359 2.195192 2.931089 5.703533 5.315250 2.798204 1.107284 2.643995 7.790467 8.939793 9.437197 9.984358 9.059671 10.437188 9.115422 8.990887 9.069775 8.957572 8.985106 4.188917 3.702019 6.232440 3.074331 2.636358 3.836593 1.787754 1.790379 0.000000 3.395594 4.875351 3.328846 6.829242 5.302253 3.232991 4.632957 3.410824 1.023021 4.027332 3.089828 5.634296 4.863319 2.135636 2.742254 6.968463 6.137248 5.519242 2.097497 2.596200 2.705892 3.957682 2.391940 5.065097 2.654843 3.035313 3.412598 3.723936 3.875253 3.107274 5.359090 2.972791 7.629821 7.574220 6.957640 6.797559 5.462971 6.874486 0.000000 9.593678 5.839626 5.575827 0.995693 2.414474 9.290249 11.946011 4.418272 7.529251 11.272150 5.603187 4.007162 3.274184 6.550370 5.400919 4.256996 4.037701 1.973418 8.856742 9.888847 10.017701 11.166787 9.187539 11.948055 8.862438 9.012052 8.325472 8.497454 8.127797 5.853126 3.429395 7.201951 5.106856 3.508569 4.781418 4.989933 4.341791 3.297615 7.385001 0.000000 6.561811 7.782109 8.518992 11.720517 10.243168 3.891287 2.762448 8.156480 5.247966 4.108190 6.938641 9.417582 9.466785 6.284748 7.750144 10.608398 9.647899 10.407792 4.009383 3.356058 4.305921 2.149591 5.751932 1.104955 6.699005 6.475361 8.048309 7.863666 8.556837 6.617393 10.034697 6.211479 10.762097 11.537642 10.604686 9.704598 8.968249 10.668631 5.647451 12.369045 0.000000 5.646272 6.504507 7.282411 10.652043 9.444511 2.337751 3.370299 7.036538 4.224387 4.454635 5.831563 8.249065 8.306525 5.030705 6.533343 9.312667 8.712038 9.417517 2.881482 2.815026 4.155237 2.119757 5.477089 1.100238 6.111517 6.456289 7.454239 7.745250 8.177352 5.762818 8.744333 4.727398 9.487757 10.284270 9.180144 8.785019 8.181931 9.763280 4.877182 11.389950 1.807438 0.000000 5.827475 8.213299 8.375815 12.134134 10.830046 3.779865 2.763670 8.475970 5.402467 4.101975 7.392321 9.907352 9.818498 6.412169 7.801706 10.989363 10.391636 10.875658 4.029099 3.352083 4.295820 2.143463 5.741346 1.105110 6.401496 6.756828 7.807315 8.103666 8.561392 7.318422 10.212059 6.143133 11.219690 11.938118 10.808079 10.521228 9.810174 11.417655 5.859270 12.842648 1.782436 1.793653 0.000000 4.977781 8.050845 6.365664 9.247756 7.187640 5.897966 4.120162 6.465957 4.390873 2.922906 6.214522 8.585283 7.780182 5.641942 6.042343 10.053376 8.631150 7.907925 4.667249 3.827013 2.690409 4.529507 2.166982 5.917186 3.418943 1.094664 3.921478 2.182272 3.441496 5.739545 8.427509 6.467104 10.686924 10.515643 10.231749 9.289715 7.685845 9.204541 3.543123 9.503039 6.101922 6.361033 6.621473 0.000000 2.879917 7.965227 3.821072 7.949631 6.841159 6.496907 6.819939 5.723036 4.754017 5.651315 6.349165 8.151256 6.776347 5.227687 4.585310 9.161708 8.929643 7.035914 5.497622 5.482102 4.721588 6.703792 3.455715 8.028483 2.169160 3.919916 1.093126 3.447047 2.187653 6.707060 6.749887 5.769910 10.109047 9.452827 8.894772 9.843472 8.445899 9.329971 4.098352 8.308310 8.813637 8.061661 8.421345 5.014439 0.000000 5.721904 8.792436 6.235286 8.570015 6.531881 7.594165 6.480617 6.611834 5.583370 5.133709 6.905399 8.801837 7.680538 6.471780 6.242627 10.192583 8.839526 7.401314 6.330651 5.839059 4.684205 6.804775 3.454288 8.234187 3.903640 2.173497 3.442761 1.094405 2.180726 6.552885 8.232849 7.437318 10.988583 10.407648 10.396075 9.699583 7.955428 9.142128 4.564339 8.613823 8.525340 8.548266 8.917077 2.513229 4.355432 0.000000 4.944420 8.731406 5.064590 7.862068 6.315627 7.825062 7.540576 6.234724 5.716565 6.176454 6.945433 8.567412 7.161604 6.276498 5.563718 9.736444 8.962312 6.918447 6.646939 6.462839 5.430575 7.650803 3.944564 9.084430 3.422983 3.439702 2.171243 2.183000 1.094766 6.978490 7.390782 7.126749 10.685824 9.856591 9.734795 9.945833 8.309290 9.180002 4.778007 7.942612 9.639962 9.234591 9.648117 4.352014 2.514606 2.519883 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2330803 0.0885811 0.0742119</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= 329 329 329 329 329 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 23871 NPrTT= 120956 LenC2= 19140 LenP2D= 57161.</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= 342 RedAO= T EigKep= 7.72D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 327 327 327 327 327 MxSgAt= 47 MxSgA2= 47.</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">-2130.88745624237</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2130.15845863187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.728997610502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.01092741088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.852468779016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.42229596906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.411368558178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.43978222093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017486251874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.47678436020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037002139265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.47914641956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002362059364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.47947928524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000332865677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.47957569334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096408102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.47958331727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007623934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.47969378003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110462754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.47968928685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004493182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.47969543283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006145981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.47969535537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000077455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.47969553567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.47969554453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.47969554591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.47969554589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.47969554605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</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">-2131.47969555</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.125697648975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.143927452102e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.969217592026e+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">Keep J ints in memory in canonical form, NReq=1740667487.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      374324 IEndB=      374324 NGot=  4160749568 MDV=  2440258714</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2440258714 LenY=  2440141309</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  58653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">-2.27265529e+00 -1.92441406e-01 -9.02999756e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">17 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016065429 0.013325110 0.037163323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005346321 0.038852083 0.001098979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003179334 -0.032662641 0.047428826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030598908 0.006069325 0.005056021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018110831 -0.030821535 -0.013931992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019952632 0.053274282 -0.014398325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033921638 0.016068863 -0.001336702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020314011 -0.006777035 -0.011924660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003088671 0.010769083 -0.000338149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016387673 -0.043447441 -0.009325622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000237787 0.000765194 -0.011650977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019374726 0.001759648 -0.008243561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007866425 -0.010958444 0.001674568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042718882 -0.002093884 -0.002341342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017378609 0.025194895 -0.012012216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003704470 0.002999946 0.003468467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000526259 -0.006715417 -0.004086535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002792302 0.011034121 0.001011052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000779368 -0.041342911 0.019910457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047397622 0.014473797 0.010687728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013749882 -0.022975403 0.001214128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018117245 0.039768777 0.001508924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001219985 -0.002211019 -0.003939914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001753815 0.009437341 0.002077918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013133784 -0.017975174 -0.021636759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005677278 -0.005137242 -0.011175663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004972439 -0.010611664 0.007502127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003980943 -0.002685667 -0.011687181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004895889 -0.007507411 -0.000947776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003532482 0.006361945 -0.002737996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007470281 0.003294697 0.004761490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003321850 0.006407160 -0.000989613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000414932 0.004515896 -0.003279283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002503019 -0.005937250 -0.001638234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001683358 0.001915771 0.005325041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000744290 0.004892546 0.000975088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005926608 -0.001432396 -0.001953822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005703998 -0.005496572 0.000218535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000851606 -0.007771314 0.003190136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003067065 -0.010974818 -0.003176630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004186109 0.004763500 -0.003097436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005061506 0.003688647 0.002385668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005685200 -0.001887456 -0.000148261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003348012 0.004928253 -0.001476098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000394750 -0.000765268 0.005567407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002086255 -0.001639240 -0.005413831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003388808 -0.004733682 0.000662698</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053274282</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014784384</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52844251117</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52869324423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250733063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52868824593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004998307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52885050173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162255801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52885085326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000351536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52885115342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52885150848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000355054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52885157745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52885158176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52885158233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52885158234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52885158244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</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">-2131.52885158</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.123302150276e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.124886187499e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.875616208460e+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">Keep J ints in memory in canonical form, NReq=1740667487.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      374324 IEndB=      374324 NGot=  4160749568 MDV=  2440258714</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2440258714 LenY=  2440141309</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  58653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="342">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="342">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="342">-100.713699 -88.093897 -18.856396 -18.834443 -18.791105 -18.770620 -18.748913 -14.064353 -14.057496 -14.045805 -10.061124 -10.025258 -10.024131 -9.995615 -9.987777 -9.986408 -9.985675 -9.982560 -9.973057 -9.971505 -9.956435 -9.942815 -9.936619 -9.934904 -9.934558 -9.930858 -9.911121 -9.909582 -9.909518 -9.192632 -7.694660 -7.018517 -7.004743 -7.004095 -5.717573 -5.714255 -5.703366 -1.049858 -1.040530 -0.982559 -0.963326 -0.961850 -0.920967 -0.863633 -0.839406 -0.813010 -0.786671 -0.774230 -0.757815 -0.736509 -0.711353 -0.685407 -0.683544 -0.674664 -0.657743 -0.645869 -0.608664 -0.599690 -0.583448 -0.573448 -0.567558 -0.550656 -0.536696 -0.525758 -0.510201 -0.494589 -0.484533 -0.480678 -0.468973 -0.446019 -0.443898 -0.439491 -0.435613 -0.430564 -0.427957 -0.425882 -0.414146 -0.405632 -0.399520 -0.397173 -0.394892 -0.388218 -0.382827 -0.377315 -0.376594 -0.372014 -0.366398 -0.364858 -0.360826 -0.355686 -0.353772 -0.346809 -0.343363 -0.337569 -0.336377 -0.335574 -0.327950 -0.326129 -0.302550 -0.302255 -0.297281 -0.286049 -0.276424 -0.271464 -0.256977 -0.251489 -0.249759 -0.242536 -0.236977 -0.235552 -0.227555 -0.221718 -0.210817 -0.083773 -0.080876 -0.077408 -0.064695 -0.058117 -0.051016 -0.034417 -0.026336 -0.002881 0.006179 0.015731 0.042048 0.056016 0.056496 0.066438 0.071693 0.086627 0.087433 0.096599 0.098567 0.103257 0.106134 0.107962 0.113866 0.118750 0.123879 0.129182 0.129645 0.130916 0.134423 0.140555 0.144224 0.151255 0.156260 0.159582 0.163764 0.166649 0.172533 0.174628 0.177439 0.182571 0.191075 0.197189 0.206074 0.209428 0.211863 0.220368 0.227507 0.232188 0.237879 0.240411 0.244408 0.253699 0.255490 0.265690 0.268185 0.273582 0.276817 0.279333 0.284732 0.289971 0.294034 0.297444 0.305042 0.309987 0.316110 0.319597 0.330131 0.330488 0.334697 0.336813 0.339733 0.343774 0.348597 0.350775 0.355425 0.365023 0.368854 0.375474 0.378879 0.383151 0.388491 0.391807 0.396213 0.398575 0.403316 0.416645 0.422606 0.426613 0.435092 0.440164 0.442474 0.447376 0.454905 0.462254 0.468990 0.475036 0.481373 0.493587 0.495139 0.505834 0.511805 0.521332 0.527177 0.527656 0.531576 0.539643 0.549584 0.562138 0.575847 0.582561 0.584529 0.591549 0.596277 0.597899 0.617366 0.621644 0.627343 0.634822 0.649544 0.671385 0.674116 0.681777 0.683897 0.691208 0.698857 0.709529 0.724858 0.735478 0.747492 0.748075 0.754529 0.767179 0.782417 0.796455 0.802934 0.804582 0.813798 0.830011 0.835664 0.842529 0.856727 0.874214 0.878984 0.886552 0.890576 0.894430 0.899312 0.911725 0.916434 0.948444 0.953617 0.960604 0.974955 0.995796 1.003755 1.018795 1.033018 1.044766 1.059409 1.064234 1.069139 1.081285 1.092681 1.100757 1.108044 1.122917 1.124800 1.133491 1.144755 1.151362 1.164556 1.174530 1.187961 1.200406 1.205373 1.237970 1.249491 1.258873 1.293879 1.297935 1.308221 1.332672 1.411504 1.456016 1.497327 1.554165 1.636120 1.672150 1.685057 1.709695 1.714832 5.146989 5.155615 5.249215 5.893082 5.903432 5.941346 7.438621 8.857758 22.268442 22.365680 22.432775 22.442560 22.482618 22.516108 22.529236 22.550759 22.557954 22.583979 22.611813 22.625540 22.628572 22.633880 22.640789 22.646573 22.666340 22.727567 22.752676 31.473028 31.490665 31.508254 41.445588 41.470691 41.518992 41.528575 41.554409 191.680484 217.767827</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="342">137.016814 121.096098 29.115708 29.115923 29.116663 29.116974 29.117497 22.047432 22.044079 22.044472 15.956491 15.955909 15.956009 15.954592 15.957081 15.955137 15.957743 15.961439 15.956572 15.951172 15.953383 15.951615 15.954470 15.954637 15.955772 15.955707 15.954776 15.955589 15.956161 21.398303 18.393059 20.479064 20.497491 20.497948 17.454484 17.458806 17.473582 2.398613 2.510030 2.419342 2.450497 2.854995 2.050278 2.115166 1.906195 2.137923 1.508500 2.250764 1.801416 1.738842 1.698337 2.026828 1.756732 1.666038 1.706227 1.355192 1.829600 1.651228 1.911468 1.735404 1.643959 1.566919 1.628274 1.628308 1.707099 1.497773 1.403991 1.381573 1.462863 1.347678 1.482321 1.532716 1.677280 2.022882 1.816824 1.373114 1.473606 1.255313 1.561523 1.466437 1.505733 1.464292 1.465976 1.752770 1.897196 1.271723 1.706230 1.278779 1.537387 1.711907 1.679049 1.775354 1.760778 1.758456 1.612240 1.653347 1.358313 1.523685 1.760303 2.029784 2.082385 1.873115 2.230630 2.128503 2.416098 1.429866 2.017722 1.699854 2.026455 1.733356 2.182702 2.366337 1.912027 1.888686 2.292850 1.884974 1.504503 2.138476 1.988444 2.006877 2.702138 2.147645 2.963222 1.631274 1.995902 1.728341 1.689094 1.500830 1.720385 1.561631 1.457306 1.182330 1.282252 1.508961 1.751436 1.564333 1.868875 1.203248 1.472336 1.884338 1.311697 1.622526 1.370880 1.336069 1.633611 1.332769 1.275294 1.452223 1.413845 1.354860 1.286979 1.197397 1.653664 1.561312 1.645065 1.669410 1.358231 1.486547 1.576101 1.613494 2.062984 1.922654 1.570211 1.460016 1.748721 1.423647 1.673269 1.676626 1.625009 1.938324 1.556212 1.636487 1.806363 1.968422 1.917176 1.711204 1.580171 1.680797 1.872374 1.434041 1.926450 1.597033 1.896173 2.017142 1.938046 1.770493 2.099290 2.221979 1.859066 2.293522 2.017735 1.954109 1.790095 2.022840 1.936902 1.934248 2.132752 2.074940 2.146014 2.000837 1.967759 2.161323 2.017733 2.049774 2.279439 2.250447 1.783985 2.582199 2.465327 1.946746 1.942455 2.808894 2.184518 2.235147 2.522455 2.233315 2.374011 2.641380 2.745290 2.425911 2.516526 2.329021 2.445132 2.240292 2.237429 2.172010 3.116134 2.275924 2.159194 2.173130 2.255772 2.545143 2.330907 2.717774 2.566294 2.515422 2.513947 2.430725 2.628298 2.416028 2.475542 2.443153 2.661362 2.490859 2.618707 2.797954 2.775205 2.766144 2.656331 2.630223 2.673402 2.735646 2.763577 2.687373 2.706497 2.657824 2.806756 2.887264 2.883024 2.965888 2.840711 2.846939 2.969054 2.969543 2.987444 2.887505 2.805270 2.939226 3.006214 3.086950 2.948946 2.922502 2.842753 2.647019 3.004970 2.902618 2.982933 2.763510 2.718119 2.733953 2.772418 2.803646 2.969062 2.667779 2.813835 2.838770 2.900724 2.919628 2.979592 3.111107 3.172021 3.233448 2.673692 3.120111 3.012961 2.927702 4.156470 3.047660 4.062755 3.781278 4.832099 5.158300 5.182588 5.195311 5.202977 13.869922 13.872967 13.857522 16.513501 16.575309 16.511232 29.730913 34.894720 57.410977 57.410196 57.407661 57.408125 57.402790 57.410203 57.408919 57.406297 57.407377 57.394081 57.403187 57.390435 57.380809 57.386475 57.392762 57.396330 57.395387 57.390806 57.382168 80.065024 80.074421 80.073207 105.852827 105.843982 105.842489 105.842534 105.843872 495.233662 561.996105</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.123302150276D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT29747.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-13T02:44:46.000+02:00</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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl S O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">0.031016 0.292893 -0.162281 -0.400977 -0.187570 -0.235921 -0.172799 -0.061182 -0.436554 -0.003188 -0.489432 -0.205916 -0.109641 -0.166865 0.043672 -0.698515 -0.667343 0.154805 0.141754 -0.112158 -0.003873 0.282436 0.481114 -0.775228 -0.435488 -0.374379 -0.208457 -0.228527 -0.213245 0.331709 0.303649 0.318926 0.233401 0.251141 0.236802 0.246461 0.248401 0.226354 0.358630 0.388836 0.265561 0.252999 0.248781 0.261579 0.262341 0.241760 0.244520</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-18.77062 -18.74891 -14.06435 -14.05750 -14.04581 -10.06112 -10.02526 -10.02413 -9.99561 -9.98778 -9.98641 -9.98567 -9.98256 -9.97306 -9.97151 -9.95644 -9.94282 -9.93662 -9.93490 -9.93456 -9.93086 -9.91112 -9.90958 -9.90952 -9.19263 -7.69466 -7.01852 -7.00474 -7.00409 -5.71757 -5.71425 -5.70337 -1.04986 -1.04053 -0.98256 -0.96333 -0.96185 -0.92097 -0.86363 -0.83941 -0.81301 -0.78667 -0.77423 -0.75781 -0.73651 -0.71135 -0.68541 -0.68354 -0.67466 -0.65774 -0.64587 -0.60866 -0.59969 -0.58345 -0.57345 -0.56756 -0.55066 -0.53670 -0.52576 -0.51020 -0.49459 -0.48453 -0.48068 -0.46897 -0.44602 -0.44390 -0.43949 -0.43561 -0.43056 -0.42796 -0.42588 -0.41415 -0.40563 -0.39952 -0.39717 -0.39489 -0.38822 -0.38283 -0.37732 -0.37659 -0.37201 -0.36640 -0.36486 -0.36083 -0.35569 -0.35377 -0.34681 -0.34336 -0.33757 -0.33638 -0.33557 -0.32795 -0.32613 -0.30255 -0.30225 -0.29728 -0.28605 -0.27642 -0.27146 -0.25698 -0.25149 -0.24976 -0.24254 -0.23698 -0.23555 -0.22756 -0.22172 -0.21082</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.08377 -0.08088 -0.07741 -0.06469 -0.05812 -0.05102 -0.03442 -0.02634 -0.00288 0.00618 0.01573 0.04205 0.05602 0.05650 0.06644 0.07169 0.08663 0.08743 0.09660 0.09857 0.10326 0.10613 0.10796 0.11387 0.11875 0.12388 0.12918 0.12964 0.13092 0.13442 0.14056 0.14422 0.15126 0.15626 0.15958 0.16376 0.16665 0.17253 0.17463 0.17744 0.18257 0.19107 0.19719 0.20607 0.20943 0.21186 0.22037 0.22751 0.23219 0.23788 0.24041 0.24441 0.25370 0.25549 0.26569 0.26818 0.27358 0.27682 0.27933 0.28473 0.28997 0.29403 0.29744 0.30504 0.30999 0.31611 0.31960 0.33013 0.33049 0.33470 0.33681 0.33973 0.34377 0.34860 0.35078 0.35543 0.36502 0.36885 0.37547 0.37888 0.38315 0.38849 0.39181 0.39621 0.39857 0.40332 0.41665 0.42261 0.42661 0.43509 0.44016 0.44247 0.44738 0.45491 0.46225 0.46899 0.47504 0.48137 0.49359 0.49514 0.50583 0.51180 0.52133 0.52718 0.52766 0.53158 0.53964 0.54958 0.56214 0.57585 0.58256 0.58453 0.59155 0.59628 0.59790 0.61737 0.62164 0.62734 0.63482 0.64954 0.67138 0.67412 0.68178 0.68390 0.69121 0.69886 0.70953 0.72486 0.73548 0.74749 0.74808 0.75453 0.76718 0.78242 0.79646 0.80293 0.80458 0.81380 0.83001 0.83566 0.84253 0.85673 0.87421 0.87898 0.88655 0.89058 0.89443 0.89931 0.91173 0.91643 0.94844 0.95362 0.96060 0.97496 0.99580 1.00375 1.01880 1.03302 1.04477 1.05941 1.06423 1.06914 1.08129 1.09268 1.10076 1.10804 1.12292 1.12480 1.13349 1.14476 1.15136 1.16456 1.17453 1.18796 1.20041 1.20537 1.23797 1.24949 1.25887 1.29388 1.29794 1.30822 1.33267 1.41150 1.45602 1.49733 1.55416 1.63612 1.67215 1.68506 1.70969 1.71483 5.14699 5.15561 5.24922 5.89308 5.90343 5.94135 7.43862 8.85776 22.26844 22.36568 22.43278 22.44256 22.48262 22.51611 22.52924 22.55076 22.55795 22.58398 22.61181 22.62554 22.62857 22.63388 22.64079 22.64657 22.66634 22.72757 22.75268 31.47303 31.49067 31.50825 41.44559 41.47069 41.51899 41.52858 41.55441 191.68048 217.76783</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="342">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               size="342">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
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                                dictRef="g:totaloccup"
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               <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>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.16023598e+00 -3.99463262e-01 -1.27229643e+00</array>
                  </module>
               </property>
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4527</scalar>
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                  </list>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2131.5288516</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.019E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.202E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.3453538,2.9952213,-7.3405751,3.6285382,2.1393121,-0.3173134</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H18Cl1N3O5S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.160236 -0.3994633 -1.2722964</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
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                        id="a1"
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        x3="-4.79829951"
                        y3="1.54218703"
                        z3="-1.81867435"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.57249726"
                        y3="-1.07024031"
                        z3="-0.69616487"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.70168759"
                        y3="1.61119484"
                        z3="0.35880717"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.04862194"
                        y3="1.17127425"
                        z3="-0.09275298"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.56047972"
                        y3="-0.15669246"
                        z3="-0.38906665"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.10609591"
                        y3="2.04076976"
                        z3="-0.36332096"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.89191181"
                        y3="-1.48045868"
                        z3="-0.28885975"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.27801763"
                        y3="3.51838921"
                        z3="-0.27514327"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.42624121"
                        y3="-2.02054397"
                        z3="0.93865418"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.72654999"
                        y3="-2.2692766"
                        z3="-1.460831"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.77636858"
                        y3="-3.26741277"
                        z3="1.00741171"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.09257292"
                        y3="-3.52830282"
                        z3="-1.40812104"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.60720609"
                        y3="-4.02182512"
                        z3="-0.17544229"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.54925729"
                        y3="1.33453376"
                        z3="-1.42176414"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.30313482"
                        y3="-0.12702551"
                        z3="1.20739755"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.60252922"
                        y3="1.74560827"
                        z3="1.45963182"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.08262077"
                        y3="2.91457051"
                        z3="0.20793198"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.55505247"
                        y3="1.19789479"
                        z3="0.38532455"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.48731818"
                        y3="1.96522043"
                        z3="1.60401893"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.04181711"
                        y3="2.5779079"
                        z3="-2.1073174"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.93350833"
                        y3="1.21101379"
                        z3="-2.41900062"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.66377152"
                        y3="0.90208431"
                        z3="-2.07810748"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.86033879"
                        y3="-0.21953774"
                        z3="-0.22432411"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.26052168"
                        y3="-2.08542222"
                        z3="-0.8159834"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.5284625"
                        y3="3.94715069"
                        z3="-1.26224337"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.34641148"
                        y3="3.96351186"
                        z3="0.10498676"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.10238309"
                        y3="3.7712023"
                        z3="0.41606962"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.105689"
                        y3="-1.87472973"
                        z3="-2.40892124"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.41165719"
                        y3="-3.63725416"
                        z3="1.96924722"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.97354396"
                        y3="-4.11687132"
                        z3="-2.32307557"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.09954644"
                        y3="-4.99056159"
                        z3="-0.12703298"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">417.73839999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17,21,26H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,16,17,28,29,26,27,22,23,25,20,21,14,13,19,15,11,18,12,1,9,10,8,6,3,4,5,7,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,22.2,24.1,25.1,27.1/rA:47ClSO1OO1O1ONNN2CCCCC3CCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s2s8;s2;s8s12;s9s11;s3s8s14;s12;s12;s4s5s13;s6s9;s19;s10s20;s7s20;s21;s22;s1s23;s23;s25;s26;s27s28;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s4;s24;s24;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002814</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H18ClN3O5S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.69176"
                        y3="-1.1111"
                        z3="2.49249"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.0337"
                        y3="2.69767"
                        z3="0.08449"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4969"
                        y3="-1.15949"
                        z3="1.9300"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.87292"
                        y3="-1.36007"
                        z3="-0.2547"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.03913"
                        y3="-1.65308"
                        z3="-1.65752"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.48602"
                        y3="2.76299"
                        z3="0.85517"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.19499"
                        y3="1.30256"
                        z3="-0.82292"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.5212"
                        y3="0.0797"
                        z3="0.10643"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.66341"
                        y3="0.70131"
                        z3="0.17546"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.84014"
                        y3="-0.12678"
                        z3="-0.83421"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.82356"
                        y3="1.30558"
                        z3="-0.35748"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.51014"
                        y3="1.48254"
                        z3="-0.30298"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.97994"
                        y3="0.04952"
                        z3="0.16447"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.66503"
                        y3="0.98019"
                        z3="0.66721"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.5496"
                        y3="-0.25022"
                        z3="1.0838"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.72914"
                        y3="1.91873"
                        z3="0.52806"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.7983"
                        y3="1.54219"
                        z3="-1.81867"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.5725"
                        y3="-1.07024"
                        z3="-0.69617"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.70169"
                        y3="1.6112"
                        z3="0.35881"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.04862"
                        y3="1.17127"
                        z3="-0.09275"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.56048"
                        y3="-0.15669"
                        z3="-0.38907"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.1061"
                        y3="2.04077"
                        z3="-0.36332"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.89191"
                        y3="-1.48046"
                        z3="-0.28886"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.27802"
                        y3="3.51839"
                        z3="-0.27514"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.42624"
                        y3="-2.02054"
                        z3="0.93865"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.72655"
                        y3="-2.26928"
                        z3="-1.46083"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.77637"
                        y3="-3.26741"
                        z3="1.00741"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.09257"
                        y3="-3.5283"
                        z3="-1.40812"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.60721"
                        y3="-4.02182"
                        z3="-0.17544"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.54926"
                        y3="1.33453"
                        z3="-1.42176"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.30314"
                        y3="-0.12703"
                        z3="1.2074"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.60253"
                        y3="1.74561"
                        z3="1.45963"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.08262"
                        y3="2.91457"
                        z3="0.20793"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.55505"
                        y3="1.1979"
                        z3="0.38533"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.48732"
                        y3="1.96522"
                        z3="1.60402"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.04182"
                        y3="2.57791"
                        z3="-2.10732"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.93351"
                        y3="1.21101"
                        z3="-2.4190"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.66377"
                        y3="0.90208"
                        z3="-2.07811"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.86034"
                        y3="-0.21954"
                        z3="-0.22432"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.26052"
                        y3="-2.08542"
                        z3="-0.81598"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.52846"
                        y3="3.94715"
                        z3="-1.26224"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.34641"
                        y3="3.96351"
                        z3="0.10499"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.10238"
                        y3="3.7712"
                        z3="0.41607"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.10569"
                        y3="-1.87473"
                        z3="-2.40892"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.41166"
                        y3="-3.63725"
                        z3="1.96925"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.97354"
                        y3="-4.11687"
                        z3="-2.32308"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.09955"
                        y3="-4.99056"
                        z3="-0.12703"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <formula concise="C 19 H 18 Cl 1 N 3 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">417.73839999999973</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17,21,26H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,16,17,28,29,26,27,22,23,25,20,21,14,13,19,15,11,18,12,1,9,10,8,6,3,4,5,7,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,22.2,24.1,25.1,27.1/rA:47ClSO1OO1O1ONNN2CCCCC3CCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s2s8;s2;s8s12;s9s11;s3s8s14;s12;s12;s4s5s13;s6s9;s19;s10s20;s7s20;s21;s22;s1s23;s23;s25;s26;s27s28;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s4;s24;s24;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2280.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=000002814-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000002814</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000221 0.000068 0.078708 0.025069</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">-3.250375e-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">3118.4146592493</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">792</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">113</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">113</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="2.69176"
                                 y3="-1.111096"
                                 z3="2.49249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.033702"
                                 y3="2.697674"
                                 z3="0.084492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.496904"
                                 y3="-1.159488"
                                 z3="1.930002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.872923"
                                 y3="-1.360068"
                                 z3="-0.254704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.03913"
                                 y3="-1.653082"
                                 z3="-1.65752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.48602"
                                 y3="2.762987"
                                 z3="0.855165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.194988"
                                 y3="1.30256"
                                 z3="-0.822922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.521196"
                                 y3="0.079695"
                                 z3="0.106428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.663407"
                                 y3="0.70131"
                                 z3="0.175463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.840142"
                                 y3="-0.126775"
                                 z3="-0.834213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.823563"
                                 y3="1.305577"
                                 z3="-0.357481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.51014"
                                 y3="1.482538"
                                 z3="-0.30298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.979943"
                                 y3="0.049517"
                                 z3="0.164465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.665032"
                                 y3="0.980189"
                                 z3="0.667214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.549602"
                                 y3="-0.25022"
                                 z3="1.083804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.72914"
                                 y3="1.918725"
                                 z3="0.528062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.7983"
                                 y3="1.542187"
                                 z3="-1.818674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.572497"
                                 y3="-1.07024"
                                 z3="-0.696165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.701688"
                                 y3="1.611195"
                                 z3="0.358807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.048622"
                                 y3="1.171274"
                                 z3="-0.092753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.56048"
                                 y3="-0.156692"
                                 z3="-0.389067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.106096"
                                 y3="2.04077"
                                 z3="-0.363321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.891912"
                                 y3="-1.480459"
                                 z3="-0.28886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.278018"
                                 y3="3.518389"
                                 z3="-0.275143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.426241"
                                 y3="-2.020544"
                                 z3="0.938654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.72655"
                                 y3="-2.269277"
                                 z3="-1.460831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.776369"
                                 y3="-3.267413"
                                 z3="1.007412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.092573"
                                 y3="-3.528303"
                                 z3="-1.408121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.607206"
                                 y3="-4.021825"
                                 z3="-0.175442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.549257"
                                 y3="1.334534"
                                 z3="-1.421764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.303135"
                                 y3="-0.127026"
                                 z3="1.207398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.602529"
                                 y3="1.745608"
                                 z3="1.459632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.082621"
                                 y3="2.914571"
                                 z3="0.207932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.555052"
                                 y3="1.197895"
                                 z3="0.385325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.487318"
                                 y3="1.96522"
                                 z3="1.604019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.041817"
                                 y3="2.577908"
                                 z3="-2.107317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.933508"
                                 y3="1.211014"
                                 z3="-2.419001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.663772"
                                 y3="0.902084"
                                 z3="-2.078107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.860339"
                                 y3="-0.219538"
                                 z3="-0.224324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.260522"
                                 y3="-2.085422"
                                 z3="-0.815983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.528462"
                                 y3="3.947151"
                                 z3="-1.262243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.346411"
                                 y3="3.963512"
                                 z3="0.104987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.102383"
                                 y3="3.771202"
                                 z3="0.41607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.105689"
                                 y3="-1.87473"
                                 z3="-2.408921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.411657"
                                 y3="-3.637254"
                                 z3="1.969247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.973544"
                                 y3="-4.116871"
                                 z3="-2.323076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.099546"
                                 y3="-4.990562"
                                 z3="-0.127033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 Cl 1 N 3 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">417.73839999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17,21,26H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,16,17,28,29,26,27,22,23,25,20,21,14,13,19,15,11,18,12,1,9,10,8,6,3,4,5,7,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,22.2,24.1,25.1,27.1/rA:47ClSO1OO1O1ONNN2CCCCC3CCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s2s8;s2;s8s12;s9s11;s3s8s14;s12;s12;s4s5s13;s6s9;s19;s10s20;s7s20;s21;s22;s1s23;s23;s25;s26;s27s28;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s4;s24;s24;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 7.286021 0.000000 4.226540 4.543716 0.000000 8.997936 4.964021 4.895173 0.000000 7.925983 4.793179 4.424575 2.327348 0.000000 4.375290 4.585421 5.043701 8.507963 7.506166 0.000000 4.804565 8.395301 7.643408 11.397856 9.731460 4.324959 0.000000 5.855441 2.667763 2.431084 3.665707 2.901405 4.880414 7.867565 0.000000 3.573184 4.202661 3.347823 6.867163 5.569277 2.321465 4.679049 3.245438 0.000000 4.080611 8.415400 6.990389 10.799380 9.047039 4.738656 1.472767 7.424064 4.376104 0.000000 5.860954 1.896763 3.378732 4.849076 3.918227 3.814170 7.033968 1.484820 2.614228 6.832560 0.000000 8.149169 1.951041 4.587603 3.152763 3.448005 6.239774 9.720712 2.468093 5.254028 9.502624 2.692950 0.000000 7.160890 2.813273 3.277849 2.397083 2.494389 6.141395 9.312594 1.460213 4.688886 8.878194 2.549527 1.597862 0.000000 4.355819 2.983273 2.620088 5.783499 4.870631 2.800128 6.055102 2.137923 1.443725 5.812624 1.580529 3.997310 3.479589 0.000000 4.551336 3.448370 1.243220 4.659879 3.959877 4.283304 7.178873 1.417075 2.574471 6.672545 2.138425 3.700055 2.615642 1.571597 0.000000 9.162442 2.840581 5.417809 3.374001 4.515607 7.271747 11.024581 3.721654 6.516984 10.851248 4.051379 1.538457 2.585697 5.152223 4.741488 0.000000 9.040301 2.840950 5.678982 3.467550 3.288169 6.937755 10.045633 3.321160 5.874853 9.831285 3.322669 1.543996 2.613544 4.855861 4.710747 2.552531 0.000000 7.933386 4.144212 4.045243 1.403565 1.244343 7.335249 10.052363 2.484822 5.595786 9.460812 3.649089 2.583633 1.531555 4.618587 3.602585 3.430811 2.852330 0.000000 3.597737 4.866169 4.514015 8.159628 6.904931 1.272599 3.700660 4.499104 1.392671 3.780705 3.610245 6.248306 5.895552 2.468734 3.815937 7.439115 6.855365 6.904235 0.000000 3.466994 6.273434 5.494160 9.275122 7.788563 2.423597 2.270962 5.679268 2.445824 2.333289 4.881220 7.568089 7.122164 3.795430 4.954654 8.831376 8.043044 7.966803 1.487168 0.000000 3.157362 7.201035 5.653390 9.510797 7.848709 3.791573 2.233666 6.106405 3.073743 1.355207 5.579171 8.235860 7.563524 4.501464 5.318932 9.562715 8.648651 8.189884 2.672049 1.453717 0.000000 4.482216 7.183925 6.847963 10.543164 9.036825 2.978440 1.393511 6.927300 3.733169 2.336411 5.975065 8.634511 8.344320 4.995047 6.271342 9.876301 9.036310 9.225353 2.546995 1.395522 2.264332 0.000000 2.812898 7.260103 4.928294 8.765728 7.066992 4.614343 3.651654 5.647307 3.153085 2.434229 5.477446 7.973075 7.054695 4.429528 4.808819 9.302922 8.403337 7.486760 3.375564 2.663589 1.486400 3.725432 0.000000 5.622112 7.366421 7.752091 11.262387 9.890906 3.105395 2.459836 7.628861 4.604823 3.730384 6.490964 9.020930 8.967734 5.635977 7.071796 10.165986 9.416337 9.978196 3.267531 2.655867 3.746206 1.490198 5.187481 0.000000 1.819891 7.266509 4.137059 8.410497 6.976831 4.875772 4.670346 5.438818 3.331446 3.543492 5.550124 7.869347 6.776704 4.316717 4.354589 9.066238 8.514100 7.249693 3.748430 3.411577 2.554072 4.583811 1.419624 5.965078 0.000000 4.119629 7.761387 5.528738 8.731113 6.796529 5.676833 4.388409 5.959262 3.969686 3.074124 5.890712 8.233251 7.279797 5.156591 5.370031 9.643327 8.442670 7.436296 4.406755 3.716552 2.511401 4.656628 1.422355 6.108190 2.430963 0.000000 2.773644 7.718214 4.001104 7.983894 6.597572 6.039305 5.993474 5.521229 4.204948 4.758350 5.977849 7.987450 6.696843 4.911038 4.491255 9.135561 8.622371 6.930934 4.922101 4.746676 3.848349 5.956790 2.473451 7.345087 1.407744 2.826896 0.000000 4.627816 8.201791 5.444143 8.335511 6.416887 6.713472 5.771020 6.049659 4.737075 4.410091 6.309228 8.362158 7.221445 5.677843 5.497359 9.726156 8.565194 7.139476 5.448786 4.972952 3.815886 6.013356 2.466851 7.464293 2.809275 1.410621 2.450071 0.000000 4.094687 8.170512 4.718195 7.939998 6.299890 6.863710 6.452944 5.826287 4.829275 5.104632 6.339127 8.230200 6.921531 5.558172 5.077021 9.466099 8.642277 6.868168 5.659087 5.390064 4.335916 6.560092 2.849890 7.999875 2.432520 2.444705 1.413116 1.413734 0.000000 6.268071 2.516055 4.178184 5.226566 3.896267 4.054354 6.770855 2.203329 2.801426 6.580658 1.099446 3.168661 3.174213 2.295919 2.964678 4.649142 3.279777 3.930574 3.716937 4.788885 5.422143 5.796731 5.378814 6.327803 5.712504 5.592093 6.175646 6.075384 6.340912 0.000000 7.179722 3.294132 3.076210 2.474342 3.256732 6.480012 9.817345 2.104798 5.139803 9.368441 3.263353 2.216932 1.106042 3.841031 2.759057 2.584586 3.491214 2.141439 6.308678 7.577883 8.024090 8.825059 7.472568 9.440507 6.995866 7.818258 6.845611 7.701604 7.212062 4.078296 0.000000 4.481059 2.950939 3.075831 6.353048 5.751344 2.400516 6.246403 2.878838 2.083805 6.195983 2.233036 4.294814 3.995135 1.103494 2.240876 5.213438 5.328524 5.323261 2.557205 4.008823 4.936302 5.057809 5.067134 5.474663 4.860943 5.977556 5.567229 6.580404 6.389028 3.060673 4.155101 0.000000 9.920432 3.059116 6.371207 4.304712 5.340339 7.597777 11.438781 4.553084 7.099892 11.386071 4.587824 2.187338 3.554107 5.770879 5.597438 1.104147 2.764064 4.356212 7.894113 9.301027 10.137971 10.242061 10.005265 10.389456 9.863572 10.356570 10.030943 10.533568 10.363108 5.069893 3.662897 5.741484 0.000000 9.760897 3.839237 5.790349 2.723621 4.316381 8.205431 11.812462 4.195253 7.238563 11.536571 4.790652 2.176339 2.828204 5.900779 5.257322 1.105486 2.839424 3.200716 8.267120 9.615603 10.235164 10.720587 9.842420 11.098483 9.556576 10.078577 9.473043 10.016727 9.704761 5.323742 2.739042 6.073438 1.789312 0.000000 8.783531 2.977530 5.078727 3.828979 5.082027 7.058658 10.974553 3.820453 6.439694 10.815630 4.207816 2.196475 2.830974 5.010223 4.548011 1.103777 3.516892 3.916856 7.304635 8.739088 9.504607 9.793351 9.255657 10.065057 8.885575 9.736113 8.972042 9.833948 9.452167 5.006141 2.436615 4.891855 1.790171 1.792780 0.000000 9.724978 2.975046 6.544806 4.430640 4.371381 7.170998 10.395593 4.182734 6.425129 10.324205 3.877875 2.176729 3.561086 5.422820 5.511545 2.802170 1.102422 3.939619 7.245078 8.455311 9.188576 9.328148 9.095119 9.544668 9.284158 9.179361 9.505629 9.416698 9.565465 3.770138 4.341619 5.755269 2.560663 3.226078 3.787859 0.000000 8.567912 3.047505 5.519977 3.880203 2.965477 6.519208 9.267432 3.106815 5.303081 9.015440 2.951385 2.209926 2.832936 4.501215 4.481948 3.522830 1.103600 2.929265 6.295379 7.359562 7.883597 8.339637 7.639888 8.794843 7.884366 7.575413 8.024918 7.732830 7.944537 2.587352 3.883007 5.140526 3.797574 3.838868 4.378109 1.787147 0.000000 9.734381 3.849448 6.138225 2.913052 3.056997 7.948998 10.938397 3.914627 6.719530 10.627231 4.227359 2.195192 2.931088 5.703533 5.315250 2.798205 1.107285 2.643994 7.790468 8.939793 9.437197 9.984359 9.059671 10.437189 9.115422 8.990888 9.069776 8.957572 8.985106 4.188918 3.702019 6.232440 3.074331 2.636358 3.836593 1.787755 1.790380 0.000000 3.395594 4.875351 3.328847 6.829242 5.302254 3.232991 4.632956 3.410823 1.023021 4.027332 3.089828 5.634296 4.863320 2.135636 2.742254 6.968464 6.137249 5.519242 2.097497 2.596199 2.705892 3.957683 2.391940 5.065097 2.654843 3.035313 3.412598 3.723936 3.875253 3.107275 5.359090 2.972792 7.629822 7.574220 6.957640 6.797559 5.462971 6.874487 0.000000 9.593678 5.839626 5.575827 0.995693 2.414474 9.290249 11.946011 4.418273 7.529252 11.272150 5.603187 4.007162 3.274184 6.550370 5.400919 4.256996 4.037701 1.973418 8.856743 9.888847 10.017701 11.166787 9.187540 11.948056 8.862438 9.012053 8.325472 8.497454 8.127798 5.853126 3.429395 7.201951 5.106856 3.508569 4.781418 4.989933 4.341791 3.297614 7.385001 0.000000 6.561810 7.782108 8.518992 11.720517 10.243168 3.891287 2.762448 8.156479 5.247965 4.108190 6.938640 9.417581 9.466784 6.284747 7.750143 10.608398 9.647899 10.407791 4.009382 3.356058 4.305921 2.149591 5.751932 1.104955 6.699005 6.475361 8.048309 7.863666 8.556837 6.617392 10.034697 6.211478 10.762096 11.537642 10.604686 9.704598 8.968248 10.668632 5.647451 12.369044 0.000000 5.646272 6.504507 7.282411 10.652042 9.444510 2.337751 3.370299 7.036537 4.224386 4.454635 5.831563 8.249064 8.306525 5.030705 6.533342 9.312667 8.712038 9.417516 2.881481 2.815026 4.155237 2.119757 5.477089 1.100239 6.111517 6.456289 7.454239 7.745250 8.177352 5.762817 8.744333 4.727398 9.487756 10.284269 9.180144 8.785019 8.181930 9.763280 4.877182 11.389950 1.807437 0.000000 5.827474 8.213299 8.375815 12.134134 10.830046 3.779866 2.763670 8.475969 5.402466 4.101975 7.392321 9.907352 9.818497 6.412168 7.801705 10.989363 10.391637 10.875658 4.029099 3.352083 4.295819 2.143463 5.741346 1.105110 6.401496 6.756828 7.807314 8.103666 8.561391 7.318422 10.212059 6.143132 11.219690 11.938117 10.808079 10.521227 9.810174 11.417655 5.859270 12.842648 1.782436 1.793654 0.000000 4.977781 8.050845 6.365665 9.247757 7.187640 5.897966 4.120162 6.465956 4.390873 2.922906 6.214522 8.585283 7.780181 5.641942 6.042342 10.053376 8.631150 7.907925 4.667249 3.827013 2.690409 4.529507 2.166982 5.917187 3.418943 1.094664 3.921478 2.182271 3.441496 5.739545 8.427509 6.467104 10.686925 10.515643 10.231748 9.289715 7.685845 9.204541 3.543123 9.503039 6.101922 6.361034 6.621473 0.000000 2.879917 7.965226 3.821072 7.949631 6.841159 6.496906 6.819939 5.723036 4.754017 5.651315 6.349165 8.151255 6.776346 5.227687 4.585310 9.161708 8.929643 7.035914 5.497622 5.482102 4.721588 6.703792 3.455715 8.028483 2.169160 3.919916 1.093126 3.447047 2.187653 6.707059 6.749886 5.769910 10.109048 9.452826 8.894772 9.843472 8.445899 9.329971 4.098352 8.308310 8.813637 8.061661 8.421344 5.014438 0.000000 5.721905 8.792435 6.235286 8.570016 6.531881 7.594165 6.480617 6.611834 5.583370 5.133709 6.905398 8.801837 7.680538 6.471780 6.242626 10.192583 8.839527 7.401314 6.330651 5.839059 4.684205 6.804775 3.454288 8.234186 3.903640 2.173497 3.442762 1.094405 2.180727 6.552885 8.232849 7.437318 10.988584 10.407647 10.396075 9.699583 7.955427 9.142129 4.564339 8.613824 8.525340 8.548266 8.917076 2.513229 4.355432 0.000000 4.944421 8.731406 5.064590 7.862068 6.315628 7.825062 7.540576 6.234724 5.716566 6.176454 6.945433 8.567413 7.161604 6.276498 5.563718 9.736444 8.962313 6.918447 6.646940 6.462840 5.430576 7.650804 3.944564 9.084430 3.422983 3.439702 2.171243 2.183000 1.094766 6.978490 7.390781 7.126749 10.685825 9.856591 9.734794 9.945833 8.309290 9.180002 4.778007 7.942612 9.639963 9.234591 9.648118 4.352015 2.514606 2.519884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H18ClN3O5S</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="-3.01871"
                                 y3="0.984562"
                                 z3="2.278927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.119264"
                                 y3="-2.337146"
                                 z3="0.186649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.171326"
                                 y3="1.391829"
                                 z3="1.902936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.608777"
                                 y3="1.948726"
                                 z3="-0.087444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.822535"
                                 y3="2.064793"
                                 z3="-1.574862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.408287"
                                 y3="-2.787799"
                                 z3="0.756103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.149248"
                                 y3="-1.675539"
                                 z3="-1.107592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.381402"
                                 y3="0.226222"
                                 z3="0.145879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.737185"
                                 y3="-0.670023"
                                 z3="0.082422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.919428"
                                 y3="-0.220916"
                                 z3="-1.124818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.814537"
                                 y3="-1.061005"
                                 z3="-0.329936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.501034"
                                 y3="-1.002292"
                                 z3="-0.153112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.827867"
                                 y3="0.384197"
                                 z3="0.268382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.586551"
                                 y3="-0.826379"
                                 z3="0.637056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.341225"
                                 y3="0.481131"
                                 z3="1.073864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.713978"
                                 y3="-1.321064"
                                 z3="0.737956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.862253"
                                 y3="-1.053681"
                                 z3="-1.653379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.359893"
                                 y3="1.541592"
                                 z3="-0.581939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.700021"
                                 y3="-1.664889"
                                 z3="0.233155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.057952"
                                 y3="-1.349275"
                                 z3="-0.284608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.668858"
                                 y3="-0.074455"
                                 z3="-0.62361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.022642"
                                 y3="-2.310707"
                                 z3="-0.588753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.122775"
                                 y3="1.303636"
                                 z3="-0.513878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.069749"
                                 y3="-3.7966"
                                 z3="-0.485841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.762241"
                                 y3="1.896108"
                                 z3="0.7248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.972984"
                                 y3="2.090593"
                                 z3="-1.689189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.226664"
                                 y3="3.195614"
                                 z3="0.803456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.453545"
                                 y3="3.40064"
                                 z3="-1.627457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.069612"
                                 y3="3.948506"
                                 z3="-0.382033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.592703"
                                 y3="-1.125793"
                                 z3="-1.404819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.08654"
                                 y3="0.600023"
                                 z3="1.32187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.554445"
                                 y3="-1.585339"
                                 z3="1.437461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.16667"
                                 y3="-2.285826"
                                 z3="0.449087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.479991"
                                 y3="-0.532588"
                                 z3="0.621201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.428169"
                                 y3="-1.376329"
                                 z3="1.802654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.207525"
                                 y3="-2.067401"
                                 z3="-1.915089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.000366"
                                 y3="-0.806011"
                                 z3="-2.296609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.679963"
                                 y3="-0.343485"
                                 z3="-1.88371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.994678"
                                 y3="0.225563"
                                 z3="-0.339712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.957322"
                                 y3="2.698746"
                                 z3="-0.641873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.236724"
                                 y3="-4.256691"
                                 z3="-1.476478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.121432"
                                 y3="-4.154435"
                                 z3="-0.057853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.899839"
                                 y3="-4.112547"
                                 z3="0.171727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.272783"
                                 y3="1.653798"
                                 z3="-2.647113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.939711"
                                 y3="3.606695"
                                 z3="1.774843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.344262"
                                 y3="3.986983"
                                 z3="-2.545053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.650536"
                                 y3="4.958322"
                                 z3="-0.325806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 Cl 1 N 3 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">417.73839999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17,21,26H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,16,17,28,29,26,27,22,23,25,20,21,14,13,19,15,11,18,12,1,9,10,8,6,3,4,5,7,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,22.2,24.1,25.1,27.1/rA:47ClSO1OO1O1ONNN2CCCCC3CCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s2s8;s2;s8s12;s9s11;s3s8s14;s12;s12;s4s5s13;s6s9;s19;s10s20;s7s20;s21;s22;s1s23;s23;s25;s26;s27s28;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s4;s24;s24;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2330803 0.0885811 0.0742119</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= 23871 NPrTT= 120956 LenC2= 19140 LenP2D= 57161.</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= 342 RedAO= T EigKep= 7.72D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 327 327 327 327 327 MxSgAt= 47 MxSgA2= 47.</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">-2130.96269502261</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2130.08075473599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.881940286624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.06721293406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.986458198073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.40382419124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.336611257179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.44037114265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036546951405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52301566891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082644526266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52774145143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004725782515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52837931602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000637864587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52863503222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000255716207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52866361639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028584166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52883561487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171998487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52880486273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030752141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52883842264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033559910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52883968539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001262752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52883993095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000245554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52883997225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52883997444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52883997471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52883997476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2131.52883997472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</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">-2131.52883997</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">2.123302250838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.124886237278e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.875616622718e+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">Keep J ints in memory in canonical form, NReq=1740668047.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      374884 IEndB=      374884 NGot=  4160749568 MDV=  2440258154</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2440258154 LenY=  2440140749</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  58653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 4160748752 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="9">Keep J ints in memory in canonical form, NReq=1740307323.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 2.59D-14 1.00D-09 XBig12= 5.02D+02 7.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 2.13D+02 2.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 1.05D+00 1.18D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 7.48D-04 1.54D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">122 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 1.47D-07 2.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 1.45D-11 2.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 3.66D-15 5.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 710 with 144 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 265.56 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">292.850 33.186 293.198 10.729 -11.766 210.626</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">469.792 69.327 569.489 40.345 -35.196 444.626</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">PT5699.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-13T02:56:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-100.71370 -88.09389 -18.85640 -18.83445 -18.79110 -18.77061 -18.74890 -14.06435 -14.05750 -14.04581 -10.06113 -10.02525 -10.02413 -9.99560 -9.98779 -9.98640 -9.98568 -9.98257 -9.97306 -9.97150 -9.95643 -9.94280 -9.93661 -9.93490 -9.93455 -9.93084 -9.91112 -9.90959 -9.90952 -9.19263 -7.69466 -7.01852 -7.00474 -7.00409 -5.71757 -5.71425 -5.70336 -1.04986 -1.04053 -0.98255 -0.96332 -0.96185 -0.92097 -0.86363 -0.83940 -0.81301 -0.78668 -0.77423 -0.75781 -0.73651 -0.71135 -0.68540 -0.68354 -0.67466 -0.65774 -0.64587 -0.60866 -0.59969 -0.58345 -0.57345 -0.56755 -0.55065 -0.53670 -0.52576 -0.51020 -0.49459 -0.48453 -0.48068 -0.46897 -0.44601 -0.44390 -0.43949 -0.43561 -0.43056 -0.42796 -0.42588 -0.41414 -0.40563 -0.39952 -0.39717 -0.39489 -0.38822 -0.38283 -0.37731 -0.37659 -0.37202 -0.36640 -0.36486 -0.36083 -0.35568 -0.35377 -0.34681 -0.34336 -0.33757 -0.33638 -0.33557 -0.32795 -0.32613 -0.30255 -0.30226 -0.29728 -0.28604 -0.27642 -0.27146 -0.25698 -0.25149 -0.24976 -0.24253 -0.23698 -0.23555 -0.22755 -0.22171 -0.21081</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.08377 -0.08088 -0.07741 -0.06469 -0.05812 -0.05101 -0.03442 -0.02633 -0.00288 0.00618 0.01572 0.04205 0.05600 0.05648 0.06644 0.07169 0.08663 0.08743 0.09661 0.09857 0.10327 0.10613 0.10796 0.11387 0.11874 0.12387 0.12918 0.12965 0.13092 0.13442 0.14055 0.14422 0.15124 0.15626 0.15959 0.16376 0.16665 0.17253 0.17464 0.17744 0.18256 0.19107 0.19721 0.20608 0.20942 0.21189 0.22037 0.22751 0.23219 0.23789 0.24044 0.24442 0.25373 0.25550 0.26569 0.26817 0.27361 0.27679 0.27932 0.28473 0.28997 0.29403 0.29746 0.30502 0.31000 0.31610 0.31961 0.33012 0.33048 0.33470 0.33682 0.33972 0.34377 0.34858 0.35077 0.35544 0.36503 0.36886 0.37549 0.37892 0.38314 0.38851 0.39182 0.39620 0.39859 0.40333 0.41663 0.42262 0.42662 0.43508 0.44016 0.44248 0.44738 0.45487 0.46224 0.46897 0.47505 0.48136 0.49360 0.49512 0.50584 0.51182 0.52138 0.52718 0.52766 0.53157 0.53965 0.54957 0.56214 0.57585 0.58258 0.58453 0.59156 0.59627 0.59791 0.61740 0.62166 0.62735 0.63484 0.64955 0.67138 0.67411 0.68177 0.68389 0.69120 0.69884 0.70954 0.72486 0.73548 0.74750 0.74809 0.75452 0.76718 0.78243 0.79646 0.80296 0.80457 0.81380 0.83003 0.83566 0.84253 0.85668 0.87422 0.87899 0.88656 0.89055 0.89443 0.89934 0.91176 0.91645 0.94844 0.95362 0.96060 0.97498 0.99581 1.00374 1.01881 1.03301 1.04478 1.05941 1.06425 1.06920 1.08128 1.09267 1.10077 1.10804 1.12291 1.12480 1.13350 1.14477 1.15136 1.16459 1.17455 1.18796 1.20041 1.20541 1.23798 1.24950 1.25889 1.29388 1.29793 1.30822 1.33265 1.41152 1.45601 1.49733 1.55417 1.63612 1.67215 1.68506 1.70968 1.71482 5.14699 5.15563 5.24920 5.89309 5.90343 5.94134 7.43863 8.85776 22.26845 22.36568 22.43278 22.44257 22.48262 22.51612 22.52923 22.55077 22.55796 22.58397 22.61182 22.62554 22.62857 22.63388 22.64079 22.64658 22.66635 22.72758 22.75269 31.47303 31.49066 31.50825 41.44559 41.47069 41.51900 41.52858 41.55441 191.68049 217.76783</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl S O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.018047 0.226427 -0.177463 -0.413225 -0.200496 -0.280164 -0.203795 -0.123761 -0.383784 -0.035131 -0.445798 -0.161772 -0.074753 -0.163325 0.092441 -0.689568 -0.656814 0.158181 0.173035 -0.123683 0.065083 0.276243 0.387576 -0.782860 -0.322346 -0.355775 -0.201064 -0.228792 -0.217570 0.310296 0.292158 0.309515 0.230523 0.243228 0.240415 0.242347 0.251725 0.221459 0.340458 0.386876 0.245500 0.301096 0.254055 0.263255 0.266658 0.240408 0.241026</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl S O O O O O N N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.018047 0.226427 -0.177463 -0.026349 -0.200496 -0.280164 -0.203795 -0.123761 -0.043326 -0.035131 -0.135501 -0.161772 0.217405 0.146190 0.092441 0.024598 0.058716 0.158181 0.173035 -0.123683 0.065083 0.276243 0.387576 0.017791 -0.322346 -0.092520 0.065594 0.011616 0.023456</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">2.17321010e+00 5.71842849e-01 -1.18106787e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.92850325e+02 3.31858205e+01 2.93198188e+02 1.07287364e+01 -1.17655253e+01 2.10625620e+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">-4.6376 -0.0013 -0.0007 -0.0005 2.7839 7.2234 11.1298 22.8289 24.2419</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">10.1460 22.7031 24.1682 34.3191 41.3524 47.3282 58.5230 63.5673 67.4859 78.0094 94.9161 103.1186 120.8588 131.5885 147.7554 167.2677 176.8049 211.4992 226.7140 234.9105 244.4499 254.5653 266.4864 279.4130 286.2062 292.3642 296.2829 322.8626 339.7098 360.2233 371.2200 385.9735 396.9247 418.3710 428.1572 447.4792 456.3671 475.3193 499.9206 520.8107 549.4658 559.7388 571.2994 583.7525 601.4007 621.9505 634.3481 672.7367 680.1155 687.2518 697.3270 717.6490 725.0772 739.0361 763.0269 772.2122 777.5116 786.0246 813.2767 832.2306 864.2515 874.7365 907.5397 942.4128 943.1245 945.8115 957.3560 962.9774 975.1093 989.1062 993.6530 1009.8154 1023.1134 1037.8221 1041.1891 1050.8336 1063.0753 1067.5223 1124.1576 1127.9040 1133.7528 1140.9354 1154.5294 1175.4572 1179.4444 1195.8758 1204.9485 1218.7597 1236.3845 1249.7754 1257.7165 1278.3177 1286.7754 1294.3258 1328.6426 1359.0105 1359.6817 1381.8700 1388.0153 1398.7660 1401.4123 1406.0180 1426.7612 1446.8417 1458.8515 1464.4499 1470.3585 1478.5642 1480.6915 1484.6963 1489.9389 1567.5468 1588.0216 1595.2953 1605.6283 1677.7310 1725.5859 2981.0066 2988.1845 2992.9005 3025.3446 3058.4436 3073.8772 3075.7220 3085.2808 3086.2144 3095.2882 3106.2059 3124.5232 3144.0665 3155.7514 3170.5340 3183.0334 3513.8997 3514.1666</array>
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.681</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.803</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.447</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.914350</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4526</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-172.5835 -171.2374 -186.0445</array>
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                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">417.73839999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17,21,26H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,16,17,28,29,26,27,22,23,25,20,21,14,13,19,15,11,18,12,1,9,10,8,6,3,4,5,7,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,22.2,24.1,25.1,27.1/rA:47ClSO1OO1O1ONNN2CCCCC3CCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s2s8;s2;s8s12;s9s11;s3s8s14;s12;s12;s4s5s13;s6s9;s19;s10s20;s7s20;s21;s22;s1s23;s23;s25;s26;s27s28;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s4;s24;s24;s24;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
