<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200625</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.56595"
                        y3="2.06849"
                        z3="-0.61966"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-1.03352"
                        y3="-0.62422"
                        z3="0.45448"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.71502"
                        y3="-2.19423"
                        z3="0.06393"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.00323"
                        y3="-0.18802"
                        z3="-0.82379"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.64508"
                        y3="-0.37961"
                        z3="1.78537"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.59124"
                        y3="0.14905"
                        z3="0.12095"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.22434"
                        y3="0.81988"
                        z3="1.16709"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16275"
                        y3="0.05311"
                        z3="-1.14692"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.74817"
                        y3="-3.15452"
                        z3="0.42424"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.96148"
                        y3="0.86809"
                        z3="-0.55687"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.46755"
                        y3="1.42308"
                        z3="0.9409"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.40648"
                        y3="0.65208"
                        z3="-1.38442"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.03238"
                        y3="1.32549"
                        z3="-0.33303"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.80402"
                        y3="-3.22201"
                        z3="-0.66367"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.29021"
                        y3="2.23088"
                        z3="-0.58567"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.77148"
                        y3="0.88713"
                        z3="2.16373"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.66299"
                        y3="-0.47958"
                        z3="-1.96249"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.15245"
                        y3="-4.08909"
                        z3="0.48345"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.17059"
                        y3="-2.92576"
                        z3="1.42258"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.66168"
                        y3="0.73462"
                        z3="-1.40702"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.49429"
                        y3="0.67849"
                        z3="0.39671"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.9838"
                        y3="1.95334"
                        z3="1.74012"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.87634"
                        y3="0.59153"
                        z3="-2.36508"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.46084"
                        y3="-4.08861"
                        z3="-0.52881"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.43852"
                        y3="-2.32538"
                        z3="-0.69337"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.3393"
                        y3="-3.30226"
                        z3="-1.65713"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.01987"
                        y3="3.02558"
                        z3="-0.78471"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.79879"
                        y3="2.48269"
                        z3="0.36308"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.52842"
                        y3="2.28327"
                        z3="-1.37606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 Cl 1 O 3 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.53196099999985</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/C10H14ClO3P/c1-3-13-15(12,14-4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29ClP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s4;s7;s8;s1s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/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-3931.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=000200625.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </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=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </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">000200625</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 31 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 30.9737634 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 2 3 4 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 3 4 5 6 9 10 7 8 11 16 12 17 14 18 19 15 20 21 13 22 13 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.728 1.6489 1.6627 1.485 1.83 1.4558 1.4508 1.3947 1.394 1.4002 1.0968 1.4007 1.0948 1.5175 1.1099 1.1079 1.5194 1.1094 1.1087 1.397 1.0892 1.3967 1.0891 1.0957 1.0988 1.0997 1.0971 1.0977 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">3 3 3 4 4 5 2 2 2 2 7 6 6 11 6 6 12 3 3 3 14 14 18 4 4 4 15 15 20 7 7 13 8 8 13 1 1 11 9 9 9 24 24 25 10 10 10 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">4 5 6 5 6 6 9 10 7 8 8 11 16 16 12 17 17 14 18 19 18 19 19 15 20 21 20 21 21 13 22 22 13 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">100.3901 116.658 100.8165 113.9307 105.4755 117.3473 115.6178 115.7683 118.0042 120.044 121.9513 119.2789 121.5778 119.1433 119.2618 121.5912 119.147 110.2228 100.8206 110.9411 111.9776 112.9478 109.2961 110.9539 100.8536 110.5593 111.8517 112.4581 109.5854 118.4389 120.797 120.7639 118.4538 120.795 120.7509 118.6895 118.696 122.6144 111.3465 112.6344 110.9069 107.6116 107.8652 106.209 111.0579 112.7765 111.2613 106.7611 107.2186 107.478</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 8 8 2 2 7 7 6 6 16 16 6 6 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 7 7 22 22 8 8 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 3 3 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">9 9 9 10 10 10 7 8 7 8 7 8 14 18 19 15 20 21 11 16 11 16 12 17 12 17 13 22 13 22 13 23 13 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 12 1 12 1 11 1 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-81.6665 41.9406 170.2012 152.5218 27.0422 -103.0755 -122.0206 57.7199 133.8912 -46.3684 5.791 -174.4685 85.1382 -156.4074 -40.726 78.8065 -162.5574 -46.6801 -179.904 0.0598 0.3608 -179.6754 179.9463 -0.0632 -0.3238 179.6667 -0.1948 179.9949 179.8405 0.0301 0.1226 179.9252 -179.8681 -0.0655 167.0465 -71.9618 46.9219 55.6751 176.6668 -64.4496 -68.2316 52.7601 171.6438 157.425 -82.7854 38.0724 45.6594 165.449 -73.6932 -78.159 41.6306 162.4884 179.9574 0.0029 -0.2322 179.8133 -179.9209 0.0336 0.2764 -179.7691</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">149</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8001 NPrTT= 39136 LenC2= 7185 LenP2D= 22860.</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= 194 RedAO= T EigKep= 7.60D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 16 out of a maximum of 149</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="81">0.00164 0.00300 0.00348 0.00467 0.00849 0.01072 0.01247 0.01624 0.02099 0.02104 0.02113 0.02119 0.02122 0.02131 0.02143 0.02181 0.05040 0.05534 0.05587 0.05635 0.05681 0.05755 0.05846 0.06025 0.08821 0.11367 0.11784 0.11914 0.13760 0.13878 0.14167 0.15464 0.15737 0.15935 0.15984 0.16000 0.16009 0.16017 0.16052 0.16112 0.16130 0.17873 0.20852 0.21853 0.22013 0.22842 0.23727 0.23827 0.24065 0.24695 0.24931 0.25005 0.25187 0.30490 0.30678 0.31072 0.32668 0.32776 0.32802 0.33046 0.33751 0.33797 0.33904 0.34007 0.34042 0.34186 0.34265 0.34397 0.34910 0.34949 0.37932 0.38561 0.39227 0.41750 0.42198 0.42777 0.45853 0.46036 0.46513 0.47834 0.66375</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.34577332D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00193117 0.00000223 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000115 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="139">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="139">3.44019 3.25591 3.31215 3.01817 3.47991 2.82478 2.82270 2.67109 2.67135 2.66821 2.07013 2.66723 2.06740 2.89058 2.08470 2.09229 2.89473 2.08443 2.09048 2.66228 2.06603 2.66456 2.06617 2.09148 2.08378 2.08567 2.09088 2.08767 2.08555 1.74582 2.07488 1.75032 1.96307 1.89026 2.00958 2.08094 2.05457 2.05527 2.11700 2.11086 2.09008 2.09097 2.10210 2.08847 2.10001 2.09466 1.92334 1.81898 1.91487 1.95362 1.95337 1.89472 1.94762 1.80561 1.90266 1.94691 1.94420 1.91164 2.07066 2.10880 2.10372 2.07216 2.10810 2.10293 2.07497 2.07409 2.13412 1.91810 1.92797 1.92931 1.90203 1.88916 1.89654 1.91677 1.94276 1.93388 1.88140 1.89145 1.89606 -1.15706 0.98526 -3.09209 2.58952 0.37024 -1.87072 -2.32999 0.82275 2.13339 -0.99706 -0.08095 3.07178 1.79680 -2.38756 -0.36161 1.50967 -2.67816 -0.64508 -3.12461 0.02558 0.00588 -3.12712 3.12569 -0.02554 -0.00440 3.12755 -0.00195 -3.13969 3.13099 -0.00675 -0.00094 3.13847 -3.13293 0.00648 3.08428 -1.09960 1.00010 1.06864 -3.11525 -1.01554 -1.06302 1.03628 3.13599 3.03083 -1.17020 0.94179 1.02074 3.10289 -1.06831 -1.12135 0.96080 3.07279 3.14059 -0.00348 -0.00485 3.13427 -3.13913 0.00494 0.00464 -3.13448</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="139">0.00001 -0.00003 0.00000 0.00007 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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="139">-0.00001 0.00000 0.00001 0.00002 0.00002 0.00008 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00017 0.00018 0.00001 -0.00009 0.00015 -0.00008 0.00013 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00028 0.00002 0.00005 0.00017 0.00015 -0.00013 0.00001 0.00006 -0.00007 -0.00003 0.00011 -0.00008 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00020 -0.00022 -0.00014 0.00013 0.00001 0.00002 0.00002 0.00008 -0.00009 0.00006 -0.00003 -0.00003 -0.00001 -0.00014 -0.00013 0.00210 0.00204 0.00209 0.00091 0.00109 0.00104 0.00122 0.00110 0.00128 0.00001 0.00008 -0.00003 0.00008 0.00008 -0.00002 0.00020 0.00005 0.00002 -0.00014 -0.00024 -0.00019 -0.00005 0.00000 0.00003 0.00002 0.00018 0.00018 0.00003 0.00004 -0.00001 0.00000 0.00028 0.00043 0.00022 0.00032 0.00047 0.00027 0.00026 0.00040 0.00020 -0.00042 -0.00029 -0.00034 -0.00048 -0.00035 -0.00040 -0.00043 -0.00030 -0.00035 -0.00010 -0.00005 -0.00010 -0.00004 0.00007 0.00002 0.00007 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="139">0.00002 -0.00010 0.00002 0.00007 0.00002 0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00014 0.00005 0.00005 -0.00001 0.00004 -0.00001 -0.00004 -0.00004 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00002 -0.00001 -0.00005 -0.00004 0.00007 0.00000 0.00001 -0.00004 0.00000 0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00006 0.00001 0.00007 -0.00004 0.00002 0.00000 0.00002 0.00006 -0.00004 -0.00001 -0.00001 -0.00002 0.00026 0.00017 0.00024 0.00040 0.00043 0.00041 -0.00040 -0.00038 -0.00028 -0.00025 -0.00030 -0.00028 0.00046 0.00042 0.00049 -0.00013 -0.00013 -0.00016 -0.00007 0.00006 -0.00010 0.00003 0.00009 -0.00006 0.00011 -0.00003 0.00004 0.00011 -0.00009 -0.00003 -0.00007 -0.00010 0.00008 0.00004 0.00041 0.00032 0.00038 0.00043 0.00034 0.00039 0.00040 0.00032 0.00037 -0.00040 -0.00037 -0.00038 -0.00041 -0.00038 -0.00039 -0.00042 -0.00039 -0.00040 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 -0.00002 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="139">0.00001 -0.00011 0.00002 0.00009 0.00003 0.00010 -0.00006 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00031 0.00024 0.00006 -0.00009 0.00019 -0.00009 0.00009 -0.00007 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00023 0.00000 0.00004 0.00012 0.00011 -0.00006 0.00000 0.00006 -0.00011 -0.00003 0.00016 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00014 -0.00021 -0.00006 0.00009 0.00003 0.00002 0.00003 0.00013 -0.00013 0.00005 -0.00004 -0.00005 0.00025 0.00003 0.00011 0.00250 0.00247 0.00250 0.00050 0.00071 0.00076 0.00097 0.00079 0.00100 0.00048 0.00051 0.00046 -0.00005 -0.00005 -0.00018 0.00013 0.00011 -0.00008 -0.00010 -0.00015 -0.00025 0.00006 -0.00003 0.00007 0.00013 0.00009 0.00015 -0.00003 -0.00006 0.00006 0.00004 0.00069 0.00075 0.00060 0.00075 0.00081 0.00066 0.00066 0.00072 0.00057 -0.00083 -0.00066 -0.00072 -0.00089 -0.00072 -0.00078 -0.00085 -0.00068 -0.00075 -0.00004 -0.00004 -0.00009 -0.00010 0.00002 0.00002 0.00004 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="139">3.44020 3.25580 3.31217 3.01826 3.47994 2.82488 2.82264 2.67109 2.67136 2.66822 2.07013 2.66722 2.06741 2.89059 2.08470 2.09228 2.89479 2.08443 2.09049 2.66228 2.06603 2.66457 2.06617 2.09146 2.08378 2.08568 2.09087 2.08766 2.08557 1.74552 2.07511 1.75038 1.96297 1.89046 2.00948 2.08103 2.05450 2.05529 2.11699 2.11085 2.09009 2.09095 2.10212 2.08848 2.10002 2.09465 1.92311 1.81898 1.91491 1.95374 1.95349 1.89466 1.94762 1.80568 1.90255 1.94687 1.94436 1.91153 2.07066 2.10879 2.10373 2.07216 2.10809 2.10293 2.07499 2.07408 2.13411 1.91824 1.92776 1.92924 1.90212 1.88919 1.89656 1.91680 1.94290 1.93375 1.88144 1.89142 1.89601 -1.15681 0.98529 -3.09198 2.59202 0.37271 -1.86822 -2.32948 0.82346 2.13415 -0.99609 -0.08016 3.07279 1.79728 -2.38705 -0.36115 1.50962 -2.67821 -0.64526 -3.12448 0.02569 0.00580 -3.12722 3.12554 -0.02579 -0.00434 3.12752 -0.00188 -3.13956 3.13108 -0.00660 -0.00098 3.13841 -3.13287 0.00652 3.08497 -1.09885 1.00070 1.06939 -3.11443 -1.01488 -1.06236 1.03700 3.13656 3.03001 -1.17086 0.94106 1.01985 3.10217 -1.06909 -1.12220 0.96012 3.07204 3.14055 -0.00352 -0.00494 3.13417 -3.13911 0.00496 0.00468 -3.13443</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">0.000069 0.000008 0.006674 0.001931</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">-8.941159e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 2 3 4 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 3 4 5 6 9 10 7 8 11 16 12 17 14 18 19 15 20 21 13 22 13 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8205 1.723 1.7527 1.5971 1.8415 1.4948 1.4937 1.4135 1.4136 1.412 1.0955 1.4114 1.094 1.5296 1.1032 1.1072 1.5318 1.103 1.1062 1.4088 1.0933 1.41 1.0934 1.1068 1.1027 1.1037 1.1064 1.1047 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">3 3 3 4 4 5 2 2 2 2 7 6 6 11 6 6 12 3 3 3 14 14 18 4 4 4 15 15 20 7 7 13 8 8 13 1 1 11 9 9 9 24 24 25 10 10 10 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">4 5 6 5 6 6 9 10 7 8 8 11 16 16 12 17 17 14 18 19 18 19 19 15 20 21 20 21 21 13 22 22 13 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">100.0284 118.8817 100.2858 112.4755 108.3042 115.1402 119.2292 117.7184 117.7586 121.295 120.9433 119.7529 119.804 120.4413 119.6608 120.3216 120.0153 110.199 104.2198 109.7141 111.9342 111.9201 108.5597 111.5902 103.454 109.0142 111.5495 111.3947 109.5287 118.6402 120.8254 120.534 118.7259 120.785 120.489 118.8872 118.8369 122.2758 109.899 110.4647 110.5412 108.9783 108.2411 108.6636 109.8227 111.3122 110.8031 107.7961 108.3724 108.6362</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 8 8 2 2 7 7 6 6 16 16 6 6 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 7 7 22 22 8 8 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">3 3 3 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">9 9 9 10 10 10 7 8 7 8 7 8 14 18 19 15 20 21 11 16 11 16 12 17 12 17 13 22 13 22 13 23 13 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 12 1 12 1 11 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-66.2945 56.4512 -177.1637 148.3683 21.2132 -107.1843 -133.4984 47.1401 122.2345 -57.1271 -4.6381 176.0003 102.9493 -136.7969 -20.7185 86.4976 -153.4471 -36.9605 -179.0268 1.4655 0.3371 -179.1705 179.089 -1.4632 -0.2523 179.1955 -0.1119 -179.8911 179.3926 -0.3866 -0.0541 179.821 -179.5036 0.3715 176.7164 -63.0027 57.3017 61.2286 -178.4905 -58.1861 -60.9064 59.3746 179.6789 173.654 -67.0475 53.9604 58.4842 177.7827 -61.2094 -64.2486 55.0499 176.0579 179.9423 -0.1992 -0.2778 179.5806 -179.8587 0.2828 0.2658</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.565945"
                                 y3="2.068486"
                                 z3="-0.619663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-1.033524"
                                 y3="-0.624216"
                                 z3="0.454481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.715023"
                                 y3="-2.194234"
                                 z3="0.063934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.003229"
                                 y3="-0.188024"
                                 z3="-0.823791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.645079"
                                 y3="-0.379613"
                                 z3="1.785371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.591239"
                                 y3="0.14905"
                                 z3="0.120945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.224343"
                                 y3="0.819882"
                                 z3="1.167095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.162746"
                                 y3="0.05311"
                                 z3="-1.14692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.748167"
                                 y3="-3.154521"
                                 z3="0.424243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.961479"
                                 y3="0.868086"
                                 z3="-0.556872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.467547"
                                 y3="1.423082"
                                 z3="0.940899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.40648"
                                 y3="0.652084"
                                 z3="-1.384424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.032384"
                                 y3="1.325486"
                                 z3="-0.333034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.804024"
                                 y3="-3.222008"
                                 z3="-0.66367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.290208"
                                 y3="2.230884"
                                 z3="-0.585672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.771481"
                                 y3="0.887125"
                                 z3="2.163729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.662985"
                                 y3="-0.479576"
                                 z3="-1.962494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.152453"
                                 y3="-4.089092"
                                 z3="0.483449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.170591"
                                 y3="-2.92576"
                                 z3="1.422582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.661676"
                                 y3="0.734618"
                                 z3="-1.407024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.494288"
                                 y3="0.678489"
                                 z3="0.396705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.983797"
                                 y3="1.953336"
                                 z3="1.740117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.876339"
                                 y3="0.591531"
                                 z3="-2.36508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.460835"
                                 y3="-4.088611"
                                 z3="-0.528812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.43852"
                                 y3="-2.325378"
                                 z3="-0.693374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.339303"
                                 y3="-3.302264"
                                 z3="-1.657131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.019875"
                                 y3="3.025585"
                                 z3="-0.784712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.798785"
                                 y3="2.482694"
                                 z3="0.363082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.528424"
                                 y3="2.283268"
                                 z3="-1.376056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 Cl 1 O 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.53196099999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14ClO3P/c1-3-13-15(12,14-4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29ClP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s4;s7;s8;s1s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9101141 0.2444200 0.2238769</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                            delimiter="|"
                            dictRef="x:label"
                            size="194">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">0.74381 1.22404 0.97436 1.00999 1.08775 0.92563 1.78711 1.79878 1.80304 0.22814 0.22766 0.22693 0.72947 0.87284 0.93130 0.61257 0.87870 0.93998 0.74221 1.22736 0.95335 1.02640 1.04157 0.16165 1.83302 1.83004 1.83250 0.16392 0.16535 0.16483 0.61477 0.56818 0.58697 0.31891 0.30757 0.16136 1.13233 0.85942 0.93235 0.94668 1.16303 1.01003 1.27690 0.42147 0.25906 0.50447 1.13232 0.85944 0.92947 0.94836 1.12987 1.16851 1.15387 0.35058 0.38703 0.43937 1.13250 0.85918 0.94999 1.00602 1.17142 1.17639 1.05737 0.44923 0.47172 0.35382 1.17427 0.81399 0.73614 0.58527 0.88003 0.84716 0.92540 0.02361 0.17952 -0.02966 1.17438 0.81401 0.75465 0.54691 0.88595 0.79200 0.94166 0.04856 0.14476 0.20318 1.17438 0.81400 0.75681 0.53174 0.88879 0.80322 0.92721 0.02704 0.19364 0.10656 1.17441 0.81422 0.74891 0.59616 0.82573 0.82364 0.93833 0.09407 0.12058 0.12379 1.17440 0.81426 0.74863 0.59225 0.81855 0.78822 0.98289 0.10513 0.04183 0.21197 1.17435 0.81406 0.75362 0.50372 0.89515 0.82477 0.91001 0.06636 0.20745 0.04345 1.17436 0.81405 0.75347 0.50450 0.89254 0.81052 0.92665 0.05467 0.13843 0.13219 1.17441 0.81396 0.75881 0.60267 0.80094 0.83304 0.95538 0.00498 0.16855 0.02578 1.17421 0.81438 0.72915 0.66402 0.90213 0.93368 0.89585 0.16800 0.21010 0.16004 1.17420 0.81436 0.72776 0.67418 0.91889 0.87948 0.93572 0.20659 0.12328 0.22412 0.50985 0.20780 0.51210 0.21372 0.51322 0.26502 0.51090 0.25381 0.51402 0.26720 0.50986 0.24443 0.51320 0.22236 0.51331 0.22220 0.51153 0.27569 0.51147 0.24391 0.50905 0.25773 0.51086 0.26439 0.51205 0.24803 0.50868 0.25325</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1057 0.3440 -1.5008</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8956</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.2275 -97.7716 -104.0585</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3881 4.7756 1.3526</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8750 3.5809 -2.7059 0.3881 4.7756 1.3526</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-94.3433 -47.6791 11.9051 -44.6001 -13.6509 1.9253 11.2899 -0.6444 18.9766 10.6953</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3941.2483 -1826.8355 -595.4116 -785.5271 131.6788 -703.1627 55.5652 105.8728 83.9165 -935.7008 -742.4743 -411.0832 30.9257 43.1285 -239.1812</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.788241"
                                 y3="1.929733"
                                 z3="-0.794237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-1.000356"
                                 y3="-0.53703"
                                 z3="0.622787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.782014"
                                 y3="-2.194471"
                                 z3="0.205912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.130716"
                                 y3="-0.054383"
                                 z3="-0.626749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.51842"
                                 y3="-0.172096"
                                 z3="2.088842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.659898"
                                 y3="0.132193"
                                 z3="0.190609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.290948"
                                 y3="0.982689"
                                 z3="1.126748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.279889"
                                 y3="-0.180543"
                                 z3="-1.040698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.9339"
                                 y3="-3.13805"
                                 z3="0.33736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.125172"
                                 y3="1.008442"
                                 z3="-0.29115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.555521"
                                 y3="1.536011"
                                 z3="0.829585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.544767"
                                 y3="0.366983"
                                 z3="-1.344752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.158533"
                                 y3="1.218752"
                                 z3="-0.4035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.535937"
                                 y3="-3.431385"
                                 z3="-1.037875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.553461"
                                 y3="2.409923"
                                 z3="-0.526694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.799659"
                                 y3="1.20171"
                                 z3="2.081057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.788154"
                                 y3="-0.850453"
                                 z3="-1.752248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.494328"
                                 y3="-4.040112"
                                 z3="0.795683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.683352"
                                 y3="-2.717566"
                                 z3="1.035492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.967757"
                                 y3="0.795188"
                                 z3="-0.970303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.452918"
                                 y3="0.877267"
                                 z3="0.757242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.060223"
                                 y3="2.194522"
                                 z3="1.54158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.042277"
                                 y3="0.135106"
                                 z3="-2.29036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.349727"
                                 y3="-4.17534"
                                 z3="-0.941932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.943705"
                                 y3="-2.509491"
                                 z3="-1.48482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.769206"
                                 y3="-3.843633"
                                 z3="-1.716336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.345895"
                                 y3="3.167992"
                                 z3="-0.379698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.735937"
                                 y3="2.63434"
                                 z3="0.181653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.165507"
                                 y3="2.507204"
                                 z3="-1.555295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 Cl 1 O 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.53196099999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14ClO3P/c1-3-13-15(12,14-4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29ClP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s4;s7;s8;s1s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.449863 0.000000 7.002649 1.722954 0.000000 7.199773 1.752713 2.663138 0.000000 7.245950 1.597148 2.859671 2.786251 0.000000 4.609152 1.841489 2.737281 2.913832 2.905331 0.000000 4.100992 2.795281 3.903775 3.982218 3.186173 1.413479 0.000000 4.101529 2.844957 3.140285 3.437950 4.198168 1.413616 2.459889 0.000000 8.494122 2.778179 1.494811 3.236858 3.469466 4.176579 5.291812 4.579774 0.000000 7.982729 2.781835 3.999514 1.493709 3.104784 3.914928 4.638234 4.623859 4.359765 0.000000 2.788701 4.121229 5.044265 5.158593 4.593512 2.443846 1.411955 2.841083 6.499541 5.814177 0.000000 2.788983 4.154076 4.475833 4.749024 5.346930 2.442375 2.838921 1.411436 5.930702 5.802565 2.468701 0.000000 1.820472 4.629513 5.248751 5.444893 5.479061 2.788682 2.425955 2.427622 6.742660 6.288226 1.408820 1.410026 0.000000 9.079896 3.673295 2.480566 3.425984 4.629758 4.941823 6.230143 5.012834 1.529629 4.540579 7.354275 6.351010 7.379240 0.000000 7.362252 3.523915 4.987503 2.502305 3.818267 4.003531 4.421578 4.655029 5.648934 1.531823 5.357697 5.552906 5.836175 5.863658 0.000000 4.970525 2.896519 4.189500 4.182952 2.694605 2.176510 1.095464 3.447695 5.417227 4.590100 2.181970 3.934253 3.426018 6.505344 4.416284 0.000000 4.964667 2.989614 2.847140 3.228045 4.531492 2.180994 3.449903 1.094023 4.124214 4.572134 3.935055 2.175751 3.423365 4.268620 4.826844 4.348073 0.000000 8.811218 3.541961 2.064367 4.279526 4.078527 4.734441 5.752903 5.095571 1.103177 5.415603 6.891703 6.349665 7.123398 2.194865 6.668838 5.864407 4.677136 0.000000 8.987213 2.785236 2.139373 3.187632 2.990991 4.473508 5.430955 5.143377 1.107191 3.979739 6.751378 6.520217 7.189778 2.197753 5.361757 5.346522 4.827935 1.794551 0.000000 8.830951 3.621908 4.524435 2.052930 4.036491 4.816895 5.664518 5.338052 4.617025 1.103031 6.807465 6.537320 7.161332 4.463025 2.191893 5.674885 5.092962 5.711102 4.244096 0.000000 8.451714 2.834321 4.107709 2.128761 2.572277 4.217994 4.759403 5.172139 4.313524 1.106232 6.044876 6.375814 6.721251 4.756867 2.192384 4.465665 5.221997 5.293220 3.686799 1.804497 0.000000 2.917567 4.979342 5.984150 6.058471 5.183082 3.440913 2.184252 3.934295 7.404575 6.559328 1.093296 3.454925 2.178331 8.343944 5.986452 2.527224 5.028267 7.756994 7.574522 7.593431 6.691140 0.000000 2.916755 5.028029 5.126745 5.437221 6.330224 3.439615 3.932198 2.183416 6.510054 6.541940 3.454493 1.093370 2.179001 6.738327 6.292663 5.027551 2.518326 6.894701 7.209845 7.163717 7.212922 4.350319 0.000000 10.174490 4.604910 3.440136 4.309016 5.344646 5.992878 7.240205 6.115677 2.171894 5.229296 8.404151 7.452518 8.470158 1.106765 6.646214 7.434282 5.369687 2.545604 2.545460 5.008884 5.331668 9.371789 7.826616 0.000000 8.942404 3.479830 2.762376 2.724847 4.501767 4.771950 6.078478 4.843551 2.176036 3.719359 7.208609 6.198149 7.232313 1.102689 5.027020 6.364061 4.092761 3.105509 2.542253 3.497759 4.093442 8.205728 6.593540 1.798509 0.000000 8.785336 4.122651 2.718330 3.959331 5.293623 5.034300 6.382872 4.813698 2.177760 5.235688 7.357006 6.039679 7.185672 1.103691 6.413834 6.817239 3.937068 2.534640 3.110666 5.187374 5.589309 8.390274 6.269788 1.791027 1.792479 0.000000 8.238282 4.498190 5.972640 3.452737 4.537570 5.058429 5.342775 5.748694 6.501851 2.172605 6.241189 6.593700 6.790264 6.681392 1.106448 5.206457 5.926394 7.534360 6.089459 2.523039 2.559591 6.758498 7.325146 7.364825 5.798005 7.309954 0.000000 6.634285 3.285311 4.922193 2.835242 3.400113 3.464224 3.575359 4.302664 5.777882 2.190219 4.476914 5.078903 5.128560 6.238611 1.104746 3.476983 4.717499 6.706991 5.501776 3.112958 2.523219 5.004597 5.931978 7.087913 5.540292 6.750378 1.786579 0.000000 7.019067 3.920329 5.207845 2.724910 4.569147 4.083109 4.632989 4.399949 5.958580 2.182958 5.377637 5.177988 5.597512 5.972585 1.103627 4.870275 4.476244 6.988914 5.854789 2.553687 3.108367 6.082488 5.769592 6.814322 5.077183 6.365227 1.792200 1.793790 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7811857 0.2345397 0.2103808</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= 187 187 187 187 188 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8001 NPrTT= 39136 LenC2= 7125 LenP2D= 22428.</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= 194 RedAO= T EigKep= 8.48D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 186 187 187 187 187 MxSgAt= 29 MxSgA2= 29.</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">-1414.96187549018</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.94582612180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016049368379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.25555935584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309733234039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1413.87422937130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.381329984536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.32860829551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.454378924212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.45070578871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122097493200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.45142261902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000716830302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.45187891406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000456295049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.45191667626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037762191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.45192229223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005615972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.45200280475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080512526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.45200264696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000157789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.45200305938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000412414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.45200325635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.45200329835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.45200329930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.45200329960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.45200329964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.45200329963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-1415.45200330</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">1.411341782671e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.880814642040e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.783043724607e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   939524096 MDV=   760492183</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492183 LenY=   760454106</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.35013748e-01 1.35340905e-01 -5.90454904e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 15 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038932573 0.018818975 -0.007292934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070660409 0.004068213 -0.069789433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015717479 -0.018920776 -0.005963283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010939208 -0.002279895 -0.023177985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047734333 0.020937583 0.107619847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014953642 -0.007452088 0.007100706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002311124 0.005660650 0.012819272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002015223 -0.003229748 -0.014182827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003293377 -0.024954413 0.000606270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020418548 0.006031384 -0.014273692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001100529 0.001418648 0.006072446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002955539 -0.003724965 -0.005874611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016463556 -0.007611204 0.004050547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008144373 -0.000461477 -0.006328740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001016820 0.009515177 0.001138375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002012836 -0.001699960 -0.001863474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001504011 -0.000158273 0.001750392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008411983 -0.000601880 0.001849314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000416749 0.000400523 -0.000659952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001785043 0.005935252 0.004990568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000910882 0.001017037 -0.001433979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001977115 0.001620318 0.001661973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001826215 0.000205022 -0.002501527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003140867 -0.006146412 0.002446278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000736464 0.002780990 0.002121440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003146436 -0.001625547 -0.001293818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004971456 0.003412327 -0.000467363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002212360 -0.001270441 0.004835540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000835626 -0.001685020 -0.003959351</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.107619847</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018701612</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">-1415.48247152091</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48250019804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028677129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48249923476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000963279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48250042488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001190121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48250047672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48250049961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48250050054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48250050066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48250050068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1415.48250050</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">1.410086381161e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.797291089410e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.742146798512e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   939524096 MDV=   760492183</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492183 LenY=   760454106</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="194">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.410086381161D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2988.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 23:28:48 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl P 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.002079 1.300050 -0.505740 -0.498823 -0.627625 -0.135733 -0.306055 -0.223389 -0.259859 -0.278143 -0.192941 -0.201388 -0.138519 -0.651549 -0.678582 0.282348 0.274179 0.221765 0.235290 0.218779 0.245717 0.264444 0.264491 0.212784 0.244623 0.233215 0.224752 0.239922 0.238067</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="|"
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">0.74384 1.22402 0.97465 1.01033 1.08935 0.92838 1.78577 1.79943 1.80227 0.22868 0.22785 0.22736 0.70667 0.87795 0.91712 0.63905 0.90987 0.94928 0.74227 1.22727 0.95460 1.02581 1.04748 0.24597 1.83126 1.82787 1.83021 0.16452 0.16607 0.16477 0.58729 0.53341 0.57044 0.32186 0.31788 0.17561 1.13245 0.85935 0.93910 0.95723 1.12653 0.98782 1.28165 0.41059 0.29969 0.52438 1.13247 0.85936 0.93985 0.95265 1.09571 1.15809 1.13407 0.35943 0.40976 0.46246 1.13271 0.85906 0.96322 1.01228 1.18033 1.15682 0.97694 0.48336 0.48957 0.36902 1.17433 0.81404 0.73711 0.61327 0.86242 0.85313 0.90724 0.01993 0.17479 0.01476 1.17441 0.81403 0.75645 0.55209 0.88207 0.80125 0.91946 0.04921 0.13281 0.20587 1.17441 0.81402 0.75811 0.54310 0.88288 0.82335 0.89606 0.02965 0.19637 0.10371 1.17447 0.81424 0.75134 0.59968 0.79759 0.83494 0.93127 0.11029 0.10914 0.10375 1.17446 0.81426 0.74972 0.60262 0.80642 0.78596 0.97466 0.11175 0.05014 0.18839 1.17438 0.81409 0.75465 0.51574 0.88865 0.83860 0.88897 0.05601 0.20846 0.05129 1.17438 0.81409 0.75466 0.51557 0.88831 0.81704 0.91037 0.05451 0.11433 0.15178 1.17454 0.81397 0.75537 0.63836 0.76534 0.83571 0.92294 0.01484 0.14587 0.02914 1.17424 0.81441 0.72913 0.66980 0.91474 0.93233 0.86951 0.19847 0.21900 0.12476 1.17424 0.81440 0.72872 0.67110 0.91603 0.86879 0.93049 0.20766 0.11356 0.22218 0.50857 0.20159 0.51144 0.21595 0.51526 0.25595 0.51387 0.26595 0.51537 0.26369 0.51004 0.24732 0.51033 0.22505 0.51045 0.22584 0.50691 0.28585 0.50707 0.24166 0.50901 0.26483 0.50677 0.27844 0.50948 0.26008 0.50826 0.26165</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl P 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.041844 1.265397 -0.518783 -0.503845 -0.623314 -0.171013 -0.287637 -0.221664 -0.226701 -0.258376 -0.190845 -0.195043 -0.096076 -0.646393 -0.647175 0.289835 0.272610 0.228796 0.220187 0.220943 0.242641 0.264613 0.263705 0.207234 0.251270 0.226161 0.214790 0.230446 0.230083</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">-5.86134749e-01 -8.61493868e-03 -7.62904282e-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">-1.4898 -0.0219 -1.9391</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4454</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.4363 -95.9661 -107.3696</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6356 4.5175 3.6583</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1544 5.6246 -5.7789 0.6356 4.5175 3.6583</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-124.6147 -47.3459 -3.0445 -52.0943 -16.4024 3.5375 7.5860 -3.8003 16.8487 14.3549</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4255.0688 -1871.5882 -685.5415 -741.8792 184.9298 -629.6968 24.9061 174.2355 42.5254 -975.8596 -808.8650 -426.0413 28.2612 67.0130 -225.3586</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">-1415.4825005</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.448E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.563E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.1147737,4.1817162,-4.2964898,0.4725552,3.3586569,2.7198474</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14Cl1O3P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5861347 -0.0086149 -0.7629043</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.78824073"
                        y3="1.92973284"
                        z3="-0.79423729">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004631 0.000008920 0.000014879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000040789 -0.000045475 -0.000056733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000868 0.000042683 -0.000021468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000032384 0.000000296 0.000006248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000037431 0.000014676 0.000057096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004446 -0.000001028 0.000014177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011265 0.000003143 0.000001489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000046 0.000009224 -0.000000980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015165 -0.000011244 0.000000427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000023765 -0.000018014 -0.000022698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001475 0.000006946 0.000007627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003828 0.000004450 0.000008370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011899 0.000003578 0.000018040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000989 -0.000013827 -0.000016425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002110 0.000016048 0.000011284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007712 -0.000001860 0.000006306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006811 0.000000226 0.000004698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005092 0.000002372 -0.000003882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001926 -0.000009069 -0.000002831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004885 0.000000805 -0.000002468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002745 -0.000014051 -0.000004799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007587 -0.000000666 0.000014312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005640 0.000005553 0.000011131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008009 0.000002875 -0.000012918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000016208 0.000003464 -0.000007027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008301 -0.000000912 -0.000005593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001471 -0.000004049 -0.000013073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006265 0.000001600 -0.000001108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003874 -0.000006662 -0.000004080</array>
                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a2"
                        x3="-1.00035584"
                        y3="-0.53702972"
                        z3="0.62278735"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.78201393"
                        y3="-2.19447135"
                        z3="0.20591243"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.13071621"
                        y3="-0.05438295"
                        z3="-0.6267491"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.51841956"
                        y3="-0.17209639"
                        z3="2.08884156"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.65989828"
                        y3="0.13219253"
                        z3="0.1906093"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.29094825"
                        y3="0.98268863"
                        z3="1.12674833"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.27988921"
                        y3="-0.18054339"
                        z3="-1.04069752"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.93390012"
                        y3="-3.13805018"
                        z3="0.33736008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.12517169"
                        y3="1.00844204"
                        z3="-0.29115021"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.55552145"
                        y3="1.53601056"
                        z3="0.82958476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54476742"
                        y3="0.36698289"
                        z3="-1.34475235"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.15853256"
                        y3="1.21875182"
                        z3="-0.40349985"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.53593664"
                        y3="-3.4313846"
                        z3="-1.03787516"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.55346137"
                        y3="2.40992315"
                        z3="-0.52669372"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.79965919"
                        y3="1.20171024"
                        z3="2.08105724"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.7881537"
                        y3="-0.85045299"
                        z3="-1.75224794"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.4943279"
                        y3="-4.04011209"
                        z3="0.79568288"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.68335175"
                        y3="-2.71756613"
                        z3="1.035492"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.96775746"
                        y3="0.79518798"
                        z3="-0.97030348"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.45291847"
                        y3="0.87726729"
                        z3="0.75724166"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.06022294"
                        y3="2.19452157"
                        z3="1.54157959"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.04227744"
                        y3="0.1351059"
                        z3="-2.29036023"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.34972691"
                        y3="-4.17534021"
                        z3="-0.94193216"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.94370492"
                        y3="-2.50949114"
                        z3="-1.48481985"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.76920585"
                        y3="-3.84363282"
                        z3="-1.71633572"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.34589493"
                        y3="3.16799153"
                        z3="-0.37969819"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.73593713"
                        y3="2.6343403"
                        z3="0.18165337"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.16550748"
                        y3="2.50720371"
                        z3="-1.5552948"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.53196099999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14ClO3P/c1-3-13-15(12,14-4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29ClP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s4;s7;s8;s1s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200625</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14ClO3P)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.78824"
                        y3="1.92973"
                        z3="-0.79424"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-1.00036"
                        y3="-0.53703"
                        z3="0.62279"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.78201"
                        y3="-2.19447"
                        z3="0.20591"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.13072"
                        y3="-0.05438"
                        z3="-0.62675"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.51842"
                        y3="-0.1721"
                        z3="2.08884"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.6599"
                        y3="0.13219"
                        z3="0.19061"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.29095"
                        y3="0.98269"
                        z3="1.12675"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.27989"
                        y3="-0.18054"
                        z3="-1.0407"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9339"
                        y3="-3.13805"
                        z3="0.33736"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.12517"
                        y3="1.00844"
                        z3="-0.29115"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.55552"
                        y3="1.53601"
                        z3="0.82959"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54477"
                        y3="0.36698"
                        z3="-1.34475"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.15853"
                        y3="1.21875"
                        z3="-0.4035"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.53594"
                        y3="-3.43139"
                        z3="-1.03788"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.55346"
                        y3="2.40992"
                        z3="-0.52669"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.79966"
                        y3="1.20171"
                        z3="2.08106"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.78815"
                        y3="-0.85045"
                        z3="-1.75225"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.49433"
                        y3="-4.04011"
                        z3="0.79568"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.68335"
                        y3="-2.71757"
                        z3="1.03549"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.96776"
                        y3="0.79519"
                        z3="-0.9703"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.45292"
                        y3="0.87727"
                        z3="0.75724"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.06022"
                        y3="2.19452"
                        z3="1.54158"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.04228"
                        y3="0.13511"
                        z3="-2.29036"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.34973"
                        y3="-4.17534"
                        z3="-0.94193"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.94371"
                        y3="-2.50949"
                        z3="-1.48482"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.76921"
                        y3="-3.84363"
                        z3="-1.71634"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.3459"
                        y3="3.16799"
                        z3="-0.3797"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.73594"
                        y3="2.63434"
                        z3="0.18165"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.16551"
                        y3="2.5072"
                        z3="-1.5553"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 Cl 1 O 3 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.53196099999985</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/C10H14ClO3P/c1-3-13-15(12,14-4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29ClP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s4;s7;s8;s1s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/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-3128.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=000200625-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200625</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 31 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 30.9737634 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000365 0.000071 0.096981 0.031945</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">-1.479629e-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">1229.5753874609</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.788241"
                                 y3="1.929733"
                                 z3="-0.794237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-1.000356"
                                 y3="-0.53703"
                                 z3="0.622787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.782014"
                                 y3="-2.194471"
                                 z3="0.205912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.130716"
                                 y3="-0.054383"
                                 z3="-0.626749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.51842"
                                 y3="-0.172096"
                                 z3="2.088842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.659898"
                                 y3="0.132193"
                                 z3="0.190609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.290948"
                                 y3="0.982689"
                                 z3="1.126748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.279889"
                                 y3="-0.180543"
                                 z3="-1.040698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.9339"
                                 y3="-3.13805"
                                 z3="0.33736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.125172"
                                 y3="1.008442"
                                 z3="-0.29115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.555521"
                                 y3="1.536011"
                                 z3="0.829585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.544767"
                                 y3="0.366983"
                                 z3="-1.344752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.158533"
                                 y3="1.218752"
                                 z3="-0.4035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.535937"
                                 y3="-3.431385"
                                 z3="-1.037875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.553461"
                                 y3="2.409923"
                                 z3="-0.526694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.799659"
                                 y3="1.20171"
                                 z3="2.081057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.788154"
                                 y3="-0.850453"
                                 z3="-1.752248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.494328"
                                 y3="-4.040112"
                                 z3="0.795683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.683352"
                                 y3="-2.717566"
                                 z3="1.035492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.967757"
                                 y3="0.795188"
                                 z3="-0.970303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.452918"
                                 y3="0.877267"
                                 z3="0.757242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.060223"
                                 y3="2.194522"
                                 z3="1.54158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.042277"
                                 y3="0.135106"
                                 z3="-2.29036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.349727"
                                 y3="-4.17534"
                                 z3="-0.941932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.943705"
                                 y3="-2.509491"
                                 z3="-1.48482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.769206"
                                 y3="-3.843633"
                                 z3="-1.716336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.345895"
                                 y3="3.167992"
                                 z3="-0.379698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.735937"
                                 y3="2.63434"
                                 z3="0.181653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.165507"
                                 y3="2.507204"
                                 z3="-1.555295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 Cl 1 O 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.53196099999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14ClO3P/c1-3-13-15(12,14-4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29ClP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s4;s7;s8;s1s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.449863 0.000000 7.002649 1.722953 0.000000 7.199773 1.752713 2.663137 0.000000 7.245951 1.597149 2.859671 2.786251 0.000000 4.609153 1.841489 2.737281 2.913831 2.905331 0.000000 4.100992 2.795281 3.903775 3.982217 3.186174 1.413479 0.000000 4.101529 2.844957 3.140284 3.437949 4.198169 1.413616 2.459889 0.000000 8.494122 2.778179 1.494811 3.236857 3.469466 4.176579 5.291811 4.579774 0.000000 7.982730 2.781835 3.999514 1.493709 3.104784 3.914928 4.638234 4.623859 4.359765 0.000000 2.788701 4.121229 5.044264 5.158593 4.593512 2.443846 1.411955 2.841083 6.499541 5.814177 0.000000 2.788984 4.154076 4.475833 4.749023 5.346930 2.442374 2.838920 1.411435 5.930701 5.802565 2.468701 0.000000 1.820472 4.629513 5.248751 5.444894 5.479062 2.788683 2.425955 2.427623 6.742661 6.288227 1.408821 1.410026 0.000000 9.079897 3.673295 2.480566 3.425985 4.629759 4.941824 6.230144 5.012835 1.529629 4.540579 7.354276 6.351010 7.379241 0.000000 7.362252 3.523915 4.987502 2.502305 3.818267 4.003530 4.421578 4.655028 5.648933 1.531824 5.357697 5.552905 5.836175 5.863659 0.000000 4.970525 2.896519 4.189499 4.182951 2.694605 2.176509 1.095464 3.447695 5.417226 4.590100 2.181969 3.934252 3.426018 6.505344 4.416283 0.000000 4.964667 2.989614 2.847139 3.228045 4.531492 2.180994 3.449903 1.094023 4.124214 4.572135 3.935055 2.175751 3.423365 4.268620 4.826844 4.348072 0.000000 8.811218 3.541961 2.064367 4.279525 4.078528 4.734441 5.752903 5.095571 1.103177 5.415603 6.891703 6.349664 7.123398 2.194865 6.668838 5.864406 4.677136 0.000000 8.987213 2.785236 2.139373 3.187632 2.990992 4.473508 5.430955 5.143377 1.107192 3.979739 6.751378 6.520217 7.189779 2.197753 5.361757 5.346522 4.827935 1.794551 0.000000 8.830951 3.621907 4.524434 2.052930 4.036491 4.816894 5.664517 5.338052 4.617025 1.103030 6.807464 6.537319 7.161332 4.463025 2.191892 5.674884 5.092962 5.711102 4.244096 0.000000 8.451714 2.834321 4.107708 2.128760 2.572276 4.217993 4.759403 5.172138 4.313524 1.106232 6.044875 6.375813 6.721251 4.756867 2.192384 4.465665 5.221997 5.293219 3.686798 1.804497 0.000000 2.917568 4.979343 5.984150 6.058471 5.183083 3.440913 2.184252 3.934296 7.404575 6.559329 1.093297 3.454925 2.178332 8.343945 5.986452 2.527224 5.028267 7.756994 7.574522 7.593431 6.691140 0.000000 2.916755 5.028029 5.126744 5.437220 6.330224 3.439614 3.932198 2.183415 6.510054 6.541940 3.454493 1.093370 2.179001 6.738327 6.292662 5.027551 2.518325 6.894700 7.209844 7.163717 7.212922 4.350320 0.000000 10.174490 4.604909 3.440136 4.309016 5.344646 5.992878 7.240205 6.115677 2.171894 5.229296 8.404151 7.452518 8.470159 1.106765 6.646213 7.434281 5.369688 2.545604 2.545460 5.008884 5.331667 9.371789 7.826616 0.000000 8.942405 3.479830 2.762376 2.724847 4.501768 4.771950 6.078478 4.843551 2.176036 3.719359 7.208609 6.198149 7.232313 1.102689 5.027020 6.364060 4.092761 3.105509 2.542253 3.497758 4.093442 8.205729 6.593540 1.798509 0.000000 8.785336 4.122651 2.718331 3.959331 5.293624 5.034300 6.382872 4.813699 2.177760 5.235688 7.357007 6.039679 7.185673 1.103691 6.413834 6.817239 3.937068 2.534640 3.110667 5.187374 5.589309 8.390275 6.269788 1.791027 1.792479 0.000000 8.238282 4.498190 5.972640 3.452737 4.537570 5.058429 5.342775 5.748694 6.501851 2.172606 6.241189 6.593700 6.790264 6.681392 1.106448 5.206457 5.926395 7.534360 6.089460 2.523039 2.559591 6.758498 7.325146 7.364825 5.798005 7.309954 0.000000 6.634285 3.285311 4.922192 2.835242 3.400113 3.464224 3.575358 4.302664 5.777882 2.190219 4.476913 5.078902 5.128560 6.238611 1.104746 3.476983 4.717498 6.706990 5.501776 3.112957 2.523219 5.004597 5.931977 7.087912 5.540292 6.750378 1.786579 0.000000 7.019066 3.920329 5.207845 2.724910 4.569147 4.083108 4.632988 4.399949 5.958580 2.182958 5.377636 5.177988 5.597512 5.972586 1.103627 4.870275 4.476244 6.988914 5.854790 2.553687 3.108368 6.082488 5.769591 6.814322 5.077183 6.365227 1.792201 1.793790 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14ClO3P</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.035038"
                                 y3="-0.329578"
                                 z3="-0.327675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-1.338052"
                                 y3="0.041167"
                                 z3="0.592647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.81933"
                                 y3="-1.594743"
                                 z3="0.346191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.060511"
                                 y3="0.787821"
                                 z3="-0.818934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.75475"
                                 y3="0.771673"
                                 z3="1.950442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.475345"
                                 y3="-0.102899"
                                 z3="0.306439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.339954"
                                 y3="0.518724"
                                 z3="1.235933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.989282"
                                 y3="-0.799064"
                                 z3="-0.811386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.270087"
                                 y3="-1.947612"
                                 z3="0.418634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.526896"
                                 y3="2.201445"
                                 z3="-0.695163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.737488"
                                 y3="0.452299"
                                 z3="1.045928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.385111"
                                 y3="-0.871708"
                                 z3="-1.007683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.234318"
                                 y3="-0.24109"
                                 z3="-0.075297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.838852"
                                 y3="-2.135534"
                                 z3="-0.988831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.395892"
                                 y3="3.194975"
                                 z3="-0.978378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.921944"
                                 y3="1.041736"
                                 z3="2.102978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.311192"
                                 y3="-1.287637"
                                 z3="-1.517345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.292354"
                                 y3="-2.884544"
                                 z3="1.00058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.816228"
                                 y3="-1.168237"
                                 z3="0.984476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.32843"
                                 y3="2.274217"
                                 z3="-1.449433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.95391"
                                 y3="2.353036"
                                 z3="0.31401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.422362"
                                 y3="0.925265"
                                 z3="1.754834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.802608"
                                 y3="-1.40778"
                                 z3="-1.864293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.89705"
                                 y3="-2.454053"
                                 z3="-0.928079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.780269"
                                 y3="-1.192553"
                                 z3="-1.557406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.275037"
                                 y3="-2.912195"
                                 z3="-1.53385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.796807"
                                 y3="4.226152"
                                 z3="-0.991386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.61428"
                                 y3="3.146399"
                                 z3="-0.199156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.930522"
                                 y3="2.990306"
                                 z3="-1.957936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 Cl 1 O 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.53196099999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14ClO3P/c1-3-13-15(12,14-4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29ClP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s4;s7;s8;s1s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7811857 0.2345397 0.2103808</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= 8001 NPrTT= 39136 LenC2= 7125 LenP2D= 22428.</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= 194 RedAO= T EigKep= 8.48D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 187 187 188 189 189 MxSgAt= 29 MxSgA2= 29.</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">-1414.99241647150</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.75853357671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.233882894793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.04652107628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.287987499570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.49273020662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.553790869658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.46978563582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.977055429196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.47999729731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010211661493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48208175397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002084456666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48228985992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208105942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48232877876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038918848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48233300545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004226688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48240075219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067746732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48240030973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000442458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48240099527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000685543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48240112463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48240121327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48240121423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48240121433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48240121436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48240121432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000037</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">-1415.48240121</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">1.410086930234e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.797292265492e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.742147546582e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739574.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134164 IEndB=      134164 NGot=   939524096 MDV=   760491863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760491863 LenY=   760453786</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523608 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=182614078.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 9.32D-15 1.11D-09 XBig12= 3.20D+02 7.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 9.32D-15 1.11D-09 XBig12= 5.94D+01 1.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 9.32D-15 1.11D-09 XBig12= 4.84D-01 1.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 9.32D-15 1.11D-09 XBig12= 4.70D-04 3.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 9.32D-15 1.11D-09 XBig12= 1.15D-07 3.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.32D-15 1.11D-09 XBig12= 1.28D-11 3.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.32D-15 1.11D-09 XBig12= 2.29D-15 4.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 416 with 90 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 151.59 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">209.210 1.461 123.741 -1.793 15.801 121.822</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">333.805 -3.684 205.031 -9.182 60.883 252.849</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">PT1560S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 23:35:26 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-100.71524 -76.49035 -18.78882 -18.78451 -18.74131 -9.98650 -9.95759 -9.95454 -9.94532 -9.94027 -9.93937 -9.93824 -9.93792 -9.89364 -9.88982 -9.19425 -7.02004 -7.00636 -7.00584 -6.46151 -4.67847 -4.67809 -4.67587 -0.95995 -0.92148 -0.87296 -0.82689 -0.77961 -0.70938 -0.70511 -0.68532 -0.68357 -0.60317 -0.58221 -0.56344 -0.55920 -0.52046 -0.48237 -0.45722 -0.44483 -0.43776 -0.42345 -0.41736 -0.40756 -0.40451 -0.38238 -0.37833 -0.37127 -0.36708 -0.34874 -0.34807 -0.34069 -0.33741 -0.32884 -0.32247 -0.30847 -0.29277 -0.28365 -0.28031 -0.25769 -0.25605 -0.25057 -0.23889 -0.23603 -0.23342</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.07906 -0.06670 -0.03437 -0.02454 0.01955 0.03476 0.05786 0.07411 0.08755 0.09533 0.09990 0.10141 0.10883 0.12323 0.12756 0.13364 0.13688 0.15539 0.16142 0.16332 0.16776 0.17567 0.18321 0.18758 0.18964 0.19577 0.19847 0.20038 0.22092 0.23869 0.25300 0.26010 0.26272 0.27839 0.28482 0.28509 0.29163 0.30711 0.31056 0.31843 0.32484 0.32779 0.34409 0.34489 0.34897 0.35817 0.36920 0.38464 0.38531 0.39105 0.39876 0.40744 0.41587 0.42226 0.43977 0.45065 0.48611 0.49838 0.52204 0.55029 0.57271 0.59179 0.60114 0.61515 0.64523 0.66890 0.67873 0.69034 0.71471 0.72430 0.75435 0.76838 0.77792 0.80003 0.81975 0.83192 0.85402 0.86741 0.88420 0.89269 0.89661 0.92394 0.94651 0.96071 0.97251 0.99467 1.00089 1.02227 1.04508 1.07392 1.07606 1.08016 1.08507 1.09559 1.11438 1.12862 1.15495 1.17400 1.20398 1.25080 1.30220 1.34620 1.43205 1.50132 1.57351 1.73296 4.68834 4.75652 4.78288 5.86280 5.89460 5.89791 6.29776 8.79333 22.27832 22.47109 22.47757 22.49555 22.54493 22.60710 22.61313 22.62263 22.66890 22.74911 41.44160 41.49614 41.54748 166.67020 217.69393</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl P 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.041844 1.266731 -0.518881 -0.504228 -0.623641 -0.171375 -0.287896 -0.221517 -0.226858 -0.258244 -0.190855 -0.195026 -0.096050 -0.646238 -0.647115 0.289883 0.272603 0.228797 0.220175 0.220899 0.242547 0.264601 0.263690 0.207225 0.251181 0.226156 0.214793 0.230391 0.230097</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl P O O O C C C C C C C C C C</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
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               <property>
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                            dictRef="cc:polarizability"
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                  </module>
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               <property dictRef="cc:frequencies">
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                               dictRef="g:1716.lowfreq"
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                  <atom elementType="C"
                        id="a6"
                        x3="0.659898"
                        y3="0.132193"
                        z3="0.190609"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.290948"
                        y3="0.982689"
                        z3="1.126748"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.279889"
                        y3="-0.180543"
                        z3="-1.040698"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9339"
                        y3="-3.13805"
                        z3="0.33736"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.125172"
                        y3="1.008442"
                        z3="-0.29115"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.555521"
                        y3="1.536011"
                        z3="0.829585"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.544767"
                        y3="0.366983"
                        z3="-1.344752"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.158533"
                        y3="1.218752"
                        z3="-0.4035"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.535937"
                        y3="-3.431385"
                        z3="-1.037875"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.553461"
                        y3="2.409923"
                        z3="-0.526694"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.799659"
                        y3="1.20171"
                        z3="2.081057"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.788154"
                        y3="-0.850453"
                        z3="-1.752248"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.494328"
                        y3="-4.040112"
                        z3="0.795683"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.683352"
                        y3="-2.717566"
                        z3="1.035492"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.967757"
                        y3="0.795188"
                        z3="-0.970303"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.452918"
                        y3="0.877267"
                        z3="0.757242"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.060223"
                        y3="2.194522"
                        z3="1.54158"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.042277"
                        y3="0.135106"
                        z3="-2.29036"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.349727"
                        y3="-4.17534"
                        z3="-0.941932"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.943705"
                        y3="-2.509491"
                        z3="-1.48482"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.769206"
                        y3="-3.843633"
                        z3="-1.716336"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.345895"
                        y3="3.167992"
                        z3="-0.379698"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.735937"
                        y3="2.63434"
                        z3="0.181653"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.165507"
                        y3="2.507204"
                        z3="-1.555295"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.53196099999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14ClO3P/c1-3-13-15(12,14-4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29ClP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s4;s7;s8;s1s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
