<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000004004</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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="S"
                        id="a1"
                        x3="-0.2651"
                        y3="-1.3531"
                        z3="-0.9465"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.0534"
                        y3="-3.4034"
                        z3="-0.4080"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-2.2022"
                        y3="-1.6567"
                        z3="-0.1353"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.2024"
                        y3="1.8140"
                        z3="0.5875"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.0391"
                        y3="0.2019"
                        z3="-0.3236"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.1454"
                        y3="-0.4268"
                        z3="-0.6564"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.1379"
                        y3="-1.2385"
                        z3="1.4444"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.8189"
                        y3="1.7614"
                        z3="-1.6841"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.6048"
                        y3="-1.1382"
                        z3="0.8878"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.3207"
                        y3="0.2019"
                        z3="-0.1888"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7410"
                        y3="0.5446"
                        z3="-0.6453"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.6254"
                        y3="1.3305"
                        z3="-0.5549"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.8120"
                        y3="-0.2513"
                        z3="0.0711"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.1005"
                        y3="2.9138"
                        z3="0.4079"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.1603"
                        y3="-0.4396"
                        z3="0.2926"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6495"
                        y3="3.3273"
                        z3="1.7568"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.4358"
                        y3="0.1715"
                        z3="-0.2472"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.5092"
                        y3="-0.3317"
                        z3="-2.0237"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.4039"
                        y3="-2.0278"
                        z3="2.3656"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.3052"
                        y3="0.0620"
                        z3="0.8978"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.8577"
                        y3="0.4042"
                        z3="-1.7266"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.9384"
                        y3="1.6022"
                        z3="-0.4251"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.5627"
                        y3="3.7536"
                        z3="-0.0460"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.9230"
                        y3="2.6106"
                        z3="-0.2492"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.1118"
                        y3="-0.2966"
                        z3="1.3778"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.1381"
                        y3="-1.5112"
                        z3="0.0653"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.3418"
                        y3="4.1677"
                        z3="1.6565"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.8369"
                        y3="3.6166"
                        z3="2.4314"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.1740"
                        y3="2.4913"
                        z3="2.2312"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.3151"
                        y3="-0.2968"
                        z3="0.2037"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.4641"
                        y3="1.2470"
                        z3="-0.0435"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.4901"
                        y3="0.0524"
                        z3="-1.3344"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.7979"
                        y3="0.7010"
                        z3="-2.2350"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.3629"
                        y3="-0.9840"
                        z3="-2.2229"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.6742"
                        y3="-0.6045"
                        z3="-2.6734"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.1510"
                        y3="-1.4079"
                        z3="3.2295"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.4803"
                        y3="-2.4017"
                        z3="1.9173"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.0188"
                        y3="-2.8665"
                        z3="2.7008"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C 10 H 19 O 6 P 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">311.20716099999987</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/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,19,15,14,11,10,13,12,9,8,6,7,5,4,3,2,1/E:(3,4)(13,14)/CRV:9.3,10.3,11.1,12.1,17.4,18.1/rA:38SS1P4OOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;s3;s3;;;s1;s10;s4s8s10;s5s9s11;s4;s5;s14;s15;s6;s7;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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-7860.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=000004004.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000004004</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 10 3 6 7 12 14 13 15 18 19 12 13 11 12 20 13 21 22 16 23 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">2.1219 1.8263 1.9621 1.6352 1.6354 1.3681 1.4312 1.3664 1.4312 1.4181 1.4179 1.224 1.2233 1.5307 1.5175 1.0957 1.5145 1.0966 1.0982 1.5139 1.0957 1.0955 1.5138 1.0957 1.0957 1.0934 1.095 1.095 1.0935 1.095 1.0951 1.0929 1.0927 1.0926 1.093 1.0926 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">3 1 1 1 2 2 6 12 13 3 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 8 5 5 9 4 4 4 16 16 23 5 5 5 17 17 25 14 14 14 27 27 28 15 15 15 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">10 2 6 7 6 7 7 14 15 18 19 11 12 20 12 20 20 13 21 22 21 22 22 8 10 10 9 11 11 16 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">104.8351 118.0518 107.2852 107.2653 112.0274 112.2689 97.9419 115.5583 115.5001 120.3774 120.3702 111.378 109.4613 107.3492 109.8786 109.7227 108.9892 113.4175 111.3549 108.8203 108.8981 106.5075 107.5712 125.3974 108.9245 125.6573 125.8333 108.9133 125.241 109.0039 109.4485 109.494 109.7404 109.7401 109.3997 109.0019 109.4669 109.4625 109.7419 109.7493 109.4039 110.9649 110.6074 110.5601 108.8623 108.86 106.873 110.9527 110.6056 110.6032 108.8529 108.8403 106.8724 108.5149 109.6441 111.1338 108.8111 108.8346 109.8543 108.5174 111.1938 109.5899 108.8326 108.8499 109.8103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">10 10 10 3 3 3 1 2 7 1 2 6 14 14 12 12 12 15 15 13 13 13 3 3 3 3 3 3 1 1 1 12 12 12 20 20 20 1 1 11 11 20 20 10 10 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">3 3 3 10 10 10 6 6 6 7 7 7 12 12 14 14 14 13 13 15 15 15 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">2 6 7 11 12 20 18 18 18 19 19 19 8 10 16 23 24 9 11 17 25 26 33 34 35 36 37 38 13 21 22 13 21 22 13 21 22 4 8 4 8 4 8 5 9 5 9 5 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-167.9763 64.3695 -40.0043 178.298 -59.9931 58.1677 69.0705 -62.0156 -179.9977 -69.0481 62.2077 -179.9961 0.0194 178.4338 179.998 -59.9718 59.9407 0.0057 178.7769 -179.9986 -59.9567 59.953 -159.0744 82.2008 -39.4404 157.7285 38.059 -83.5298 -78.5762 44.6752 163.0809 159.9575 -76.791 41.6147 40.1431 163.3946 -78.1997 116.9346 -64.6561 -120.4587 57.9506 -0.1987 178.2106 -175.0715 3.7087 60.338 -120.8817 -55.4003 123.38 -179.978 59.0941 -59.0848 60.1722 -60.7557 -178.9346 -60.0728 178.9994 60.8205 -179.9936 59.0997 -59.1044 60.1344 -60.7723 -178.9764 -60.1225 178.9708 60.7667</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">179</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 13530 NPrTT= 65433 LenC2= 11383 LenP2D= 33536.</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= 252 RedAO= T EigKep= 2.82D-03 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 26 out of a maximum of 179</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="108">0.00127 0.00205 0.00261 0.00555 0.00583 0.00588 0.00809 0.01135 0.01288 0.01316 0.02128 0.02252 0.02780 0.02930 0.03829 0.04033 0.04129 0.04263 0.05074 0.05262 0.05468 0.05499 0.05550 0.05654 0.05666 0.05706 0.05779 0.05826 0.05836 0.08462 0.09513 0.10121 0.10262 0.10697 0.10974 0.11008 0.11336 0.11543 0.12982 0.13211 0.13460 0.13565 0.13638 0.15408 0.15788 0.15797 0.15990 0.16000 0.16003 0.16008 0.16022 0.16047 0.16161 0.16336 0.16545 0.17393 0.18464 0.19248 0.21100 0.21908 0.22136 0.22441 0.22933 0.24310 0.24875 0.24988 0.25075 0.25250 0.25363 0.26306 0.27722 0.28914 0.30208 0.30964 0.31039 0.31551 0.33093 0.33873 0.34037 0.34062 0.34159 0.34166 0.34176 0.34204 0.34238 0.34240 0.34243 0.34331 0.34397 0.34413 0.34462 0.34486 0.34511 0.34616 0.34947 0.35484 0.36637 0.40355 0.40897 0.40941 0.42639 0.43612 0.44941 0.49846 0.51370 0.53342 0.91252 0.93824</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.71511711D-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">0.00189387 0.00000177 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000138 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="169">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="169">4.37002 3.58957 3.89738 3.26667 3.26976 2.63833 2.83373 2.62355 2.83504 2.80541 2.80914 2.35802 2.36805 2.92002 2.89990 2.09296 2.87653 2.08452 2.09282 2.88035 2.08779 2.08762 2.88043 2.08806 2.08762 2.08856 2.08526 2.08466 2.08852 2.08495 2.08462 2.07838 2.08932 2.08434 2.07908 2.08201 2.08865 1.72391 1.95901 1.83629 1.82840 2.08495 2.08605 1.62401 2.02743 2.02945 2.04664 2.06511 1.89920 1.95683 1.85505 1.95460 1.90353 1.89138 1.96112 1.95334 1.88602 1.91006 1.88053 1.86886 2.15066 1.89999 2.23236 2.15500 1.92710 2.20042 1.86362 1.88711 1.88249 1.96973 1.96673 1.89063 1.86295 1.88827 1.88306 1.96854 1.96720 1.89042 1.91373 1.93943 1.93586 1.88958 1.89036 1.89358 1.91440 1.93738 1.93651 1.89078 1.89076 1.89277 1.81665 1.93219 1.91390 1.92393 1.92636 1.94669 1.81667 1.91031 1.93036 1.92808 1.92600 1.94815 -2.92369 1.06544 -0.63436 2.53729 -1.57406 0.48957 1.21534 -1.00411 3.06876 -1.53463 0.67848 2.88796 0.03893 -3.08375 3.13545 -1.02356 1.01739 -0.00705 3.09725 -3.10916 -0.98614 1.05548 2.95519 0.88824 -1.26704 -2.79696 1.42497 -0.72848 -1.23310 0.92418 2.97767 2.87692 -1.24898 0.80451 0.78354 2.94083 -1.28887 -3.10224 0.05939 -0.96148 2.20015 1.13898 -1.98256 2.70466 -0.47542 0.52342 -2.65667 -1.50289 1.60021 -3.13187 1.06306 -1.04488 1.08024 -1.00802 -3.11596 -1.06817 3.12676 1.01882 -3.13681 1.05748 -1.04849 1.07499 -1.01391 -3.11987 -1.07257 3.12172 1.01575</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="169">0.00013 -0.00004 -0.00005 -0.00006 -0.00002 0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00006 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00002 0.00006 0.00004 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00005 -0.00005 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00006 -0.00003 0.00000 0.00004 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="169">0.00042 -0.00045 0.00003 -0.00005 -0.00002 0.00020 -0.00001 0.00007 0.00007 0.00001 -0.00032 -0.00006 -0.00004 0.00018 0.00010 0.00003 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00003 0.00006 -0.00002 0.00042 -0.00004 -0.00034 -0.00005 -0.00013 0.00003 -0.00003 -0.00003 0.00016 0.00017 0.00000 0.00010 0.00032 -0.00006 -0.00020 -0.00015 -0.00010 -0.00002 -0.00022 0.00014 0.00001 0.00021 -0.00001 -0.00002 0.00004 0.00000 -0.00005 0.00005 -0.00004 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00006 -0.00006 0.00001 0.00011 -0.00010 0.00008 0.00013 0.00008 0.00011 -0.00005 -0.00012 -0.00013 -0.00084 -0.00105 -0.00097 0.00053 0.00053 0.00060 0.00139 0.00087 0.00103 0.00031 0.00049 0.00038 0.00042 0.00045 -0.00032 -0.00039 -0.00033 -0.00007 -0.00012 -0.00016 -0.00018 -0.00017 0.00043 0.00036 0.00029 0.00074 0.00069 0.00072 -0.00029 -0.00021 -0.00010 -0.00038 -0.00030 -0.00019 -0.00002 0.00006 0.00017 -0.00013 -0.00010 -0.00009 -0.00006 -0.00048 -0.00045 0.00004 0.00000 0.00004 0.00000 -0.00028 -0.00033 -0.00042 -0.00039 -0.00035 -0.00040 -0.00037 -0.00033 -0.00041 -0.00038 -0.00035 0.00012 0.00011 0.00013 0.00016 0.00014 0.00016 0.00014 0.00012 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="169">0.00043 -0.00002 -0.00018 -0.00008 -0.00006 0.00002 -0.00005 0.00000 -0.00001 0.00001 -0.00009 0.00000 0.00002 -0.00015 -0.00001 0.00000 0.00001 -0.00002 0.00008 0.00004 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00037 0.00016 -0.00020 0.00007 -0.00008 0.00013 -0.00013 -0.00010 0.00005 -0.00004 0.00025 0.00017 -0.00013 0.00000 -0.00004 0.00010 -0.00011 0.00008 0.00005 0.00018 -0.00010 -0.00011 -0.00011 0.00003 0.00013 -0.00016 0.00004 -0.00004 0.00001 0.00002 0.00010 -0.00002 -0.00001 0.00001 -0.00009 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00005 -0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00008 -0.00013 0.00018 0.00015 -0.00008 -0.00004 0.00000 -0.00004 0.00011 -0.00009 0.00001 0.00002 0.00020 0.00036 0.00054 -0.00028 -0.00029 -0.00049 -0.00073 -0.00070 -0.00072 -0.00103 -0.00065 -0.00079 -0.00016 -0.00025 -0.00058 -0.00052 -0.00059 -0.00010 0.00008 0.00012 0.00011 0.00011 0.00146 0.00140 0.00141 0.00145 0.00159 0.00152 0.00062 0.00059 0.00059 0.00068 0.00065 0.00066 0.00077 0.00074 0.00074 -0.00074 -0.00084 -0.00064 -0.00073 -0.00060 -0.00069 -0.00054 -0.00035 -0.00059 -0.00040 -0.00034 -0.00015 -0.00006 -0.00006 -0.00003 -0.00019 -0.00020 -0.00016 -0.00007 -0.00007 -0.00003 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00008 0.00008 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="169">0.00084 -0.00047 -0.00015 -0.00014 -0.00008 0.00022 -0.00006 0.00008 0.00006 0.00002 -0.00040 -0.00006 -0.00003 0.00003 0.00009 0.00003 0.00003 -0.00005 0.00006 0.00005 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00004 0.00005 0.00005 -0.00040 0.00058 -0.00024 -0.00027 -0.00013 0.00000 -0.00010 -0.00013 0.00001 0.00012 0.00042 0.00018 -0.00003 0.00032 -0.00009 -0.00010 -0.00026 -0.00002 0.00003 -0.00004 0.00004 -0.00010 0.00010 0.00002 0.00011 -0.00012 0.00004 -0.00009 0.00006 -0.00001 0.00012 0.00000 -0.00006 0.00002 -0.00007 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00007 -0.00009 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00014 -0.00019 0.00020 0.00026 -0.00018 0.00005 0.00013 0.00004 0.00021 -0.00014 -0.00011 -0.00011 -0.00063 -0.00069 -0.00043 0.00025 0.00024 0.00011 0.00066 0.00017 0.00031 -0.00072 -0.00017 -0.00041 0.00026 0.00021 -0.00090 -0.00091 -0.00092 -0.00018 -0.00004 -0.00005 -0.00007 -0.00006 0.00189 0.00176 0.00170 0.00220 0.00228 0.00224 0.00033 0.00038 0.00049 0.00030 0.00035 0.00047 0.00075 0.00080 0.00091 -0.00087 -0.00094 -0.00073 -0.00079 -0.00108 -0.00115 -0.00049 -0.00035 -0.00054 -0.00040 -0.00063 -0.00048 -0.00048 -0.00046 -0.00038 -0.00059 -0.00057 -0.00049 -0.00047 -0.00045 -0.00038 0.00018 0.00016 0.00018 0.00022 0.00020 0.00022 0.00022 0.00020 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="169">4.37086 3.58910 3.89723 3.26653 3.26968 2.63855 2.83366 2.62362 2.83510 2.80543 2.80873 2.35796 2.36802 2.92005 2.89998 2.09299 2.87656 2.08447 2.09287 2.88040 2.08782 2.08765 2.88046 2.08807 2.08762 2.08857 2.08528 2.08467 2.08854 2.08495 2.08463 2.07837 2.08929 2.08439 2.07912 2.08206 2.08870 1.72351 1.95960 1.83605 1.82813 2.08481 2.08605 1.62391 2.02730 2.02946 2.04676 2.06553 1.89938 1.95680 1.85537 1.95451 1.90343 1.89112 1.96110 1.95337 1.88597 1.91009 1.88043 1.86896 2.15067 1.90010 2.23223 2.15504 1.92700 2.20048 1.86361 1.88723 1.88249 1.96967 1.96676 1.89057 1.86293 1.88825 1.88310 1.96854 1.96720 1.89042 1.91379 1.93933 1.93588 1.88957 1.89040 1.89357 1.91440 1.93737 1.93649 1.89081 1.89077 1.89276 1.81651 1.93200 1.91410 1.92419 1.92618 1.94674 1.81680 1.91035 1.93058 1.92794 1.92588 1.94805 -2.92432 1.06474 -0.63479 2.53754 -1.57381 0.48968 1.21600 -1.00394 3.06907 -1.53535 0.67832 2.88755 0.03920 -3.08355 3.13455 -1.02447 1.01647 -0.00723 3.09721 -3.10920 -0.98621 1.05542 2.95708 0.89001 -1.26534 -2.79476 1.42724 -0.72623 -1.23278 0.92456 2.97817 2.87722 -1.24862 0.80498 0.78429 2.94163 -1.28795 -3.10312 0.05846 -0.96222 2.19936 1.13790 -1.98371 2.70417 -0.47577 0.52287 -2.65707 -1.50352 1.59973 -3.13235 1.06260 -1.04527 1.07965 -1.00858 -3.11645 -1.06864 3.12631 1.01844 -3.13663 1.05763 -1.04831 1.07521 -1.01371 -3.11965 -1.07235 3.12191 1.01597</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000127 0.000022 0.008950 0.001894</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">-2.984663e-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 10 3 6 7 12 14 13 15 18 19 12 13 11 12 20 13 21 22 16 23 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">2.3125 1.8995 2.0624 1.7286 1.7303 1.3961 1.4995 1.3883 1.5002 1.4846 1.4865 1.2478 1.2531 1.5452 1.5346 1.1075 1.5222 1.1031 1.1075 1.5242 1.1048 1.1047 1.5243 1.105 1.1047 1.1052 1.1035 1.1032 1.1052 1.1033 1.1031 1.0998 1.1056 1.103 1.1002 1.1018 1.1053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">3 1 1 1 2 2 6 12 13 3 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 8 5 5 9 4 4 4 16 16 23 5 5 5 17 17 25 14 14 14 27 27 28 15 15 15 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">10 2 6 7 6 7 7 14 15 18 19 11 12 20 12 20 20 13 21 22 21 22 22 8 10 10 9 11 11 16 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">98.7726 112.2433 105.2116 104.7599 119.4586 119.5216 93.0492 116.1634 116.2787 117.2637 118.3221 108.8162 112.1183 106.2867 111.9903 109.0642 108.368 112.3636 111.9183 108.0609 109.4383 107.7464 107.0778 123.2235 108.8615 127.9047 123.4722 110.4145 126.0747 106.7777 108.1234 107.8586 112.8573 112.6855 108.3252 106.739 108.1898 107.8914 112.7891 112.7122 108.3131 109.6485 111.1211 110.9168 108.2647 108.3099 108.4943 109.687 111.0035 110.9539 108.3339 108.3329 108.4476 104.0866 110.7062 109.6584 110.2333 110.3722 111.5371 104.0874 109.4528 110.6015 110.4709 110.3514 111.621</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">10 10 10 3 3 3 1 2 7 1 2 6 14 14 12 12 12 15 15 13 13 13 3 3 3 3 3 3 1 1 1 12 12 12 20 20 20 1 1 11 11 20 20 10 10 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">3 3 3 10 10 10 6 6 6 7 7 7 12 12 14 14 14 13 13 15 15 15 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">2 6 7 11 12 20 18 18 18 19 19 19 8 10 16 23 24 9 11 17 25 26 33 34 35 36 37 38 13 21 22 13 21 22 13 21 22 4 8 4 8 4 8 5 9 5 9 5 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-167.5152 61.0452 -36.3461 145.3758 -90.1869 28.05 69.634 -57.5312 175.8272 -87.928 38.8742 165.4679 2.2308 -176.686 179.648 -58.6457 58.2922 -0.4039 177.4592 -178.1415 -56.5015 60.4747 169.3197 50.8926 -72.5962 -160.2538 81.6446 -41.7386 -70.6516 52.9518 170.6081 164.8355 -71.5611 46.0952 44.8937 168.4971 -73.8466 -177.7455 3.403 -55.089 126.0595 65.259 -113.5926 154.9657 -27.2398 29.9895 -152.216 -86.1094 91.6851 -179.4431 60.9088 -59.8673 61.893 -57.7551 -178.5313 -61.2015 179.1504 58.3742 -179.7261 60.589 -60.0738 61.5924 -58.0925 -178.7553 -61.4539 178.8612</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.2651"
                                 y3="-1.3531"
                                 z3="-0.9465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.0534"
                                 y3="-3.4034"
                                 z3="-0.4080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-2.2022"
                                 y3="-1.6567"
                                 z3="-0.1353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.2024"
                                 y3="1.8140"
                                 z3="0.5875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.0391"
                                 y3="0.2019"
                                 z3="-0.3236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.1454"
                                 y3="-0.4268"
                                 z3="-0.6564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.1379"
                                 y3="-1.2385"
                                 z3="1.4444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.8189"
                                 y3="1.7614"
                                 z3="-1.6841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.6048"
                                 y3="-1.1382"
                                 z3="0.8878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.3207"
                                 y3="0.2019"
                                 z3="-0.1888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.7410"
                                 y3="0.5446"
                                 z3="-0.6453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.6254"
                                 y3="1.3305"
                                 z3="-0.5549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.8120"
                                 y3="-0.2513"
                                 z3="0.0711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.1005"
                                 y3="2.9138"
                                 z3="0.4079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.1603"
                                 y3="-0.4396"
                                 z3="0.2926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.6495"
                                 y3="3.3273"
                                 z3="1.7568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.4358"
                                 y3="0.1715"
                                 z3="-0.2472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.5092"
                                 y3="-0.3317"
                                 z3="-2.0237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.4039"
                                 y3="-2.0278"
                                 z3="2.3656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.3052"
                                 y3="0.0620"
                                 z3="0.8978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.8577"
                                 y3="0.4042"
                                 z3="-1.7266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.9384"
                                 y3="1.6022"
                                 z3="-0.4251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.5627"
                                 y3="3.7536"
                                 z3="-0.0460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.9230"
                                 y3="2.6106"
                                 z3="-0.2492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.1118"
                                 y3="-0.2966"
                                 z3="1.3778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.1381"
                                 y3="-1.5112"
                                 z3="0.0653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.3418"
                                 y3="4.1677"
                                 z3="1.6565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.8369"
                                 y3="3.6166"
                                 z3="2.4314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.1740"
                                 y3="2.4913"
                                 z3="2.2312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.3151"
                                 y3="-0.2968"
                                 z3="0.2037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.4641"
                                 y3="1.2470"
                                 z3="-0.0435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.4901"
                                 y3="0.0524"
                                 z3="-1.3344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.7979"
                                 y3="0.7010"
                                 z3="-2.2350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.3629"
                                 y3="-0.9840"
                                 z3="-2.2229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.6742"
                                 y3="-0.6045"
                                 z3="-2.6734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.1510"
                                 y3="-1.4079"
                                 z3="3.2295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.4803"
                                 y3="-2.4017"
                                 z3="1.9173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.0188"
                                 y3="-2.8665"
                                 z3="2.7008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 O 6 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.20716099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,19,15,14,11,10,13,12,9,8,6,7,5,4,3,2,1/E:(3,4)(13,14)/CRV:9.3,10.3,11.1,12.1,17.4,18.1/rA:38SS1P4OOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;s3;s3;;;s1;s10;s4s8s10;s5s9s11;s4;s5;s14;s15;s6;s7;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.502617 0.000000 2.121927 1.962108 0.000000 3.641732 5.624810 3.683449 0.000000 4.618676 7.956687 6.514881 5.558983 0.000000 3.039460 2.988363 1.635184 3.216166 7.219630 0.000000 3.039229 2.992711 1.635383 3.305631 6.584520 2.467240 0.000000 3.248208 5.770319 3.999463 2.304345 5.280451 3.355144 4.530637 0.000000 3.412794 6.231008 4.941945 4.827053 2.306637 5.996286 4.776303 5.171467 0.000000 1.826279 4.942751 3.134052 2.349754 3.720843 3.553556 3.284328 2.442673 2.858679 0.000000 2.777845 6.215246 4.544738 3.434352 2.345676 4.982032 4.753121 3.018741 2.434823 1.530715 0.000000 2.735850 5.322271 3.403781 1.368130 4.804664 3.073891 3.589515 1.224014 4.313937 1.517522 2.495127 0.000000 3.423159 6.675941 5.211521 4.543956 1.366365 6.004221 5.230872 4.507230 1.223324 2.545489 1.514505 3.835321 0.000000 4.838339 6.440553 4.603790 1.431223 6.751606 3.658437 4.279875 2.710533 6.228070 3.684109 4.634594 2.368490 5.853542 0.000000 5.639576 8.760127 7.474680 6.756451 1.431193 8.359750 7.431595 6.671025 2.715306 4.905609 3.679663 6.109487 2.366227 7.998613 0.000000 5.907566 7.081795 5.349801 2.398216 7.670304 4.490292 4.604982 4.200349 6.950073 4.730283 5.726255 3.664444 6.743585 1.513907 8.793543 0.000000 6.907640 10.141533 8.830056 7.857266 2.398110 9.608580 8.852002 7.564598 4.204771 6.115454 4.726398 7.162298 3.662240 8.989871 1.513845 9.824346 0.000000 3.567605 3.500512 2.651401 4.091909 7.755766 1.418063 3.838029 3.425509 6.819697 4.280154 5.498408 3.638212 6.659746 4.293062 8.974248 5.330999 10.114949 0.000000 3.566804 3.507988 2.651320 4.238121 6.467581 3.837774 1.417872 5.576767 4.364053 3.804046 5.056991 4.518137 5.118056 5.360714 7.064590 5.531659 8.551289 5.155094 0.000000 2.393573 4.999430 3.210651 2.332091 3.931081 3.815901 2.821136 3.289038 2.593982 1.095679 2.162309 2.141365 2.658126 3.762999 4.918319 4.486682 6.237569 4.820769 3.072902 0.000000 2.864077 6.352592 4.823104 4.087396 2.601507 5.183329 5.358967 3.001331 3.126059 2.183603 1.096604 2.897706 2.138246 5.149906 3.961860 6.402612 4.816822 5.425259 5.770508 3.068360 0.000000 3.723046 7.069257 5.277213 3.306787 2.526674 5.478628 5.308562 3.035314 3.110882 2.152587 1.098168 2.581422 2.108282 4.327458 3.881325 5.365211 4.722834 5.997653 5.668851 2.605690 1.770768 0.000000 5.345377 7.319555 5.448695 2.072001 6.638659 4.511460 5.241489 2.684301 6.493824 4.022706 4.644489 2.647437 5.932195 1.095682 7.930719 2.147779 8.766295 4.938607 6.266228 4.243550 5.073661 4.126735 0.000000 4.823026 6.017509 4.329246 2.072463 7.367375 3.072633 4.277877 2.684644 6.775164 4.040677 5.116458 2.647843 6.417421 1.095544 8.656616 2.147672 9.671419 3.485629 5.537111 4.269923 5.468638 4.968000 1.788339 0.000000 5.952278 8.916938 7.591702 6.704351 2.072185 8.505073 7.310934 6.984540 2.689505 5.065311 4.020304 6.268831 2.645486 7.953908 1.095655 8.574035 2.147724 9.267852 6.813747 4.843800 4.551658 4.114165 7.936011 8.698100 0.000000 5.499391 8.420517 7.344482 7.178551 2.072138 8.385293 7.410564 7.018273 2.689469 5.119240 4.033801 6.455838 2.645397 8.490897 1.095666 9.323034 2.147827 8.973903 6.953849 5.150237 4.200082 4.491306 8.522396 9.059221 1.788463 0.000000 6.835271 7.852827 6.199425 3.355547 8.609649 5.147573 5.542685 4.828552 8.006593 5.704963 6.652818 4.507640 7.740175 2.161502 9.765917 1.093440 10.732900 5.815195 6.530122 5.543736 7.255625 6.228592 2.497035 2.496327 9.564047 10.329111 0.000000 6.211174 7.669580 5.876145 2.655546 7.333320 5.253167 4.963544 4.627681 6.687266 4.814651 5.630687 3.951199 6.491836 2.158232 8.365885 1.095034 9.353137 6.183331 5.661366 4.424444 6.423282 5.144929 2.496290 3.062232 8.044106 8.974597 1.780142 0.000000 5.773984 6.459676 4.873461 2.654749 7.987313 4.105406 3.950186 4.626967 6.955036 4.828114 6.018398 3.950338 6.929652 2.157622 9.044827 1.095012 10.191771 5.117212 4.855263 4.447953 6.733363 5.829499 3.061916 2.495920 8.783801 9.476399 1.780099 1.759039 0.000000 7.739390 10.841168 9.619940 8.783541 3.355432 10.496606 9.580467 8.600112 4.833516 7.023132 5.700820 8.140953 4.505282 9.950034 2.161356 10.716318 1.093519 11.051154 9.148286 7.053312 5.831010 5.736767 9.761323 10.652548 2.496606 2.496648 11.645252 10.199826 11.041081 0.000000 7.270355 10.599146 9.140277 7.713292 2.655431 9.773420 9.076671 7.483199 4.631490 6.233355 4.812816 7.108411 3.949161 8.736954 2.158119 9.519792 1.094986 10.289810 8.856269 6.342107 4.976149 4.555628 8.409077 9.487853 2.496299 3.062316 10.371893 8.980353 9.980757 1.780064 0.000000 6.910761 10.192113 8.939516 8.122284 2.655460 9.671203 9.155902 7.514283 4.631550 6.276643 4.824010 7.271279 3.949188 9.220717 2.158138 10.188855 1.095051 10.030387 8.962838 6.575393 4.662265 4.893534 8.955805 9.814708 3.062277 2.496379 11.070114 9.809368 10.585677 1.779977 1.759025 0.000000 4.284884 4.553933 3.537478 3.992730 8.082148 2.046868 4.478308 3.209732 7.357248 4.625895 5.764635 3.644690 7.065108 3.842209 9.377584 4.914340 10.438407 1.092916 5.860299 5.201748 5.686156 6.082190 4.371065 2.890575 9.665934 9.488799 5.231616 5.841364 4.851945 11.421105 10.507589 10.347691 0.000000 4.307830 3.295777 3.078835 5.071086 8.695246 2.060752 4.297032 4.515248 7.632108 5.242140 6.487144 4.701919 7.568254 5.218468 9.864859 6.112369 11.038591 1.092694 5.558735 5.711746 6.392908 7.044636 5.918181 4.346257 10.159109 9.786869 6.529349 7.014892 5.773231 11.947230 11.267257 10.938518 1.777244 0.000000 3.057180 3.620728 2.787806 4.318426 7.158229 2.078917 4.200696 3.165175 6.390213 3.974034 4.992756 3.525599 6.144544 4.711897 8.378767 5.923372 9.459425 1.092591 5.388039 4.698352 4.738357 5.585737 5.208810 4.034292 8.782302 8.327942 6.478242 6.676656 5.821416 10.399928 9.687773 9.284871 1.777421 1.788485 0.000000 4.269285 4.564269 3.533950 4.166947 6.492543 4.476651 2.046766 5.856468 4.434223 4.054890 5.214403 4.700721 5.197940 5.247863 7.028193 5.180393 8.493614 5.857937 1.092958 3.117363 6.074447 5.653423 6.126947 5.602649 6.624684 7.040995 6.193646 5.133520 4.504763 9.058966 8.703492 9.019316 6.427620 6.342291 6.148969 0.000000 3.057323 3.609885 2.780851 4.479054 5.676737 4.198443 2.079497 5.515082 3.489147 3.443253 4.492413 4.479078 4.344182 5.758288 6.189172 6.128020 7.690179 5.384293 1.092617 2.779606 5.159198 5.231459 6.550867 5.981944 5.999507 5.982417 7.170301 6.190686 5.594283 8.254410 8.085941 8.073576 6.154252 5.850275 5.396077 1.777455 0.000000 4.320722 3.320135 3.088805 5.199964 7.433722 4.300251 2.059881 6.487262 5.258485 4.820594 6.080139 5.491444 6.090256 6.218998 7.951651 6.296990 9.455179 5.564836 1.092648 4.150650 6.732503 6.737949 7.181829 6.286390 7.694165 7.746219 7.233316 6.491244 5.501003 9.998028 9.818944 9.859219 6.344634 5.769006 5.867556 1.777671 1.787986 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3715434 0.1691357 0.1395198</array>
                  </module>
               </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">-11.4814 2.7157 1.1098</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.3200 -10.0160 -1.3040 -11.4814 2.7157 1.1098</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">255.6263 205.9838 41.8387 50.5733 80.6599 -8.8323 23.9289 27.5819 36.9314 8.3144</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6112.6826 -2925.7563 -1053.8909 -529.3901 127.8582 -465.2198 -90.3983 -35.4010 -85.0750 -1667.8077 -1273.0423 -663.1565 -3.8627 -70.3973 -73.7360</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="S"
                                 id="a1"
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                                 x3="-1.798552"
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                                 x3="-1.725888"
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                                 y3="1.024848"
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                                 x3="-1.157254"
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                                 id="a34"
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                           <atom elementType="H"
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                                 x3="-3.304638"
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                           <atom elementType="H"
                                 id="a36"
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                                 id="a37"
                                 x3="0.619816"
                                 y3="-2.640691"
                                 z3="1.63252">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.50962"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 O 6 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.20716099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13O4S.C2H6O2PS/c1-3-11-7(9)5-6(13)8(10)12-4-2;1-3-5(6)4-2/h6H,3-5H2,1-2H3;1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,14,11,10,13,12,9,8,5,4,1;18,19,6,7,3,2/E:;(1,2)(3,4)/CRV:7.3,8.3,9.1,10.1,13.1;6.1/rA:38S1S1POOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s3;;;s1;s10;s4s8s10;s5s9s11;s4;s5;s14;s15;s6;s7;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.266881 9.469210 8.740057 8.484609 3.399930 10.036921 8.363943 9.302460 4.892026 7.063433 5.790148 8.335490 4.582774 9.850750 2.163299 10.085535 1.105199 10.905019 7.693872 7.226458 5.730458 6.108337 10.043780 10.599403 2.552570 2.550432 11.136265 9.469273 10.045431 0.000000 6.867311 9.631029 8.580558 7.362882 2.683756 9.643677 8.226041 8.376769 4.655771 6.330949 4.871815 7.388715 3.990377 8.614729 2.178577 8.744767 1.103307 10.433518 7.837919 6.628337 4.717494 4.964497 8.736482 9.469366 2.549745 3.114979 9.748280 8.023312 8.805295 1.790494 0.000000 6.221153 8.753163 8.011978 7.671242 2.678628 9.248595 7.953711 8.193185 4.679688 6.193704 4.901910 7.365929 4.004222 8.992703 2.177820 9.409886 1.103131 9.920542 7.542900 6.607918 4.547276 5.361116 9.021975 9.756741 3.115228 2.548271 10.429571 8.801763 9.542415 1.790339 1.790097 0.000000 4.679469 4.668584 3.632253 5.282919 8.582956 2.051426 4.537350 3.603643 7.334285 4.964423 6.479639 4.363480 7.383915 5.434219 9.701506 6.770254 10.922095 1.099834 5.963890 4.956479 6.819635 6.889345 5.655650 4.644973 9.941988 9.485844 7.174115 7.562476 6.834406 11.788033 11.240338 10.836434 0.000000 4.077896 3.262691 2.922447 6.081034 8.283111 2.141732 4.345305 4.190437 7.107757 5.040224 6.489285 4.883997 7.186331 6.560145 9.281531 7.967779 10.461984 1.105623 5.559008 5.122498 6.709028 7.156926 6.691055 5.973462 9.656046 8.891678 8.514517 8.609228 8.057042 11.265864 10.932922 10.261869 1.809179 0.000000 3.272066 4.238790 3.081307 4.539850 7.282168 2.126547 4.340318 2.437441 6.406910 3.839605 5.238944 3.325245 6.228975 4.936743 8.474682 6.411541 9.569216 1.102983 5.692595 4.183931 5.368504 5.789925 4.942198 4.467185 8.865740 8.281236 6.952738 6.991749 6.657686 10.479379 9.891347 9.368605 1.808538 1.826014 0.000000 4.898760 4.540163 3.626307 6.141266 6.056909 4.475319 2.053384 6.484313 3.750341 4.712422 5.429529 5.753378 4.863783 7.339470 6.233282 7.906572 7.752498 5.929608 1.100204 3.724826 6.368954 5.857408 8.132022 7.189475 5.937995 5.799711 8.852510 8.247899 7.309266 8.148027 8.281951 8.181512 6.432477 6.252590 6.390587 0.000000 3.672632 4.115213 3.176707 5.627682 4.468701 4.485260 2.124735 5.866741 2.310000 3.716858 4.159294 5.069695 3.380504 7.014819 4.650603 7.694621 6.145056 5.794444 1.101753 2.986789 4.971129 4.804148 7.639249 7.076188 4.566087 4.134558 8.726388 7.850724 7.291879 6.593727 6.756956 6.471445 6.533339 6.093532 5.985394 1.808912 0.000000 4.323795 3.052547 2.882503 6.759021 6.146064 4.218838 2.141873 6.531966 4.107049 4.859544 5.654389 6.013888 5.077615 8.009300 6.299613 8.836661 7.741568 5.476133 1.105264 4.149058 6.376857 6.368713 8.627116 7.844443 6.289967 5.617934 9.789028 9.161036 8.416713 8.122710 8.446731 7.957377 6.185661 5.504739 5.950560 1.810486 1.825609 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2599393 0.2066022 0.1334115</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= 237 237 237 237 239 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 13530 NPrTT= 65433 LenC2= 11305 LenP2D= 33086.</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= 252 RedAO= T EigKep= 2.73D-03 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38.</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">-1979.31238439951</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.15045630893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.161928090573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.70800831310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.557552004162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.64981531486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058192998235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.83194542794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182130113079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.86326722496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031321797021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.86526257365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001995348684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.86568247151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000419897865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.86573440085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051929338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.86573695370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002552851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.86608538533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348431627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.86608634253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000957210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.86608605047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000292061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.86608663948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000589010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.86608665895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.86608666297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.86608666331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.86608666335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.86608666335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1979.86608666</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.974607141494e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.823309115195e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.795594073417e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212162 IEndB=      212162 NGot=   402653184 MDV=   402521419</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402521419 LenY=   402457474</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.48319942e+00 1.56652195e+00 5.20918698e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">16 16 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035390643 -0.026977505 -0.033516948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011873604 -0.047547904 -0.013548067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011626922 -0.023121176 -0.000747547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011831514 -0.011288083 0.012583708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005436344 0.014562846 -0.014169716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012064556 0.047166935 0.017955519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007890829 0.042506637 0.024906896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007476722 0.015993592 -0.036664795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000999984 -0.029868095 0.029214696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002496200 0.018086839 0.016563160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000807902 -0.002634851 -0.001964884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013032283 -0.016438832 0.025206774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018286323 0.022268445 -0.022280609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022171805 0.023476139 0.001495406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029025554 -0.011672772 0.010503355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003270313 -0.006004943 0.007233823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001788211 0.006751317 -0.006349535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010998104 0.001110219 -0.023188075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009577855 -0.014056051 0.018356710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053148 0.000892690 0.003307394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000256812 0.002643894 -0.005577796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000152991 0.005757571 -0.002262188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002855689 0.003921079 -0.007004126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002440227 -0.001677097 -0.006777763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002652559 -0.002752421 0.007122915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002490632 -0.007223559 0.002208695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003864427 0.005045546 -0.001587301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004249539 0.003741588 0.003857251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004381273 -0.004058952 0.001603492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004516272 -0.003245001 0.003095642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001538135 0.005894466 0.002517784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651705 -0.002063867 -0.005916580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000466720 0.005421504 0.001971447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005625741 -0.005993605 -0.003107962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005967233 -0.001153667 -0.008198363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000379250 0.005671095 0.002395064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009603088 -0.005204973 -0.001623541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002680277 -0.007929049 0.002386064</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047547904</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014354726</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91464671466</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91465700012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010285461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91465581563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001184490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91465725910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001443470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91465728352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91465729923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91465730021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91465730034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91465730033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1979.91465730</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.972793628352e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.689534889965e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.730462006739e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212162 IEndB=      212162 NGot=   402653184 MDV=   402521419</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402521419 LenY=   402457474</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="252">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="252">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="252">-88.100079 -88.062965 -76.491972 -18.817554 -18.817245 -18.800304 -18.797410 -18.773948 -18.773405 -10.043046 -10.042867 -9.966932 -9.966402 -9.965519 -9.941647 -9.941361 -9.937605 -9.904595 -9.903554 -7.700246 -7.663510 -6.462542 -5.723465 -5.719482 -5.709240 -5.689962 -5.676462 -5.675619 -4.679329 -4.678512 -4.677873 -1.020445 -1.019559 -0.962764 -0.942710 -0.942317 -0.929602 -0.770915 -0.720060 -0.712278 -0.698227 -0.664902 -0.639150 -0.626003 -0.616188 -0.587774 -0.565991 -0.521322 -0.518287 -0.506632 -0.480570 -0.457956 -0.447791 -0.445346 -0.439416 -0.437844 -0.426861 -0.415784 -0.409370 -0.402804 -0.395204 -0.390165 -0.386687 -0.377129 -0.371611 -0.365267 -0.361790 -0.361312 -0.357306 -0.351708 -0.339307 -0.328192 -0.323900 -0.314888 -0.311929 -0.308639 -0.304286 -0.286063 -0.269344 -0.268134 -0.249754 -0.246548 -0.242805 -0.239027 -0.226227 -0.213559 -0.208429 -0.103259 -0.066058 -0.052590 -0.035191 -0.024752 -0.017538 0.021111 0.043818 0.051426 0.075163 0.080093 0.080887 0.090371 0.093957 0.097990 0.115666 0.116075 0.128555 0.136083 0.142330 0.145422 0.147047 0.152809 0.154764 0.160012 0.162573 0.174607 0.175855 0.176650 0.179470 0.181855 0.183038 0.185534 0.188145 0.193100 0.205018 0.216499 0.232991 0.236988 0.243073 0.250540 0.254982 0.261891 0.262352 0.264266 0.267303 0.273859 0.279631 0.289658 0.291054 0.299126 0.301453 0.314370 0.316835 0.327150 0.350832 0.353664 0.381773 0.390157 0.397158 0.413527 0.417451 0.424364 0.439951 0.441376 0.463060 0.468509 0.481294 0.487363 0.496589 0.503914 0.513007 0.532557 0.536058 0.556000 0.568952 0.578944 0.599703 0.628441 0.646646 0.668250 0.674145 0.698638 0.716827 0.731669 0.758508 0.761225 0.773459 0.777053 0.788416 0.799849 0.813072 0.829753 0.839505 0.849802 0.854252 0.860341 0.879854 0.886341 0.889907 0.898135 0.930834 0.938900 0.944188 0.984029 0.993786 1.002454 1.007256 1.027448 1.031736 1.054528 1.058518 1.060995 1.067755 1.072114 1.073702 1.081247 1.087559 1.104156 1.134408 1.170294 1.196341 1.239608 1.251050 1.254726 1.287442 1.319462 1.391994 1.535268 1.608130 1.661684 1.664286 1.725589 1.743948 4.615104 4.637406 4.724751 5.115828 5.134774 5.138708 5.166492 5.207176 5.240625 6.237809 7.282784 7.406834 22.345717 22.449071 22.478426 22.481305 22.496449 22.511091 22.583727 22.607803 22.611423 22.655445 41.419598 41.480098 41.492987 41.495287 41.540704 41.549100 166.596116 191.467426 191.639217</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.972793628352D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10550.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-12T02:17:58.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.082842 -0.186839 0.528362 -0.214584 -0.226561 -0.447966 -0.438070 -0.208552 -0.210217 -0.584905 -0.525137 0.346603 0.255462 -0.228654 -0.237585 -0.687669 -0.680979 -0.483400 -0.496043 0.353285 0.287488 0.266590 0.221360 0.232586 0.225214 0.229822 0.214153 0.222384 0.247879 0.218734 0.228821 0.231627 0.244143 0.248889 0.235105 0.245545 0.239647 0.250621</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="252">1   S  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   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="252">0.74114 1.22720 0.97964 1.00705 1.08103 0.92004 1.80154 1.79283 1.79823 0.21112 0.21239 0.21174 0.72649 0.61797 0.68446 0.79138 0.49206 0.67520 0.74114 1.22721 0.97896 1.00906 1.08369 0.92640 1.80494 1.78665 1.80128 0.21102 0.21361 0.21145 0.76563 0.53788 0.72062 0.92387 0.44280 0.84878 0.74239 1.22709 0.95674 1.02475 1.01640 0.60346 1.82775 1.83085 1.82752 0.16649 0.16337 0.16615 0.51971 0.58996 0.52449 0.41330 0.42449 0.34090 1.13241 0.85926 0.95104 0.90157 1.18350 1.04029 1.18844 0.40492 0.22632 0.39054 1.13243 0.85924 0.95434 0.89670 0.99115 1.20110 1.21781 0.15942 0.41498 0.43242 1.13250 0.85931 0.94747 0.95238 1.06287 1.22361 1.08959 0.34340 0.46483 0.37838 1.13249 0.85933 0.94517 0.95365 1.18385 1.19663 0.99843 0.43143 0.44342 0.32652 1.13253 0.85914 0.97633 0.86028 1.06737 1.24777 1.06225 0.29566 0.42739 0.29639 1.13251 0.85917 0.97301 0.86280 1.28769 1.05785 1.03733 0.44599 0.29714 0.30077 1.17434 0.81399 0.70459 0.83179 0.86930 0.82751 0.91090 0.10156 0.09024 0.22643 1.17423 0.81413 0.72406 0.67605 0.84197 0.90689 0.94113 0.07457 0.15988 0.21529 1.17465 0.81389 0.80628 0.21043 0.83246 0.81566 0.78027 0.09174 0.01133 0.09724 1.17466 0.81397 0.80861 0.23622 0.82390 0.81686 0.78764 0.02228 0.10393 0.11283 1.17445 0.81422 0.75175 0.60088 0.84050 0.77620 0.95480 0.12294 0.06076 0.12116 1.17445 0.81422 0.75132 0.60370 0.77580 0.87658 0.92008 0.03260 0.13503 0.14516 1.17421 0.81437 0.72608 0.68355 0.92788 0.89980 0.89464 0.21284 0.17293 0.16589 1.17421 0.81437 0.72612 0.68318 0.87239 0.92577 0.92404 0.13388 0.20866 0.20768 1.17438 0.81439 0.75005 0.68149 0.89474 0.97101 0.75909 0.16715 0.17899 0.09569 1.17438 0.81437 0.74923 0.69190 0.85175 0.86871 0.90447 0.13653 0.13678 0.16978 0.49393 0.15599 0.50582 0.22707 0.50016 0.21323 0.51287 0.25701 0.51249 0.25262 0.51279 0.25774 0.51276 0.25365 0.50673 0.27763 0.50881 0.26392 0.50825 0.25633 0.50684 0.27872 0.50859 0.26136 0.50835 0.25734 0.51176 0.24650 0.50968 0.25857 0.50601 0.21679 0.51154 0.24597 0.50737 0.20699 0.50842 0.25691</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.028486 -0.234981 0.634186 -0.278294 -0.259584 -0.454338 -0.470923 -0.225116 -0.254272 -0.550655 -0.528208 0.366049 0.299099 -0.217653 -0.228932 -0.672176 -0.670306 -0.486978 -0.497903 0.350082 0.267114 0.286613 0.230122 0.234891 0.229472 0.233585 0.215644 0.227278 0.235415 0.214434 0.230048 0.234307 0.241742 0.231755 0.277195 0.242491 0.285641 0.234668</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.21146443e+00 1.83467920e+00 7.42938806e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.0792 4.6633 1.8884</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8986</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.1007 -133.2169 -139.5531</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.4470 3.3163 -3.2015</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.8562 -3.2600 -9.5961 -12.4470 3.3163 -3.2015</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">163.4664 279.7688 91.0170 33.3933 66.6225 20.8765 28.9356 53.4480 67.8374 -9.5830</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4596.8917 -4628.2981 -1103.9521 -370.2106 -194.5719 -484.2064 -393.2198 -392.4877 -314.8724 -1674.5770 -1048.7798 -964.5550 -42.9089 -176.1394 -54.7879</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1979.9146573</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.806E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.942E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.5582535,-2.4237542,-7.1344993,-9.2540368,2.4656116,-2.3802006</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H19O6P1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2114644 1.8346792 0.7429388</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.17290277"
                        y3="-0.95742825"
                        z3="-1.5339376">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000070832 0.000103892 -0.000043599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000016982 0.000053265 0.000019379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000112545 -0.000083504 0.000073957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010539 0.000060021 0.000039927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005470 0.000002032 -0.000018777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000038627 -0.000057166 0.000011086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000059519 -0.000033964 -0.000014561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012266 -0.000025165 0.000031629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007272 -0.000003611 -0.000011062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000058430 -0.000045116 -0.000035622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000061921 -0.000049098 -0.000014914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020532 -0.000004285 -0.000058230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003182 0.000030165 0.000021370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000025116 -0.000038756 -0.000005900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003807 -0.000006548 -0.000010890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006162 0.000015473 0.000010840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008893 0.000004435 -0.000012407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000024292 -0.000011703 0.000004788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000078100 0.000027892 -0.000027469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000015916 0.000006455 0.000005531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000620 0.000003277 0.000010700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000024612 0.000018148 0.000004976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008605 0.000006959 -0.000001205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007131 -0.000001837 -0.000006190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001647 0.000002211 -0.000004944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001967 -0.000000226 -0.000002543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009178 0.000000082 0.000002400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004266 -0.000002199 -0.000005817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002676 0.000002015 0.000000704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001768 -0.000001658 -0.000012040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001666 -0.000003540 -0.000010299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003093 -0.000001998 -0.000008647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000018282 0.000024541 0.000017671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000010781 0.000002088 0.000023600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007064 0.000002264 -0.000010514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000010901 0.000001447 0.000011050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000003421 0.000002629 0.000021878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000008530 0.000001080 0.000004145</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.79855211"
                        y3="-4.20068398"
                        z3="-1.30906124"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-1.72588807"
                        y3="-2.3117647"
                        z3="-0.48430479"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.03038654"
                        y3="2.58248245"
                        z3="0.34174528"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.57707299"
                        y3="0.29782481"
                        z3="0.02346791"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.16971952"
                        y3="-1.36498233"
                        z3="-0.39960958"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.39810937"
                        y3="-2.13107195"
                        z3="1.20501081"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.00533791"
                        y3="1.56188633"
                        z3="-1.50842925"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.98762337"
                        y3="-0.80623565"
                        z3="1.31632626"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.12702258"
                        y3="0.46215146"
                        z3="-0.27264113"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.31062166"
                        y3="1.02484846"
                        z3="-0.20768001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.15725358"
                        y3="1.55337097"
                        z3="-0.59316593"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28064021"
                        y3="0.05995366"
                        z3="0.45949323"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.0170753"
                        y3="3.70578372"
                        z3="0.22655175"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.6519213"
                        y3="-0.54423438"
                        z3="0.64504576"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.6926876"
                        y3="4.69246505"
                        z3="1.34210872"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.9752717"
                        y3="-0.07523312"
                        z3="0.05162358"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.87792192"
                        y3="-1.08924483"
                        z3="-1.67488895"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.39192633"
                        y3="-3.03042806"
                        z3="1.82833109"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.38526302"
                        y3="0.01539263"
                        z3="0.70734851"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.69191513"
                        y3="1.29670767"
                        z3="-1.20642767"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.28906398"
                        y3="1.95309608"
                        z3="0.39596488"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.91742456"
                        y3="4.14880581"
                        z3="-0.78062586"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.03097451"
                        y3="3.27688844"
                        z3="0.31858605"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.60341945"
                        y3="-0.41172346"
                        z3="1.74095317"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.43137492"
                        y3="-1.60158604"
                        z3="0.41315512"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.40199749"
                        y3="5.53932072"
                        z3="1.30711045"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.67021302"
                        y3="5.0930459"
                        z3="1.23377361"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.77678943"
                        y3="4.21059119"
                        z3="2.33088365"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.80484909"
                        y3="-0.67019249"
                        z3="0.47504899"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.1575509"
                        y3="0.9880862"
                        z3="0.28273308"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.98258871"
                        y3="-0.20047927"
                        z3="-1.04434967"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.83956659"
                        y3="-0.65873921"
                        z3="-1.35939078"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.04479431"
                        y3="-2.02499777"
                        z3="-2.23962071"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.30463774"
                        y3="-0.35593695"
                        z3="-2.26664666"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.62076495"
                        y3="-2.98392889"
                        z3="2.9034677"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.61981595"
                        y3="-2.64069102"
                        z3="1.63251965"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.50962013"
                        y3="-4.06391923"
                        z3="1.45463059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">311.20716099999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H13O4S.C2H6O2PS/c1-3-11-7(9)5-6(13)8(10)12-4-2;1-3-5(6)4-2/h6H,3-5H2,1-2H3;1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,14,11,10,13,12,9,8,5,4,1;18,19,6,7,3,2/E:;(1,2)(3,4)/CRV:7.3,8.3,9.1,10.1,13.1;6.1/rA:38S1S1POOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s3;;;s1;s10;s4s8s10;s5s9s11;s4;s5;s14;s15;s6;s7;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000004004</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H19O6PS2)]</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="S"
                        id="a1"
                        x3="-0.1729"
                        y3="-0.95743"
                        z3="-1.53394"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.79855"
                        y3="-4.20068"
                        z3="-1.30906"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-1.72589"
                        y3="-2.31177"
                        z3="-0.48431"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.03039"
                        y3="2.58248"
                        z3="0.34175"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.57707"
                        y3="0.29783"
                        z3="0.02347"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.16972"
                        y3="-1.36498"
                        z3="-0.39961"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.39811"
                        y3="-2.13107"
                        z3="1.20501"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.00534"
                        y3="1.56189"
                        z3="-1.50843"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.98762"
                        y3="-0.80624"
                        z3="1.31633"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.12702"
                        y3="0.46215"
                        z3="-0.27264"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.31062"
                        y3="1.02485"
                        z3="-0.20768"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.15725"
                        y3="1.55337"
                        z3="-0.59317"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28064"
                        y3="0.05995"
                        z3="0.45949"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.01708"
                        y3="3.70578"
                        z3="0.22655"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.65192"
                        y3="-0.54423"
                        z3="0.64505"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.69269"
                        y3="4.69247"
                        z3="1.34211"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.97527"
                        y3="-0.07523"
                        z3="0.05162"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.87792"
                        y3="-1.08925"
                        z3="-1.67489"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.39193"
                        y3="-3.03043"
                        z3="1.82833"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.38526"
                        y3="0.01539"
                        z3="0.70735"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.69192"
                        y3="1.29671"
                        z3="-1.20643"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.28906"
                        y3="1.9531"
                        z3="0.39597"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.91743"
                        y3="4.14881"
                        z3="-0.78063"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.03098"
                        y3="3.27689"
                        z3="0.31859"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.60342"
                        y3="-0.41172"
                        z3="1.74095"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.43138"
                        y3="-1.60159"
                        z3="0.41316"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.4020"
                        y3="5.53932"
                        z3="1.30711"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.67021"
                        y3="5.09305"
                        z3="1.23377"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.77679"
                        y3="4.21059"
                        z3="2.33088"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.80485"
                        y3="-0.67019"
                        z3="0.47505"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.15755"
                        y3="0.98809"
                        z3="0.28273"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.98259"
                        y3="-0.20048"
                        z3="-1.04435"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.83957"
                        y3="-0.65874"
                        z3="-1.35939"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.04479"
                        y3="-2.0250"
                        z3="-2.23962"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.30464"
                        y3="-0.35594"
                        z3="-2.26665"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.62077"
                        y3="-2.98393"
                        z3="2.90347"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.61982"
                        y3="-2.64069"
                        z3="1.63252"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.50962"
                        y3="-4.06392"
                        z3="1.45463"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C 10 H 19 O 6 P 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">311.20716099999987</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/C8H13O4S.C2H6O2PS/c1-3-11-7(9)5-6(13)8(10)12-4-2;1-3-5(6)4-2/h6H,3-5H2,1-2H3;1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,14,11,10,13,12,9,8,5,4,1;18,19,6,7,3,2/E:;(1,2)(3,4)/CRV:7.3,8.3,9.1,10.1,13.1;6.1/rA:38S1S1POOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s3;;;s1;s10;s4s8s10;s5s9s11;s4;s5;s14;s15;s6;s7;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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-10677.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=000004004-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000004004</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000259 0.000062 0.091507 0.027876</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.909320e-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">2006.3645813068</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="S"
                                 id="a1"
                                 x3="-0.172903"
                                 y3="-0.957428"
                                 z3="-1.533938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.798552"
                                 y3="-4.200684"
                                 z3="-1.309061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-1.725888"
                                 y3="-2.311765"
                                 z3="-0.484305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.030387"
                                 y3="2.582482"
                                 z3="0.341745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.577073"
                                 y3="0.297825"
                                 z3="0.023468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.16972"
                                 y3="-1.364982"
                                 z3="-0.39961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.398109"
                                 y3="-2.131072"
                                 z3="1.205011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.005338"
                                 y3="1.561886"
                                 z3="-1.508429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.987623"
                                 y3="-0.806236"
                                 z3="1.316326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.127023"
                                 y3="0.462151"
                                 z3="-0.272641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.310622"
                                 y3="1.024848"
                                 z3="-0.20768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.157254"
                                 y3="1.553371"
                                 z3="-0.593166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.28064"
                                 y3="0.059954"
                                 z3="0.459493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.017075"
                                 y3="3.705784"
                                 z3="0.226552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.651921"
                                 y3="-0.544234"
                                 z3="0.645046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.692688"
                                 y3="4.692465"
                                 z3="1.342109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.975272"
                                 y3="-0.075233"
                                 z3="0.051624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.877922"
                                 y3="-1.089245"
                                 z3="-1.674889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.391926"
                                 y3="-3.030428"
                                 z3="1.828331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.385263"
                                 y3="0.015393"
                                 z3="0.707349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.691915"
                                 y3="1.296708"
                                 z3="-1.206428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.289064"
                                 y3="1.953096"
                                 z3="0.395965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.917425"
                                 y3="4.148806"
                                 z3="-0.780626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.030975"
                                 y3="3.276888"
                                 z3="0.318586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.603419"
                                 y3="-0.411723"
                                 z3="1.740953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.431375"
                                 y3="-1.601586"
                                 z3="0.413155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.401997"
                                 y3="5.539321"
                                 z3="1.30711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.670213"
                                 y3="5.093046"
                                 z3="1.233774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.776789"
                                 y3="4.210591"
                                 z3="2.330884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.804849"
                                 y3="-0.670192"
                                 z3="0.475049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.157551"
                                 y3="0.988086"
                                 z3="0.282733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.982589"
                                 y3="-0.200479"
                                 z3="-1.04435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.839567"
                                 y3="-0.658739"
                                 z3="-1.359391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.044794"
                                 y3="-2.024998"
                                 z3="-2.239621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.304638"
                                 y3="-0.355937"
                                 z3="-2.266647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.620765"
                                 y3="-2.983929"
                                 z3="2.903468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.619816"
                                 y3="-2.640691"
                                 z3="1.63252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.50962"
                                 y3="-4.063919"
                                 z3="1.454631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 O 6 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.20716099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13O4S.C2H6O2PS/c1-3-11-7(9)5-6(13)8(10)12-4-2;1-3-5(6)4-2/h6H,3-5H2,1-2H3;1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,14,11,10,13,12,9,8,5,4,1;18,19,6,7,3,2/E:;(1,2)(3,4)/CRV:7.3,8.3,9.1,10.1,13.1;6.1/rA:38S1S1POOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s3;;;s1;s10;s4s8s10;s5s9s11;s4;s5;s14;s15;s6;s7;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.634833 0.000000 2.312514 2.062406 0.000000 4.096880 7.023288 5.011959 0.000000 4.250117 7.135094 5.932048 5.152635 0.000000 3.230126 3.278477 1.728647 4.550695 6.961547 0.000000 3.221865 3.280885 1.730283 4.806042 5.661097 2.510041 0.000000 3.115351 5.769725 4.016478 2.327077 5.925190 3.339434 4.622707 0.000000 3.579768 5.722766 4.393069 4.641293 2.327399 5.463956 3.637412 5.434241 0.000000 1.899521 5.060653 3.208704 2.385234 3.719544 3.551414 3.244059 2.502930 2.933488 0.000000 2.808776 6.179497 4.519945 2.865033 2.391400 5.081495 4.392351 3.602214 2.476650 1.545209 0.000000 2.856241 5.833774 3.908257 1.396146 4.936647 3.550249 4.106893 1.247808 4.370830 1.534560 2.553106 0.000000 3.320950 6.157973 4.750587 4.164122 1.388322 5.698677 4.346215 4.949558 1.253119 2.548455 1.522194 3.893263 0.000000 5.314682 8.057177 6.066383 1.499543 6.553619 5.237684 5.950579 2.758006 6.130541 3.787169 4.295293 2.458477 5.640629 0.000000 5.310144 7.667905 6.713870 6.492840 1.500240 7.933663 6.279688 7.307003 2.760026 4.969232 3.788593 6.299177 2.454067 7.919173 0.000000 6.519408 9.280518 7.238517 2.427220 6.987278 6.473629 6.831269 4.245450 6.616726 4.791063 4.987297 3.726378 6.166563 1.524216 8.256087 0.000000 6.410330 8.905232 8.037236 7.498458 2.427205 9.246510 7.741029 8.294821 4.246785 6.134487 4.799623 7.344456 3.719535 8.843320 1.524260 9.121069 0.000000 3.710042 3.760141 2.746506 5.065259 7.770800 1.484560 3.940647 3.250042 6.590302 4.294458 5.791639 3.944056 6.618469 5.483661 8.856487 6.877914 10.054576 0.000000 3.956027 3.631986 2.764818 5.841432 5.485230 3.931103 1.486531 5.901391 3.297186 4.084405 4.846573 5.240285 4.308920 7.112198 5.746453 7.846749 7.240931 5.309700 0.000000 2.452518 4.882479 2.938193 2.672040 4.030827 3.299090 2.425044 3.150548 2.583895 1.107547 2.175386 2.157009 2.677771 4.063614 5.068559 4.897681 6.394888 4.369662 3.245562 0.000000 2.943797 6.512696 5.022342 3.385407 2.462566 5.600986 5.207011 3.719033 3.297591 2.208388 1.103082 2.925702 2.156722 4.649052 3.946981 5.429709 4.670339 6.077443 5.681220 3.101448 0.000000 3.785898 7.092919 5.296589 2.403938 2.848449 5.614565 4.955389 3.825290 2.991482 2.162233 1.107473 2.668826 2.138047 3.745820 4.196130 4.158146 5.117933 6.343660 5.450955 2.579733 1.777863 0.000000 5.448345 8.367040 6.470199 2.121302 6.757672 5.667034 6.606763 2.688788 6.648237 4.129772 4.528539 2.710956 5.990021 1.104810 8.198382 2.202743 8.990540 5.663959 7.789429 4.652601 4.619860 4.060429 0.000000 5.434138 7.751270 5.794905 2.117803 7.254530 4.699150 5.718219 2.707609 6.546275 4.087203 4.919157 2.704188 6.211423 1.104724 8.586876 2.200561 9.613557 4.873846 7.001867 4.217615 5.343451 4.518977 1.791229 0.000000 5.816868 8.040152 6.972952 6.531678 2.122875 8.118645 6.265918 7.624256 2.679242 5.214911 4.086982 6.518823 2.694424 7.942179 1.104954 8.114972 2.202053 9.168433 5.640809 5.112506 4.481367 4.287926 8.347346 8.597264 0.000000 5.040386 6.966587 6.262721 6.880579 2.118832 7.648086 5.906799 7.425046 2.724009 5.050576 4.125856 6.496092 2.718184 8.353772 1.104720 8.830752 2.200926 8.582939 5.225758 5.089319 4.304393 4.744489 8.648664 8.916004 1.791206 0.000000 7.432911 10.103276 8.081203 3.399432 8.054210 7.153439 7.736481 4.889232 7.715889 5.783492 6.038095 4.587835 7.257342 2.162783 9.338401 1.105219 10.162583 7.416776 8.817747 5.911067 6.409193 5.226387 2.554796 2.547822 9.202119 9.924046 0.000000 6.672015 9.701164 7.674469 2.688563 6.519081 7.114886 7.260753 4.665975 6.470891 4.899952 4.748866 4.013006 5.885496 2.180144 7.775001 1.103475 8.501239 7.547876 8.149955 5.112815 5.093763 3.794730 2.550477 3.115958 7.640086 8.456815 1.789865 0.000000 6.649641 9.165109 7.104154 2.676664 7.021235 6.362615 6.451952 4.669925 6.353635 4.852924 5.111298 3.999339 6.098575 2.177333 8.171825 1.103155 9.146462 6.967728 7.389368 4.708704 5.747625 4.270790 3.115299 2.548358 7.900687 8.717820 1.790118 1.790778 0.000000 7.266881 9.469210 8.740057 8.484608 3.399929 10.036921 8.363943 9.302459 4.892026 7.063433 5.790148 8.335490 4.582775 9.850749 2.163299 10.085535 1.105198 10.905019 7.693871 7.226458 5.730458 6.108337 10.043780 10.599404 2.552570 2.550432 11.136265 9.469273 10.045431 0.000000 6.867311 9.631029 8.580558 7.362882 2.683756 9.643677 8.226040 8.376769 4.655771 6.330949 4.871815 7.388716 3.990377 8.614729 2.178577 8.744767 1.103306 10.433518 7.837919 6.628337 4.717494 4.964497 8.736482 9.469367 2.549745 3.114979 9.748279 8.023312 8.805295 1.790493 0.000000 6.221153 8.753163 8.011978 7.671243 2.678628 9.248595 7.953711 8.193185 4.679689 6.193704 4.901910 7.365929 4.004222 8.992703 2.177821 9.409887 1.103132 9.920542 7.542901 6.607919 4.547276 5.361116 9.021976 9.756742 3.115228 2.548271 10.429571 8.801763 9.542415 1.790339 1.790097 0.000000 4.679469 4.668584 3.632254 5.282919 8.582957 2.051426 4.537351 3.603643 7.334285 4.964423 6.479640 4.363480 7.383915 5.434219 9.701506 6.770254 10.922096 1.099834 5.963891 4.956480 6.819635 6.889345 5.655650 4.644973 9.941988 9.485844 7.174115 7.562476 6.834407 11.788033 11.240338 10.836435 0.000000 4.077896 3.262691 2.922447 6.081034 8.283111 2.141732 4.345306 4.190437 7.107756 5.040223 6.489285 4.883997 7.186331 6.560146 9.281531 7.967779 10.461984 1.105623 5.559008 5.122499 6.709027 7.156926 6.691055 5.973462 9.656045 8.891678 8.514517 8.609229 8.057042 11.265864 10.932922 10.261869 1.809180 0.000000 3.272066 4.238791 3.081308 4.539849 7.282168 2.126547 4.340319 2.437441 6.406910 3.839605 5.238944 3.325245 6.228975 4.936744 8.474682 6.411542 9.569217 1.102984 5.692595 4.183932 5.368505 5.789925 4.942199 4.467185 8.865739 8.281236 6.952738 6.991749 6.657687 10.479379 9.891348 9.368605 1.808538 1.826014 0.000000 4.898761 4.540162 3.626308 6.141266 6.056910 4.475320 2.053384 6.484313 3.750341 4.712422 5.429530 5.753378 4.863783 7.339470 6.233282 7.906572 7.752498 5.929608 1.100204 3.724826 6.368955 5.857408 8.132022 7.189475 5.937995 5.799711 8.852510 8.247900 7.309265 8.148027 8.281952 8.181512 6.432477 6.252590 6.390587 0.000000 3.672633 4.115213 3.176707 5.627682 4.468702 4.485261 2.124735 5.866741 2.310000 3.716858 4.159294 5.069695 3.380505 7.014819 4.650603 7.694621 6.145056 5.794444 1.101753 2.986789 4.971130 4.804148 7.639250 7.076188 4.566087 4.134558 8.726388 7.850724 7.291879 6.593727 6.756956 6.471445 6.533340 6.093533 5.985394 1.808912 0.000000 4.323796 3.052547 2.882503 6.759021 6.146064 4.218839 2.141873 6.531966 4.107049 4.859543 5.654388 6.013888 5.077615 8.009300 6.299612 8.836661 7.741568 5.476134 1.105263 4.149058 6.376858 6.368713 8.627117 7.844442 6.289967 5.617934 9.789028 9.161036 8.416713 8.122710 8.446731 7.957377 6.185662 5.504739 5.950560 1.810486 1.825609 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H19O6PS2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.40794"
                                 y3="-0.640038"
                                 z3="-1.287208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.924158"
                                 y3="-3.125301"
                                 z3="-0.448084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-2.096737"
                                 y3="-1.328306"
                                 z3="0.134753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.279808"
                                 y3="3.081965"
                                 z3="0.280632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.763596"
                                 y3="-0.638766"
                                 z3="-0.473709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.116644"
                                 y3="0.053681"
                                 z3="0.330009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.426692"
                                 y3="-1.173263"
                                 z3="1.722481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.291783"
                                 y3="2.34726"
                                 z3="-1.270367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.165982"
                                 y3="-1.065758"
                                 z3="1.1640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.322457"
                                 y3="0.749854"
                                 z3="-0.218143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.851239"
                                 y3="0.796646"
                                 z3="-0.43793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.340365"
                                 y3="2.104824"
                                 z3="-0.500267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.561976"
                                 y3="-0.399606"
                                 z3="0.179248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.294866"
                                 y3="4.464038"
                                 z3="0.189771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.603068"
                                 y3="-1.757609"
                                 z3="0.068691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.527919"
                                 y3="5.344867"
                                 z3="1.122723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.87569"
                                 y3="-1.797651"
                                 z3="-0.769281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.917338"
                                 y3="0.479477"
                                 z3="-0.845366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.669179"
                                 y3="-2.322648"
                                 z3="2.283608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.116596"
                                 y3="0.473018"
                                 z3="0.834304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.111506"
                                 y3="0.866534"
                                 z3="-1.507588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.240736"
                                 y3="1.710332"
                                 z3="0.051932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.242454"
                                 y3="4.789382"
                                 z3="-0.864747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.358318"
                                 y3="4.408755"
                                 z3="0.483759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.800136"
                                 y3="-1.554462"
                                 z3="1.136783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.014636"
                                 y3="-2.689698"
                                 z3="-0.004555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.136196"
                                 y3="6.378084"
                                 z3="1.099848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.587227"
                                 y3="5.369724"
                                 z3="0.814659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.474055"
                                 y3="4.976722"
                                 z3="2.161241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.531102"
                                 y3="-2.612758"
                                 z3="-0.41221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.430364"
                                 y3="-0.847076"
                                 z3="-0.691647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.642704"
                                 y3="-1.980066"
                                 z3="-1.831986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.614115"
                                 y3="1.226667"
                                 z3="-0.438127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.477192"
                                 y3="-0.375408"
                                 z3="-1.267429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.255726"
                                 y3="0.941185"
                                 z3="-1.597475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.671158"
                                 y3="-2.140583"
                                 z3="3.368642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.360749"
                                 y3="-2.309323"
                                 z3="1.892546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.180171"
                                 y3="-3.275115"
                                 z3="2.052738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 O 6 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.20716099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13O4S.C2H6O2PS/c1-3-11-7(9)5-6(13)8(10)12-4-2;1-3-5(6)4-2/h6H,3-5H2,1-2H3;1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,14,11,10,13,12,9,8,5,4,1;18,19,6,7,3,2/E:;(1,2)(3,4)/CRV:7.3,8.3,9.1,10.1,13.1;6.1/rA:38S1S1POOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s3;;;s1;s10;s4s8s10;s5s9s11;s4;s5;s14;s15;s6;s7;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2599393 0.2066022 0.1334115</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= 13530 NPrTT= 65433 LenC2= 11305 LenP2D= 33086.</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= 252 RedAO= T EigKep= 2.73D-03 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38.</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">-1979.37614003766</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1978.77065755807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.605482479596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.60635527532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.835697717253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.59512979623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011225479097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.83894334990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243813553673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.90685608006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067912730165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91302034724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006164267173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91424021666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001219869426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91448273450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000242517837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91449249452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009760021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91449512740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002632875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91457422956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079102168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91457431663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91457408440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000232223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91457538419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001299786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91457541725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91457542139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91457542167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91457542176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91457542179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1979.91457542</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">1.972794086077e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.689535311297e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.730462068492e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212578 IEndB=      212578 NGot=   402653184 MDV=   402521003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402521003 LenY=   402457058</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 402652548 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 720000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.44D+02 7.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.06D+02 2.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 8.15D-01 1.78D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 4.90D-04 3.38D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.58D-07 5.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.95D-11 5.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.90D-15 8.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 545 with 117 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 197.20 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">218.701 18.138 221.038 3.107 2.364 151.868</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">365.209 72.254 399.023 -6.352 18.629 319.926</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">PT3638.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-12T02:33:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-88.10005 -88.06296 -76.49194 -18.81757 -18.81725 -18.80032 -18.79742 -18.77394 -18.77342 -10.04305 -10.04287 -9.96693 -9.96641 -9.96552 -9.94166 -9.94137 -9.93761 -9.90459 -9.90355 -7.70023 -7.66350 -6.46252 -5.72345 -5.71946 -5.70922 -5.68996 -5.67646 -5.67561 -4.67931 -4.67849 -4.67785 -1.02045 -1.01956 -0.96277 -0.94271 -0.94232 -0.92961 -0.77091 -0.72006 -0.71227 -0.69823 -0.66490 -0.63916 -0.62600 -0.61620 -0.58777 -0.56599 -0.52132 -0.51829 -0.50663 -0.48057 -0.45796 -0.44779 -0.44535 -0.43942 -0.43784 -0.42687 -0.41579 -0.40937 -0.40281 -0.39521 -0.39017 -0.38669 -0.37714 -0.37161 -0.36527 -0.36179 -0.36131 -0.35731 -0.35171 -0.33931 -0.32819 -0.32390 -0.31489 -0.31193 -0.30864 -0.30428 -0.28607 -0.26935 -0.26813 -0.24976 -0.24655 -0.24281 -0.23903 -0.22621 -0.21356 -0.20842</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.10326 -0.06606 -0.05259 -0.03515 -0.02475 -0.01754 0.02109 0.04381 0.05142 0.07515 0.08009 0.08088 0.09038 0.09395 0.09799 0.11566 0.11607 0.12856 0.13608 0.14233 0.14542 0.14705 0.15281 0.15477 0.16002 0.16258 0.17461 0.17586 0.17665 0.17947 0.18185 0.18304 0.18553 0.18814 0.19309 0.20501 0.21648 0.23298 0.23700 0.24305 0.25052 0.25495 0.26187 0.26235 0.26427 0.26730 0.27384 0.27962 0.28965 0.29105 0.29912 0.30144 0.31435 0.31682 0.32714 0.35085 0.35368 0.38178 0.39018 0.39715 0.41351 0.41745 0.42435 0.43994 0.44138 0.46305 0.46849 0.48128 0.48742 0.49661 0.50394 0.51302 0.53255 0.53608 0.55599 0.56901 0.57896 0.59975 0.62844 0.64665 0.66824 0.67411 0.69865 0.71684 0.73165 0.75852 0.76121 0.77347 0.77707 0.78848 0.79988 0.81306 0.82974 0.83951 0.84981 0.85422 0.86033 0.87985 0.88635 0.88991 0.89813 0.93083 0.93889 0.94419 0.98403 0.99380 1.00247 1.00726 1.02744 1.03174 1.05452 1.05851 1.06100 1.06776 1.07211 1.07370 1.08124 1.08756 1.10415 1.13441 1.17029 1.19635 1.23961 1.25104 1.25471 1.28742 1.31945 1.39197 1.53525 1.60811 1.66168 1.66427 1.72557 1.74394 4.61512 4.63745 4.72477 5.11587 5.13478 5.13872 5.16648 5.20718 5.24066 6.23784 7.28279 7.40685 22.34571 22.44907 22.47843 22.48130 22.49644 22.51108 22.58373 22.60781 22.61143 22.65544 41.41959 41.48009 41.49298 41.49528 41.54069 41.54910 166.59615 191.46743 191.63924</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">0.028209 -0.235223 0.635024 -0.278268 -0.259561 -0.454380 -0.471019 -0.225030 -0.254263 -0.550829 -0.528119 0.365865 0.299075 -0.217677 -0.228986 -0.672160 -0.670289 -0.487037 -0.497902 0.350116 0.267116 0.286597 0.230146 0.234906 0.229488 0.233596 0.215641 0.227286 0.235408 0.214436 0.230044 0.234304 0.241755 0.231748 0.277201 0.242499 0.285629 0.234657</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S S P O O O O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.028209 -0.235223 0.635024 -0.278268 -0.259561 -0.454380 -0.471019 -0.225030 -0.254263 -0.200713 0.025593 0.365865 0.299075 0.247375 0.234098 0.006175 0.008494 0.263667 0.264883</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.85301166e+00 1.35662767e+00 3.35306886e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.18700865e+02 1.81383670e+01 2.21038337e+02 3.10661665e+00 2.36370427e+00 1.51867502e+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">-11.1402 -7.0651 -0.0018 -0.0017 0.0010 7.2717 11.5715 17.0016 20.2560</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">8.9192 16.5982 20.0430 42.2749 44.1588 60.3008 63.7249 74.2148 89.3084 99.3848 109.5186 111.2226 120.2710 129.1835 131.2578 136.0212 141.1523 155.9608 166.4372 191.4287 211.5233 226.8775 239.8394 255.2420 256.2984 276.2599 313.4898 328.5487 346.7376 351.8571 365.7268 384.7097 400.9451 434.9838 525.5896 550.1076 630.1962 654.9275 663.6367 674.3317 691.6812 750.3731 799.1005 799.6425 805.2127 821.8966 907.8649 928.7715 943.5600 962.1017 978.8132 1019.8492 1023.2830 1070.0995 1110.8376 1114.3261 1124.0252 1127.1046 1130.5527 1131.4095 1135.2842 1136.3434 1137.6365 1138.3116 1186.9595 1245.2282 1249.7347 1250.6901 1258.1427 1337.7269 1356.4695 1363.4105 1401.4726 1402.6827 1424.5291 1428.1238 1439.7058 1456.5254 1459.5183 1464.0424 1464.7679 1467.7230 1473.1923 1473.5785 1475.0782 1486.0390 1486.1489 1636.9901 1647.2653 2984.9944 2989.2421 2997.0497 2997.8034 3004.1479 3009.6993 3012.9686 3013.8965 3072.8179 3073.7703 3080.3062 3093.7304 3094.4148 3095.8556 3104.3550 3109.9319 3110.4406 3132.9522 3133.2628</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">5.0148 4.6870 4.1896 4.5003 2.6164 2.9768 6.8012 5.4015 5.0885 1.2392 3.4848 3.9377 2.4514 1.6178 3.3092 2.4424 2.3935 4.1966 4.0771 3.7771 6.5195 3.3056 2.8035 1.5476 1.6502 5.2408 4.8785 5.7767 4.9981 4.7582 5.1067 6.3828 4.6312 5.0784 17.6781 3.3595 5.7215 6.4241 10.5500 4.5503 11.8520 7.2665 1.0992 1.1029 3.8949 3.6598 4.9250 4.1236 10.8773 2.7629 9.9081 2.2924 2.4588 4.7389 2.4299 2.2668 1.2493 1.3478 2.0867 1.4742 1.5205 1.5108 1.3063 1.8303 1.4837 1.3255 1.1418 1.1451 1.2583 1.4438 1.3610 1.5454 1.2626 1.2672 1.1182 1.1160 1.0827 1.0478 1.0494 1.0397 1.0400 1.0525 1.0614 1.0626 1.0522 1.0667 1.0677 9.8070 11.1332 1.0302 1.0302 1.0359 1.0359 1.0633 1.0820 1.0581 1.0585 1.1068 1.1067 1.0974 1.0985 1.0985 1.1046 1.1030 1.1030 1.1028 1.1035 1.1053</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0002 0.0008 0.0010 0.0047 0.0030 0.0064 0.0163 0.0175 0.0239 0.0072 0.0246 0.0287 0.0209 0.0159 0.0336 0.0266 0.0281 0.0601 0.0665 0.0816 0.1719 0.1002 0.0950 0.0594 0.0639 0.2357 0.2825 0.3674 0.3540 0.3471 0.4024 0.5566 0.4386 0.5661 2.8773 0.5990 1.3388 1.6235 2.7376 1.2191 3.3408 2.4106 0.4135 0.4155 1.4879 1.4566 2.3917 2.0958 5.7057 1.5068 5.5929 1.4048 1.5169 3.1972 1.7666 1.6584 0.9299 1.0088 1.5714 1.1119 1.1546 1.1494 0.9961 1.3973 1.2316 1.2110 1.0507 1.0554 1.1735 1.5223 1.4754 1.6926 1.4611 1.4690 1.3370 1.3411 1.3222 1.3097 1.3171 1.3131 1.3147 1.3358 1.3572 1.3594 1.3489 1.3879 1.3893 15.4838 17.7991 5.4084 5.4239 5.4822 5.4851 5.6537 5.7744 5.6595 5.6650 6.1572 6.1606 6.1350 6.1946 6.1974 6.2378 6.2629 6.2852 6.2864 6.3818 6.3935</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.1122 0.2589 0.5032 0.6582 0.2840 1.1828 1.2930 0.6704 1.4489 0.4991 3.3136 1.5383 2.5877 1.6261 4.7391 2.9616 7.5052 5.0953 5.9260 6.1917 1.2072 16.2220 6.5172 1.3920 10.0725 0.8936 14.3534 10.3898 25.6999 10.6057 1.5921 23.2939 3.9873 16.9758 168.1588 3.6488 15.8830 3.9244 51.8430 1.6448 122.5280 5.0585 4.4005 3.8393 10.5368 0.1064 35.3602 4.5845 256.6762 96.0161 10.7877 64.5993 101.8212 40.5777 48.0294 9.5071 3.9224 41.1728 235.9589 93.0932 15.5135 35.2708 6.3161 175.3082 141.5853 115.5584 3.6466 7.4604 4.4456 43.3877 1.4007 14.6662 23.6488 19.5662 9.6708 10.8012 34.7367 7.3241 9.3326 12.3870 12.6342 18.5727 8.5012 4.6356 12.4846 13.3213 13.7411 172.9213 150.0328 48.4543 42.1298 19.6972 20.8013 8.4097 25.6276 14.8583 13.5548 6.2883 5.0548 1.1641 29.2154 24.8100 8.9400 3.7929 39.4461 40.0161 8.4217 8.1881</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">16 16 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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