<?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-KIMIK2099</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000155037</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-3.6169"
                        y3="-0.6942"
                        z3="0.0901"/>
                  <atom elementType="P"
                        id="a2"
                        x3="3.6166"
                        y3="-0.6944"
                        z3="-0.0901"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.2115"
                        y3="-1.2641"
                        z3="-1.3589"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.1888"
                        y3="-0.3763"
                        z3="-0.0401"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.2112"
                        y3="-1.2641"
                        z3="1.3590"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.1886"
                        y3="-0.3769"
                        z3="0.0401"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.2037"
                        y3="-1.5126"
                        z3="1.2607"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.2033"
                        y3="-1.5127"
                        z3="-1.2605"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3943"
                        y3="0.9616"
                        z3="0.0348"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.3946"
                        y3="0.9621"
                        z3="-0.0348"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8850"
                        y3="0.9620"
                        z3="0.0720"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8852"
                        y3="0.9621"
                        z3="-0.0722"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.7273"
                        y3="0.9617"
                        z3="-1.1902"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6672"
                        y3="0.9618"
                        z3="-1.2250"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.6669"
                        y3="0.9618"
                        z3="1.2250"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.7276"
                        y3="0.9622"
                        z3="1.1901"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.2381"
                        y3="1.5033"
                        z3="0.9580"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.2806"
                        y3="1.5123"
                        z3="-0.7903"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.2385"
                        y3="1.5032"
                        z3="-0.9583"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.2811"
                        y3="1.5124"
                        z3="0.7902"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.2823"
                        y3="0.9602"
                        z3="-2.1246"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.1755"
                        y3="0.9593"
                        z3="-2.1857"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.1751"
                        y3="0.9594"
                        z3="2.1856"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.2826"
                        y3="0.9610"
                        z3="2.1245"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.4706"
                        y3="-2.1780"
                        z3="-1.6034"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.8295"
                        y3="-1.1189"
                        z3="-0.0306"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.4701"
                        y3="-2.1780"
                        z3="1.6036"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.8291"
                        y3="-1.1196"
                        z3="0.0306"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C 8 H 12 O 6 P 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.02952199999987</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/C8H12O6P2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-4,9-10,12-13H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,11,12,9,10,3,4,7,5,6,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,14.1,15.4,16.4/rA:28P4P4OOOOO1O1C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;s1s9;s2s10;s9;s10s13;s9;s10s15;s11;s11;s12;s12;s13;s14;s15;s16;s3;s4;s5;s6;/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-24201.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=000155037.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000155037</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 2 2 2 2 3 4 5 6 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 4 7 11 5 6 8 12 25 26 27 28 11 13 15 12 14 16 17 18 19 20 14 21 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.609 1.609 1.4869 1.8108 1.609 1.609 1.4867 1.8109 0.9809 0.9808 0.9809 0.9808 1.4912 1.3948 1.3949 1.4911 1.3949 1.3947 1.0967 1.0968 1.0967 1.097 1.3949 1.0868 1.0869 1.3949 1.0867 1.0868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 11 11 13 12 12 14 1 1 1 9 9 17 2 2 2 10 10 19 9 9 14 10 10 13 9 9 16 10 10 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">4 7 11 7 11 11 6 8 12 8 12 12 25 26 27 28 13 15 15 14 16 16 9 17 18 17 18 18 10 19 20 19 20 20 14 21 21 13 22 22 16 23 23 15 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">104.0792 116.3618 102.3053 116.3558 102.3187 113.5137 104.0728 116.3651 102.3114 116.3541 102.3157 113.5152 119.2057 119.1951 119.209 119.1972 119.9973 120.002 120.0006 119.9942 120.0071 119.9987 113.8325 108.2541 108.7222 110.0087 109.9443 105.7475 113.8294 108.2537 108.7174 110.0176 109.9425 105.749 119.9974 120.7233 119.2792 120.002 120.6854 119.3125 119.9979 120.6876 119.3144 120.0034 120.7214 119.2751</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">4 7 11 3 7 11 3 3 3 4 4 4 7 7 7 6 8 12 5 8 12 5 5 5 6 6 6 8 8 8 13 13 13 15 15 15 11 11 15 15 11 11 13 13 14 14 14 16 16 16 12 12 16 16 12 12 14 14 9 9 21 21 9 9 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">25 25 25 26 26 26 9 17 18 9 17 18 9 17 18 27 27 27 28 28 28 10 19 20 10 19 20 10 19 20 1 17 18 1 17 18 14 21 14 21 16 23 16 23 2 19 20 2 19 20 13 22 13 22 15 24 15 24 10 22 10 22 10 24 10 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-75.4399 53.9876 178.3097 75.3942 -54.037 -178.3654 -66.2064 171.1389 56.7121 -173.8134 63.5319 -50.8949 59.9891 -62.6656 -177.0924 -75.4385 53.9837 178.3143 75.3976 -54.0313 -178.3584 -66.2026 171.1337 56.7079 -173.8036 63.5326 -50.8932 60.0023 -62.6615 -177.0873 90.0079 -148.3051 -32.2397 -90.024 31.663 147.7283 179.9775 -0.1146 0.0095 179.9174 -179.9633 0.1745 0.0047 -179.8575 -90.0014 31.6896 147.7609 89.9891 -148.3199 -32.2486 179.9953 0.1388 0.0047 -179.8517 -179.981 -0.0784 0.0095 179.9121 -0.0142 179.8442 -179.9235 -0.0651 -0.0142 -179.9183 179.8499 -0.0542</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8256 NPrTT= 40840 LenC2= 7078 LenP2D= 22391.</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= 200 RedAO= T EigKep= 7.87D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 18 out of a maximum of 150</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="78">0.00119 0.00147 0.00456 0.00700 0.00883 0.01021 0.01611 0.01681 0.02084 0.02152 0.02156 0.02157 0.02157 0.02166 0.02290 0.03294 0.03294 0.04474 0.04625 0.05715 0.05927 0.07083 0.07180 0.08001 0.09235 0.09292 0.10260 0.11411 0.12679 0.12796 0.13918 0.14763 0.14916 0.15998 0.15999 0.16000 0.16000 0.16000 0.16014 0.16583 0.19345 0.20103 0.21387 0.21856 0.22004 0.22053 0.22967 0.24303 0.24936 0.24995 0.25148 0.25281 0.33327 0.33632 0.34032 0.34050 0.34080 0.34313 0.35175 0.35185 0.35188 0.35265 0.36279 0.42168 0.42667 0.46456 0.46483 0.46538 0.47915 0.48264 0.49514 0.49523 0.51191 0.51217 0.51228 0.51248 0.70531 0.81223</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.60397249D-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">0.00289075 0.00000823 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000677 0.00000034 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">3.28972 3.27209 3.01276 3.53854 3.28972 3.27209 3.01276 3.53854 1.87326 1.87167 1.87326 1.87167 2.85897 2.67913 2.67909 2.85897 2.67909 2.67913 2.08368 2.08276 2.08368 2.08276 2.66436 2.07006 2.07113 2.66436 2.07113 2.07006 1.80654 1.97378 1.79315 2.02688 1.71475 2.10560 1.80654 1.97377 1.79314 2.02688 1.71475 2.10561 1.97811 2.01170 1.97810 2.01170 2.10310 2.10444 2.07550 2.10444 2.10310 2.07550 1.96000 1.84115 1.83432 1.96244 1.96528 1.89182 1.96000 1.84115 1.83432 1.96244 1.96528 1.89182 2.10283 2.08698 2.09329 2.10485 2.08969 2.08858 2.10485 2.08969 2.08858 2.10283 2.08698 2.09329 -2.19283 0.01499 2.31251 1.44398 -0.72977 -3.00126 -1.17146 2.96838 0.97084 -3.02057 1.11927 -0.87826 1.04439 -1.09895 -3.09649 -2.19283 0.01500 2.31252 1.44397 -0.72978 -3.00128 -1.17152 2.96832 0.97079 -3.02063 1.11922 -0.87832 1.04433 -1.09901 -3.09655 1.54046 -2.66936 -0.52609 -1.58233 0.49104 2.63431 -3.12934 -0.00220 -0.00624 3.12090 3.12681 -0.00250 0.00373 -3.12558 -1.58231 0.49105 2.63432 1.54048 -2.66934 -0.52607 3.12681 -0.00250 0.00373 -3.12558 -3.12934 -0.00220 -0.00624 3.12090 0.00253 3.13185 -3.12456 0.00476 0.00253 -3.12456 3.13185 0.00476</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">0.00004 -0.00002 -0.00002 -0.00005 0.00004 -0.00002 -0.00002 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="140">0.00041 -0.00024 0.00006 0.00009 0.00041 -0.00024 0.00006 0.00009 0.00006 0.00001 0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00036 -0.00031 0.00079 0.00069 -0.00002 -0.00072 -0.00036 -0.00031 0.00079 0.00069 -0.00002 -0.00072 -0.00065 0.00029 -0.00065 0.00029 -0.00008 0.00004 0.00004 0.00004 -0.00008 0.00004 -0.00052 0.00002 0.00031 0.00013 -0.00007 0.00017 -0.00052 0.00002 0.00031 0.00013 -0.00007 0.00017 0.00002 0.00003 -0.00005 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 0.00002 0.00003 -0.00005 -0.00589 -0.00547 -0.00600 -0.00571 -0.00548 -0.00497 -0.00150 -0.00137 -0.00170 -0.00129 -0.00115 -0.00148 -0.00173 -0.00160 -0.00193 -0.00589 -0.00547 -0.00600 -0.00571 -0.00547 -0.00496 -0.00150 -0.00137 -0.00170 -0.00129 -0.00115 -0.00148 -0.00174 -0.00160 -0.00193 0.00188 0.00162 0.00189 0.00217 0.00192 0.00219 0.00042 0.00044 0.00013 0.00015 -0.00040 -0.00020 -0.00011 0.00009 0.00217 0.00192 0.00219 0.00188 0.00163 0.00190 -0.00040 -0.00020 -0.00011 0.00009 0.00043 0.00044 0.00014 0.00015 -0.00002 -0.00022 -0.00004 -0.00024 -0.00002 -0.00004 -0.00022 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="140">-0.00002 -0.00011 -0.00012 -0.00025 -0.00002 -0.00011 -0.00012 -0.00025 0.00000 -0.00005 0.00000 -0.00005 0.00005 -0.00001 0.00002 0.00005 0.00002 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00005 0.00001 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00006 -0.00006 0.00007 -0.00010 0.00014 0.00000 -0.00006 -0.00006 0.00007 -0.00011 0.00014 0.00007 0.00008 0.00007 0.00008 -0.00006 0.00007 -0.00001 0.00007 -0.00006 -0.00001 0.00000 0.00023 -0.00010 0.00003 -0.00012 -0.00004 0.00000 0.00023 -0.00010 0.00003 -0.00012 -0.00004 0.00004 -0.00005 0.00000 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00004 -0.00005 0.00000 -0.00084 -0.00080 -0.00071 0.00063 0.00067 0.00053 -0.00079 -0.00099 -0.00100 -0.00074 -0.00094 -0.00096 -0.00083 -0.00103 -0.00104 -0.00084 -0.00080 -0.00071 0.00063 0.00067 0.00053 -0.00078 -0.00098 -0.00100 -0.00074 -0.00094 -0.00096 -0.00083 -0.00103 -0.00104 0.00048 0.00081 0.00069 0.00059 0.00092 0.00080 -0.00008 -0.00025 -0.00018 -0.00035 0.00057 0.00003 0.00067 0.00014 0.00059 0.00092 0.00080 0.00049 0.00081 0.00070 0.00057 0.00003 0.00068 0.00014 -0.00008 -0.00025 -0.00019 -0.00035 -0.00049 0.00004 -0.00033 0.00021 -0.00049 -0.00032 0.00004 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">0.00039 -0.00035 -0.00006 -0.00016 0.00038 -0.00035 -0.00006 -0.00016 0.00006 -0.00004 0.00006 -0.00004 0.00007 -0.00002 0.00001 0.00007 0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00004 0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00036 -0.00037 0.00072 0.00076 -0.00012 -0.00059 -0.00036 -0.00037 0.00072 0.00076 -0.00012 -0.00059 -0.00057 0.00037 -0.00057 0.00037 -0.00014 0.00011 0.00003 0.00011 -0.00014 0.00003 -0.00052 0.00025 0.00021 0.00017 -0.00020 0.00013 -0.00052 0.00025 0.00021 0.00017 -0.00020 0.00013 0.00007 -0.00002 -0.00005 -0.00010 0.00005 0.00005 -0.00010 0.00005 0.00005 0.00007 -0.00002 -0.00005 -0.00673 -0.00627 -0.00671 -0.00508 -0.00481 -0.00443 -0.00229 -0.00235 -0.00270 -0.00203 -0.00209 -0.00244 -0.00256 -0.00263 -0.00297 -0.00673 -0.00627 -0.00671 -0.00508 -0.00481 -0.00443 -0.00229 -0.00235 -0.00269 -0.00203 -0.00209 -0.00244 -0.00256 -0.00263 -0.00297 0.00236 0.00244 0.00259 0.00276 0.00284 0.00299 0.00034 0.00019 -0.00005 -0.00020 0.00016 -0.00017 0.00056 0.00023 0.00277 0.00284 0.00299 0.00236 0.00244 0.00259 0.00017 -0.00017 0.00056 0.00023 0.00034 0.00019 -0.00005 -0.00020 -0.00052 -0.00018 -0.00036 -0.00003 -0.00051 -0.00036 -0.00018 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">3.29010 3.27174 3.01270 3.53838 3.29011 3.27174 3.01270 3.53838 1.87333 1.87163 1.87333 1.87163 2.85903 2.67911 2.67910 2.85903 2.67910 2.67911 2.08369 2.08273 2.08369 2.08273 2.66440 2.07009 2.07111 2.66440 2.07111 2.07009 1.80617 1.97341 1.79387 2.02764 1.71463 2.10502 1.80617 1.97340 1.79387 2.02764 1.71463 2.10502 1.97753 2.01206 1.97753 2.01207 2.10295 2.10455 2.07553 2.10455 2.10296 2.07553 1.95948 1.84140 1.83453 1.96261 1.96509 1.89195 1.95948 1.84140 1.83453 1.96261 1.96509 1.89195 2.10290 2.08695 2.09324 2.10475 2.08974 2.08863 2.10475 2.08974 2.08863 2.10290 2.08695 2.09324 -2.19957 0.00872 2.30580 1.43890 -0.73457 -3.00569 -1.17375 2.96603 0.96815 -3.02260 1.11718 -0.88070 1.04182 -1.10158 -3.09946 -2.19956 0.00873 2.30581 1.43889 -0.73459 -3.00571 -1.17381 2.96597 0.96809 -3.02266 1.11712 -0.88076 1.04177 -1.10164 -3.09952 1.54282 -2.66693 -0.52350 -1.57957 0.49387 2.63729 -3.12900 -0.00201 -0.00629 3.12070 3.12698 -0.00267 0.00429 -3.12536 -1.57954 0.49390 2.63732 1.54285 -2.66690 -0.52348 3.12698 -0.00267 0.00429 -3.12535 -3.12900 -0.00201 -0.00629 3.12070 0.00201 3.13167 -3.12492 0.00473 0.00202 -3.12492 3.13167 0.00473</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">0.000052 0.000014 0.009302 0.002888</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">-3.619251e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 2 2 2 2 3 4 5 6 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 4 7 11 5 6 8 12 25 26 27 28 11 13 15 12 14 16 17 18 19 20 14 21 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7408 1.7315 1.5943 1.8725 1.7408 1.7315 1.5943 1.8725 0.9913 0.9904 0.9913 0.9904 1.5129 1.4177 1.4177 1.5129 1.4177 1.4177 1.1026 1.1021 1.1026 1.1021 1.4099 1.0954 1.096 1.4099 1.096 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 11 11 13 12 12 14 1 1 1 9 9 17 2 2 2 10 10 19 9 9 14 10 10 13 9 9 16 10 10 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">4 7 11 7 11 11 6 8 12 8 12 12 25 26 27 28 13 15 15 14 16 16 9 17 18 17 18 18 10 19 20 19 20 20 14 21 21 13 22 22 16 23 23 15 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">103.5069 113.089 102.7397 116.1317 98.2479 120.6422 103.5069 113.0889 102.7396 116.1318 98.2479 120.6423 113.3371 115.2618 113.337 115.262 120.4987 120.5756 118.9172 120.5755 120.4988 118.9171 112.2996 105.49 105.0986 112.4396 112.6025 108.3931 112.2995 105.49 105.0987 112.4395 112.6025 108.3931 120.4832 119.5751 119.9366 120.5989 119.7303 119.6671 120.5989 119.7303 119.6671 120.4832 119.5751 119.9365</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">4 7 11 3 7 11 3 3 3 4 4 4 7 7 7 6 8 12 5 8 12 5 5 5 6 6 6 8 8 8 13 13 13 15 15 15 11 11 15 15 11 11 13 13 14 14 14 16 16 16 12 12 16 16 12 12 14 14 9 9 21 21 9 9 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">25 25 25 26 26 26 9 17 18 9 17 18 9 17 18 27 27 27 28 28 28 10 19 20 10 19 20 10 19 20 1 17 18 1 17 18 14 21 14 21 16 23 16 23 2 19 20 2 19 20 13 22 13 22 15 24 15 24 10 22 10 22 10 24 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-125.6402 0.8589 132.497 82.734 -41.8125 -171.9594 -67.1199 170.0757 55.6253 -173.066 64.1296 -50.3208 59.839 -62.9654 -177.4158 -125.6396 0.8595 132.4976 82.7331 -41.8133 -171.9604 -67.1233 170.0724 55.6219 -173.0693 64.1263 -50.3241 59.8356 -62.9688 -177.4192 88.262 -152.9431 -30.1428 -90.6607 28.1342 150.9346 -179.298 -0.126 -0.3577 178.8143 179.1531 -0.1432 0.2136 -179.0827 -90.6595 28.1354 150.9357 88.2632 -152.9419 -30.1416 179.1531 -0.143 0.2135 -179.0826 -179.298 -0.1259 -0.3576 178.8145 0.1451 179.4416 -179.024 0.2726 0.145 -179.0241 179.4417</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="P"
                                 id="a1"
                                 x3="-3.6169"
                                 y3="-0.6942"
                                 z3="0.0901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="3.6166"
                                 y3="-0.6944"
                                 z3="-0.0901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.2115"
                                 y3="-1.2641"
                                 z3="-1.3589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.1888"
                                 y3="-0.3763"
                                 z3="-0.0401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.2112"
                                 y3="-1.2641"
                                 z3="1.3590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.1886"
                                 y3="-0.3769"
                                 z3="0.0401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.2037"
                                 y3="-1.5126"
                                 z3="1.2607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.2033"
                                 y3="-1.5127"
                                 z3="-1.2605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3943"
                                 y3="0.9616"
                                 z3="0.0348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.3946"
                                 y3="0.9621"
                                 z3="-0.0348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.8850"
                                 y3="0.9620"
                                 z3="0.0720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.8852"
                                 y3="0.9621"
                                 z3="-0.0722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.7273"
                                 y3="0.9617"
                                 z3="-1.1902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.6672"
                                 y3="0.9618"
                                 z3="-1.2250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.6669"
                                 y3="0.9618"
                                 z3="1.2250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.7276"
                                 y3="0.9622"
                                 z3="1.1901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.2381"
                                 y3="1.5033"
                                 z3="0.9580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.2806"
                                 y3="1.5123"
                                 z3="-0.7903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.2385"
                                 y3="1.5032"
                                 z3="-0.9583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.2811"
                                 y3="1.5124"
                                 z3="0.7902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.2823"
                                 y3="0.9602"
                                 z3="-2.1246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.1755"
                                 y3="0.9593"
                                 z3="-2.1857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.1751"
                                 y3="0.9594"
                                 z3="2.1856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.2826"
                                 y3="0.9610"
                                 z3="2.1245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.4706"
                                 y3="-2.1780"
                                 z3="-1.6034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.8295"
                                 y3="-1.1189"
                                 z3="-0.0306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.4701"
                                 y3="-2.1780"
                                 z3="1.6036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.8291"
                                 y3="-1.1196"
                                 z3="0.0306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 O 6 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.02952199999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O6P2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-4,9-10,12-13H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,11,12,9,10,3,4,7,5,6,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,14.1,15.4,16.4/rA:28P4P4OOOOO1O1C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;s1s9;s2s10;s9;s10s13;s9;s10s15;s11;s11;s12;s12;s13;s14;s15;s16;s3;s4;s5;s6;/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">1.0720650 0.1713762 0.1681762</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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                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 y3="-1.094229"
                                 z3="0.059735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.80266"
                                 y3="-2.203155"
                                 z3="1.494468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.93176"
                                 y3="-1.094704"
                                 z3="-0.059729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 O 6 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.02952199999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O6P2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-4,9-10,12-13H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,11,12,9,10,3,4,7,5,6,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,14.1,15.4,16.4/rA:28P4P4OOOOO1O1C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;s1s9;s2s10;s9;s10s13;s9;s10s15;s11;s11;s12;s12;s13;s14;s15;s16;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.257327 0.000000 1.740844 7.005145 0.000000 1.731516 8.942865 2.727038 0.000000 7.005233 1.740846 7.088417 8.711006 0.000000 8.942873 1.731516 8.710910 10.613025 2.727039 0.000000 1.594285 7.077666 2.783719 2.823397 6.478577 8.753437 0.000000 7.077598 1.594285 6.478426 8.753350 2.783719 2.823397 6.951959 0.000000 2.818702 5.350986 3.317513 4.113496 5.385454 6.866347 3.540271 5.592480 0.000000 5.350987 2.818701 5.385388 6.866341 3.317548 4.113499 5.592531 3.540244 2.850770 0.000000 1.872515 6.793452 2.823923 2.726668 6.713706 8.351063 3.015153 6.908284 1.512900 4.363603 0.000000 6.793453 1.872514 6.713634 8.351057 2.823922 2.726667 6.908341 3.015154 4.363603 1.512900 5.876365 0.000000 3.609198 4.841529 3.398908 4.891643 5.323174 6.327236 4.467881 4.870336 1.417735 2.456161 2.544795 3.843104 0.000000 4.822865 3.634628 4.523184 6.235232 4.408701 5.008526 5.406955 3.802279 2.454764 1.417713 3.841585 2.545750 1.409920 0.000000 3.634642 4.822874 4.408664 5.008554 4.523252 6.235263 3.802322 5.406914 1.417713 2.454764 2.545750 3.841586 2.442063 2.818624 0.000000 4.841540 3.609210 5.323121 6.327256 3.398963 4.891680 4.870389 4.467852 2.456161 1.417735 3.843104 2.544797 2.821072 2.442063 1.409920 0.000000 2.413494 7.384554 3.751506 2.882819 7.123003 8.877772 3.250137 7.673622 2.185906 4.895113 1.102635 6.384296 3.433425 4.611957 2.717213 4.107879 0.000000 2.407530 7.402500 2.905954 2.745674 7.527947 8.931738 3.842371 7.419052 2.187535 4.897440 1.102148 6.386884 2.726216 4.113909 3.429188 4.610985 1.788143 0.000000 7.384553 2.413494 7.122936 8.877754 3.751501 2.882786 7.673680 3.250163 4.895112 2.185906 6.384295 1.102635 4.107880 2.717215 4.611955 3.433422 6.967303 6.732223 0.000000 7.402502 2.407529 7.527877 8.931742 2.905922 2.745703 7.419104 3.842373 4.897440 2.187535 6.386884 1.102148 4.610987 3.429191 4.113908 2.726213 6.732225 6.963750 1.788143 0.000000 3.636224 5.630110 3.041471 4.683359 6.249085 7.107066 4.765057 5.418084 2.177838 3.446689 2.748712 4.718972 1.095431 2.174706 3.435401 3.916395 3.759398 2.525890 4.810646 5.561273 0.000000 5.601750 3.685751 5.005098 6.960310 4.828108 4.902129 6.259174 3.599760 3.444413 2.179961 4.715695 2.753251 2.172270 1.095993 3.914557 3.437009 5.562714 4.816386 2.512415 3.753674 2.499062 0.000000 3.685775 5.601765 4.828086 4.902184 5.005171 6.960357 3.599801 6.259136 2.179960 3.444413 2.753252 4.715697 3.437009 3.914557 1.095993 2.172271 2.512409 3.753670 5.562712 4.816384 4.343429 5.010456 0.000000 5.630126 3.636248 6.249035 7.107101 3.041523 4.683424 5.418142 4.765043 3.446689 2.177839 4.718972 2.748715 3.916395 3.435401 2.174706 1.095431 4.810644 5.561270 3.759395 2.525884 5.011636 4.343429 2.499062 0.000000 2.319571 6.741841 0.991288 3.448201 6.778120 8.461737 2.814350 6.066400 3.835871 5.510556 3.590930 6.720190 3.833722 4.737869 4.744633 5.499881 4.490214 3.826276 7.165449 7.568014 3.583274 5.157360 5.175142 6.360365 0.000000 2.332996 9.567249 3.137141 0.990443 9.259970 11.263988 3.016413 9.292318 4.980810 7.656248 3.659741 9.115185 5.735430 7.044134 5.804818 7.100319 3.783229 3.721049 9.671770 9.710249 5.506996 7.745451 5.639133 7.836474 3.665451 0.000000 6.741938 2.319571 6.778135 8.461843 0.991288 3.448198 6.066558 2.814347 5.510626 3.835906 6.720268 3.590931 5.499943 4.744679 4.737934 3.833769 7.165516 7.568095 4.490219 3.826243 6.360427 5.175177 5.157427 3.583309 6.352330 8.920722 0.000000 9.567254 2.332998 9.259868 11.263984 3.137136 0.990443 9.292405 3.016421 7.656252 4.980812 9.115190 3.659741 7.100297 5.804790 7.044164 5.735465 9.671786 9.710242 3.783205 3.721073 7.836436 5.639078 7.745497 5.507059 8.920609 11.864179 3.665441 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9610632 0.1672515 0.1627030</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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8256 NPrTT= 40840 LenC2= 7033 LenP2D= 22095.</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= 200 RedAO= T EigKep= 9.02D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28.</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">-1443.97024588433</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.77720093335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.193044950985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.38012531090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.602924377547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.87849064616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.501634664740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.66215721570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.783666569545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.75899103844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096833822744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.76042497768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001433939235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.76059461981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169642130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.76060905393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014434117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.76061028919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001235265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.76063816697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027877784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.76063819765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.76063840929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.76063856311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.76063856743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.76063856805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.76063856805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.76063856803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1444.76063857</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.441365391432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.199484470386e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.919457183493e+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=206216656.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141406 IEndB=      141406 NGot=  2818572288 MDV=  2616415833</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2616415833 LenY=  2616375392</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.18311145e-04 -2.31343182e-01 -2.99297139e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">15 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023819349 0.067426177 -0.011461511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023715053 0.067584857 0.011667298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016407519 -0.024875784 -0.064129696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.070445283 0.014772939 -0.005872792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016424640 -0.024830206 0.064109379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070406423 0.014794322 0.005867196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026494533 -0.070484719 0.088628302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026587554 -0.070625838 -0.088820270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010074975 -0.002355030 0.000374313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010048481 -0.002387979 -0.000455115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006441370 0.023726923 -0.007352580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006551554 0.023792970 0.007457257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002216564 0.000563193 -0.010739981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002327174 0.000224687 -0.010406309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002349797 0.000233726 0.010298039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002226921 0.000558887 0.010819523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004329341 -0.002735292 0.005181784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003758955 -0.000458478 -0.004011178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004314561 -0.002752106 -0.005155494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003724938 -0.000514636 0.003913294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004619953 -0.000676399 -0.003904975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004217914 -0.000619068 -0.004320223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004260795 -0.000620323 0.004400639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004621531 -0.000673807 0.003908407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004487441 -0.004449608 -0.003617195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006229329 -0.000055487 0.002833760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004480305 -0.004469308 0.003621406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006261045 -0.000094614 -0.002833278</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.088820270</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026851268</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83032892497</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83045376317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124838199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83045266595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001097217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83045442256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001756608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83053831050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083887944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83053814277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000167732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83053853190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000389125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83053858903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83053865410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83053865435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83053865439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83053865439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1444.83053865</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.439229198476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.109314888615e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.875422485613e+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=206216656.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141406 IEndB=      141406 NGot=  2818572288 MDV=  2616415833</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2616415833 LenY=  2616375392</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-76.502110 -76.502109 -18.798962 -18.798962 -18.796585 -18.796585 -18.749207 -18.749207 -9.941441 -9.941435 -9.938555 -9.938536 -9.921111 -9.921090 -9.920335 -9.920327 -6.472963 -6.472956 -4.690151 -4.690149 -4.689703 -4.689701 -4.686988 -4.686987 -0.974238 -0.974235 -0.937946 -0.937945 -0.880650 -0.880626 -0.802170 -0.750832 -0.704531 -0.690690 -0.649031 -0.590797 -0.568502 -0.567366 -0.533200 -0.497769 -0.497230 -0.461849 -0.452738 -0.438214 -0.431838 -0.422425 -0.405378 -0.399129 -0.390550 -0.387932 -0.384897 -0.364971 -0.348488 -0.347087 -0.339633 -0.326587 -0.323577 -0.314922 -0.313080 -0.298301 -0.298094 -0.280330 -0.279767 -0.252517 -0.245046 -0.244679 -0.243319 -0.239448 -0.226939 -0.072188 -0.053743 -0.043721 -0.029650 0.001713 0.002073 0.022935 0.025970 0.057614 0.060569 0.060777 0.069997 0.070683 0.078753 0.092025 0.094329 0.115287 0.119356 0.137534 0.140918 0.146375 0.152414 0.152845 0.158391 0.189600 0.204301 0.236594 0.238454 0.252964 0.263053 0.281848 0.292526 0.315507 0.315742 0.321256 0.327099 0.332896 0.351177 0.360480 0.376610 0.382060 0.383333 0.389408 0.391855 0.406013 0.408587 0.433373 0.435514 0.448289 0.459671 0.471785 0.475728 0.485014 0.493719 0.508892 0.526009 0.591540 0.606166 0.609881 0.614970 0.619474 0.623264 0.642020 0.643250 0.661890 0.664591 0.680083 0.716125 0.717680 0.730397 0.742483 0.754305 0.756372 0.766538 0.770959 0.789806 0.804066 0.828847 0.835596 0.838475 0.841349 0.854114 0.882527 0.891327 0.902151 0.935473 0.944069 0.961474 0.971225 1.002558 1.026727 1.034977 1.072496 1.101582 1.109068 1.134116 1.175710 1.248576 1.258422 1.311507 1.381467 1.425634 1.466773 1.476123 1.480153 1.652927 1.659244 4.616651 4.622512 4.641619 4.656551 4.690169 4.692666 6.154598 6.176765 22.325002 22.515808 22.558689 22.580194 22.623218 22.647731 22.692466 22.771586 41.385096 41.385256 41.446440 41.450218 41.501921 41.502154 166.504228 166.528724</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">106.133039 106.133080 29.118060 29.118088 29.118183 29.118234 29.119255 29.119281 15.953430 15.954044 15.954878 15.956976 15.953469 15.955759 15.954293 15.955204 15.606801 15.606821 14.673481 14.673598 14.671668 14.671754 14.675168 14.675250 2.549115 2.549244 2.747509 2.747507 2.854293 2.855208 1.489145 1.535260 1.576257 1.606378 1.831157 2.056943 2.008798 1.410512 1.499457 1.842001 1.955955 1.301177 1.289490 1.734193 1.640370 1.486516 1.663484 2.068174 1.654527 1.236204 1.408984 1.435361 2.172536 2.116208 1.555217 1.406909 2.296484 2.076874 1.371978 2.240110 2.227742 2.318011 2.324353 1.884528 2.130525 2.248797 2.273926 1.401696 1.665673 2.099673 1.395198 2.973439 2.501711 2.337252 2.271043 2.192016 2.157852 2.047951 1.578289 1.946446 1.690634 1.738401 1.527243 1.874635 1.725387 1.205792 1.487358 1.467926 1.538178 1.395017 1.246266 1.549226 1.390507 1.485484 0.935471 1.238652 1.224022 1.233299 1.817432 1.561460 1.333515 0.920293 1.340069 1.605041 2.112153 2.165947 2.260255 1.734730 2.410412 2.223993 1.613980 2.226595 2.009327 2.083496 2.340450 1.829590 2.413336 2.483153 2.446038 2.610644 1.894798 2.156718 2.550631 1.878115 2.376818 2.652816 2.564335 2.898905 2.556112 2.746232 2.507034 2.273899 2.415539 2.213017 2.604999 2.431169 2.465279 2.721632 2.662965 2.431431 2.591533 2.526542 2.764888 2.785580 2.726291 2.606365 2.668134 3.153134 3.174458 3.098906 2.833108 2.704572 2.560328 2.826164 3.007896 2.969956 3.089552 2.989957 2.712130 2.579942 3.088425 2.905171 2.661512 2.700734 2.773086 2.587754 2.888208 3.140766 3.450561 4.654733 3.987997 3.302655 4.419977 4.849809 4.952433 4.913251 11.478010 11.475021 11.485572 11.494784 11.511328 11.511110 25.408910 25.411273 57.406639 57.414914 57.408182 57.407495 57.394404 57.382995 57.397086 57.382696 105.857502 105.857414 105.852338 105.851889 105.848424 105.848261 431.333362 431.360421</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.439229198476D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3153.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T23:38:48.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">P P O O O O O O C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">1.304474 1.304498 -0.685011 -0.685781 -0.685034 -0.685804 -0.610246 -0.610213 0.472011 0.472054 -0.958173 -0.958119 -0.350101 -0.358574 -0.358732 -0.350056 0.294231 0.285239 0.294226 0.285160 0.247037 0.245294 0.245379 0.247017 0.401136 0.398486 0.401135 0.398470</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.79659 -18.74921 -18.74921 -9.94144 -9.94144 -9.93855 -9.93854 -9.92111 -9.92109 -9.92033 -9.92033 -6.47296 -6.47296 -4.69015 -4.69015 -4.68970 -4.68970 -4.68699 -4.68699 -0.97424 -0.97423 -0.93795 -0.93794 -0.88065 -0.88063 -0.80217 -0.75083 -0.70453 -0.69069 -0.64903 -0.59080 -0.56850 -0.56737 -0.53320 -0.49777 -0.49723 -0.46185 -0.45274 -0.43821 -0.43184 -0.42242 -0.40538 -0.39913 -0.39055 -0.38793 -0.38490 -0.36497 -0.34849 -0.34709 -0.33963 -0.32659 -0.32358 -0.31492 -0.31308 -0.29830 -0.29809 -0.28033 -0.27977 -0.25252 -0.24505 -0.24468 -0.24332 -0.23945 -0.22694</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">1   P  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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">0.74230 1.22725 0.95450 1.02716 1.05247 0.27052 1.82741 1.83327 1.82818 0.16665 0.16416 0.16607 0.52123 0.60610 0.53509 0.31369 0.30991 0.21123 0.74230 1.22725 0.95450 1.02716 1.05247 0.27052 1.82741 1.83327 1.82818 0.16665 0.16416 0.16607 0.52123 0.60612 0.53509 0.31367 0.30990 0.21126 1.13238 0.85950 0.93761 0.95486 1.25298 1.09113 1.08711 0.52651 0.36714 0.46454 1.13238 0.85951 0.93715 0.95588 0.99713 1.13220 1.30487 0.33314 0.45059 0.57230 1.13238 0.85950 0.93761 0.95486 1.25297 1.09116 1.08708 0.52650 0.36717 0.46452 1.13238 0.85951 0.93715 0.95588 0.99714 1.13218 1.30487 0.33315 0.45057 0.57230 1.13274 0.85904 0.96723 0.99954 1.16628 1.09051 1.05135 0.49337 0.44197 0.41656 1.13274 0.85904 0.96723 0.99954 1.16626 1.09048 1.05138 0.49337 0.44195 0.41658 1.17439 0.81403 0.75083 0.40126 0.87550 0.78295 0.92541 -0.18441 0.22678 -0.22045 1.17439 0.81403 0.75083 0.40127 0.87550 0.78295 0.92541 -0.18442 0.22678 -0.22045 1.17419 0.81416 0.70684 0.86720 0.89865 0.85179 0.96713 0.11620 0.16599 0.35450 1.17419 0.81416 0.70684 0.86720 0.89866 0.85178 0.96713 0.11621 0.16598 0.35450 1.17440 0.81402 0.75407 0.55292 0.92538 0.75289 0.93081 0.06483 0.23568 0.13970 1.17440 0.81403 0.75363 0.55206 0.92320 0.75541 0.93099 0.06394 0.23749 0.14606 1.17440 0.81403 0.75363 0.55206 0.92320 0.75541 0.93099 0.06394 0.23749 0.14606 1.17440 0.81402 0.75407 0.55292 0.92538 0.75289 0.93081 0.06483 0.23569 0.13970 0.50362 0.19750 0.50185 0.19577 0.50362 0.19750 0.50185 0.19576 0.51398 0.23388 0.51462 0.24421 0.51462 0.24421 0.51398 0.23388 0.46933 0.13483 0.46996 0.13693 0.46933 0.13483 0.46996 0.13693</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">P P O O O O O O C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">1.242814 1.242813 -0.673763 -0.675131 -0.673762 -0.675131 -0.618578 -0.618578 0.453717 0.453718 -0.916650 -0.916651 -0.344720 -0.351211 -0.351213 -0.344725 0.298878 0.302382 0.298879 0.302382 0.252137 0.241169 0.241169 0.252136 0.395844 0.393116 0.395843 0.393116</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.94435001e-05 3.98071513e-01 -2.55828323e-05</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">0.0001 1.0118 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0118</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.8487 -105.6882 -113.7449</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0004 4.1832 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.9119 0.0724 -7.9843 -0.0004 4.1832 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0098 11.4417 -0.0035 -0.0006 -53.1261 -0.0017 0.0054 33.5488 0.0073 -36.3631</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5675.1188 -867.5988 -654.5364 0.0747 -83.2437 0.1139 -0.0090 -15.5909 0.0048 -1102.6430 -1354.1759 -257.1617 0.0042 104.1773 0.0265</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">-1444.8305387</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.301E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.049E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.8823269,0.0538076,-5.9361345,-0.0003256,3.1101003,-0.0004068</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H12O6P2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000494 0.3980715 -0.0000256</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-3.62732713"
                        y3="-0.73278719"
                        z3="0.09911192">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000031065 0.000036894 0.000035506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000031039 0.000036915 -0.000035207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005477 -0.000022516 -0.000038980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000026264 -0.000000811 0.000020852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005585 -0.000022459 0.000038745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026248 -0.000000764 -0.000020820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009507 0.000011305 -0.000020616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000009488 0.000011277 0.000020544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017028 0.000005426 -0.000011152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000016999 0.000005541 0.000011226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000051601 -0.000047560 0.000009823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000051545 -0.000047524 -0.000009737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000019616 0.000028281 0.000018606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011068 -0.000036591 -0.000018399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011078 -0.000036393 0.000018361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000019653 0.000028136 -0.000018595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005817 0.000017436 -0.000000894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013237 -0.000003927 -0.000008225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005782 0.000017438 0.000000864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013159 -0.000003941 0.000008167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002578 -0.000005605 -0.000001481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001888 -0.000000666 -0.000000358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001890 -0.000000686 0.000000386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002567 -0.000005643 0.000001477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000020195 0.000003948 0.000013639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000993 0.000014313 0.000002902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000020120 0.000003879 -0.000013673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001003 0.000014298 -0.000002962</array>
                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a2"
                        x3="3.62729373"
                        y3="-0.73308384"
                        z3="-0.09904309"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.21409118"
                        y3="-1.30123858"
                        z3="-1.49357059"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.30637822"
                        y3="-0.33241021"
                        z3="-0.03739612"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.21409885"
                        y3="-1.30128573"
                        z3="1.49374058"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.30638369"
                        y3="-0.33282155"
                        z3="0.03731899"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.24322453"
                        y3="-1.76600912"
                        z3="1.25092047"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.24304448"
                        y3="-1.76643284"
                        z3="-1.25068851"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.42435082"
                        y3="1.02500541"
                        z3="0.05281485"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.42445683"
                        y3="1.02488699"
                        z3="-0.05294097"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.93611734"
                        y3="1.00745666"
                        z3="0.108678"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.93622215"
                        y3="1.00721309"
                        z3="-0.10880456"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.75032729"
                        y3="1.02103696"
                        z3="-1.19444165"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.65864788"
                        y3="1.0225092"
                        z3="-1.24602133"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.65854235"
                        y3="1.02272585"
                        z3="1.24589551"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.75043312"
                        y3="1.02113734"
                        z3="1.19431598"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.32882585"
                        y3="1.47525371"
                        z3="1.02669234"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.39789499"
                        y3="1.50455508"
                        z3="-0.7598757"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.32896573"
                        y3="1.47487598"
                        z3="-1.02687219"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.39803984"
                        y3="1.50437315"
                        z3="0.75969254"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.33132922"
                        y3="1.00303253"
                        z3="-2.12292473"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.16593365"
                        y3="1.01011607"
                        z3="-2.21746769"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.16582933"
                        y3="1.01050337"
                        z3="2.2173434"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.33143317"
                        y3="1.00321299"
                        z3="2.12280199"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.80271594"
                        y3="-2.2031372"
                        z3="-1.49415417"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.93181822"
                        y3="-1.0942293"
                        z3="0.05973508"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.8026596"
                        y3="-2.20315514"
                        z3="1.49446838"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.93175968"
                        y3="-1.09470369"
                        z3="-0.05972875"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.02952199999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12O6P2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-4,9-10,12-13H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,11,12,9,10,3,4,7,5,6,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,14.1,15.4,16.4/rA:28P4P4OOOOO1O1C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;s1s9;s2s10;s9;s10s13;s9;s10s15;s11;s11;s12;s12;s13;s14;s15;s16;s3;s4;s5;s6;/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-KIMIK2102</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000155037</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H12O6P2)]</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="P"
                        id="a1"
                        x3="-3.62733"
                        y3="-0.73279"
                        z3="0.09911"/>
                  <atom elementType="P"
                        id="a2"
                        x3="3.62729"
                        y3="-0.73308"
                        z3="-0.09904"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.21409"
                        y3="-1.30124"
                        z3="-1.49357"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.30638"
                        y3="-0.33241"
                        z3="-0.0374"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.2141"
                        y3="-1.30129"
                        z3="1.49374"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.30638"
                        y3="-0.33282"
                        z3="0.03732"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.24323"
                        y3="-1.76601"
                        z3="1.25092"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.24304"
                        y3="-1.76643"
                        z3="-1.25069"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.42435"
                        y3="1.0250"
                        z3="0.05282"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.42446"
                        y3="1.02489"
                        z3="-0.05294"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.93612"
                        y3="1.00746"
                        z3="0.10868"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.93622"
                        y3="1.00721"
                        z3="-0.10881"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.75033"
                        y3="1.02104"
                        z3="-1.19444"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.65865"
                        y3="1.02251"
                        z3="-1.24602"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.65854"
                        y3="1.02273"
                        z3="1.2459"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.75043"
                        y3="1.02114"
                        z3="1.19432"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.32883"
                        y3="1.47525"
                        z3="1.02669"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.3979"
                        y3="1.50456"
                        z3="-0.75988"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.32897"
                        y3="1.47488"
                        z3="-1.02687"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.39804"
                        y3="1.50437"
                        z3="0.75969"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.33133"
                        y3="1.00303"
                        z3="-2.12292"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.16593"
                        y3="1.01012"
                        z3="-2.21747"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.16583"
                        y3="1.0105"
                        z3="2.21734"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.33143"
                        y3="1.00321"
                        z3="2.1228"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.80272"
                        y3="-2.20314"
                        z3="-1.49415"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.93182"
                        y3="-1.09423"
                        z3="0.05974"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.80266"
                        y3="-2.20316"
                        z3="1.49447"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.93176"
                        y3="-1.0947"
                        z3="-0.05973"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C 8 H 12 O 6 P 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.02952199999987</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/C8H12O6P2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-4,9-10,12-13H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,11,12,9,10,3,4,7,5,6,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,14.1,15.4,16.4/rA:28P4P4OOOOO1O1C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;s1s9;s2s10;s9;s10s13;s9;s10s15;s11;s11;s12;s12;s13;s14;s15;s16;s3;s4;s5;s6;/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-1892.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=000155037-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000155037</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000052 0.000020 0.012364 0.004049</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">-6.073792e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1349.8326232791</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="P"
                                 id="a1"
                                 x3="-3.627327"
                                 y3="-0.732787"
                                 z3="0.099112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="3.627294"
                                 y3="-0.733084"
                                 z3="-0.099043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.214091"
                                 y3="-1.301239"
                                 z3="-1.493571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.306378"
                                 y3="-0.33241"
                                 z3="-0.037396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.214099"
                                 y3="-1.301286"
                                 z3="1.493741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.306384"
                                 y3="-0.332822"
                                 z3="0.037319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.243225"
                                 y3="-1.766009"
                                 z3="1.25092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.243044"
                                 y3="-1.766433"
                                 z3="-1.250689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.424351"
                                 y3="1.025005"
                                 z3="0.052815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.424457"
                                 y3="1.024887"
                                 z3="-0.052941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.936117"
                                 y3="1.007457"
                                 z3="0.108678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.936222"
                                 y3="1.007213"
                                 z3="-0.108805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.750327"
                                 y3="1.021037"
                                 z3="-1.194442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.658648"
                                 y3="1.022509"
                                 z3="-1.246021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.658542"
                                 y3="1.022726"
                                 z3="1.245896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.750433"
                                 y3="1.021137"
                                 z3="1.194316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.328826"
                                 y3="1.475254"
                                 z3="1.026692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.397895"
                                 y3="1.504555"
                                 z3="-0.759876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.328966"
                                 y3="1.474876"
                                 z3="-1.026872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.39804"
                                 y3="1.504373"
                                 z3="0.759693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.331329"
                                 y3="1.003033"
                                 z3="-2.122925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.165934"
                                 y3="1.010116"
                                 z3="-2.217468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.165829"
                                 y3="1.010503"
                                 z3="2.217343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.331433"
                                 y3="1.003213"
                                 z3="2.122802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.802716"
                                 y3="-2.203137"
                                 z3="-1.494154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.931818"
                                 y3="-1.094229"
                                 z3="0.059735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.80266"
                                 y3="-2.203155"
                                 z3="1.494468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.93176"
                                 y3="-1.094704"
                                 z3="-0.059729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 O 6 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.02952199999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O6P2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-4,9-10,12-13H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,11,12,9,10,3,4,7,5,6,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,14.1,15.4,16.4/rA:28P4P4OOOOO1O1C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;s1s9;s2s10;s9;s10s13;s9;s10s15;s11;s11;s12;s12;s13;s14;s15;s16;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.257327 0.000000 1.740845 7.005145 0.000000 1.731516 8.942865 2.727039 0.000000 7.005233 1.740846 7.088417 8.711006 0.000000 8.942873 1.731516 8.710910 10.613025 2.727039 0.000000 1.594285 7.077667 2.783719 2.823396 6.478577 8.753437 0.000000 7.077597 1.594286 6.478425 8.753349 2.783720 2.823398 6.951959 0.000000 2.818702 5.350986 3.317513 4.113496 5.385454 6.866347 3.540271 5.592479 0.000000 5.350987 2.818702 5.385388 6.866341 3.317548 4.113499 5.592532 3.540244 2.850770 0.000000 1.872515 6.793452 2.823924 2.726668 6.713706 8.351064 3.015153 6.908283 1.512900 4.363603 0.000000 6.793453 1.872514 6.713634 8.351056 2.823922 2.726667 6.908341 3.015154 4.363603 1.512900 5.876365 0.000000 3.609198 4.841529 3.398908 4.891643 5.323174 6.327236 4.467881 4.870335 1.417736 2.456161 2.544795 3.843103 0.000000 4.822865 3.634629 4.523184 6.235232 4.408701 5.008526 5.406955 3.802279 2.454764 1.417713 3.841584 2.545749 1.409920 0.000000 3.634642 4.822875 4.408665 5.008554 4.523252 6.235264 3.802322 5.406914 1.417713 2.454764 2.545751 3.841586 2.442064 2.818624 0.000000 4.841539 3.609210 5.323121 6.327256 3.398964 4.891680 4.870389 4.467852 2.456161 1.417735 3.843104 2.544797 2.821072 2.442063 1.409920 0.000000 2.413494 7.384554 3.751507 2.882819 7.123003 8.877773 3.250137 7.673622 2.185906 4.895114 1.102635 6.384297 3.433425 4.611957 2.717213 4.107880 0.000000 2.407530 7.402500 2.905955 2.745674 7.527948 8.931738 3.842371 7.419052 2.187535 4.897440 1.102149 6.386883 2.726216 4.113909 3.429189 4.610985 1.788143 0.000000 7.384553 2.413494 7.122936 8.877754 3.751501 2.882786 7.673680 3.250163 4.895113 2.185906 6.384295 1.102635 4.107880 2.717216 4.611956 3.433422 6.967304 6.732223 0.000000 7.402502 2.407530 7.527877 8.931742 2.905922 2.745703 7.419104 3.842373 4.897441 2.187535 6.386884 1.102149 4.610988 3.429191 4.113907 2.726213 6.732226 6.963751 1.788143 0.000000 3.636224 5.630110 3.041471 4.683359 6.249086 7.107067 4.765057 5.418083 2.177838 3.446689 2.748712 4.718971 1.095431 2.174707 3.435402 3.916395 3.759398 2.525890 4.810646 5.561273 0.000000 5.601750 3.685751 5.005098 6.960310 4.828108 4.902129 6.259175 3.599760 3.444413 2.179961 4.715696 2.753250 2.172270 1.095994 3.914558 3.437009 5.562715 4.816387 2.512415 3.753675 2.499062 0.000000 3.685775 5.601765 4.828086 4.902184 5.005171 6.960357 3.599801 6.259136 2.179960 3.444413 2.753252 4.715697 3.437009 3.914556 1.095992 2.172270 2.512409 3.753670 5.562711 4.816384 4.343429 5.010456 0.000000 5.630126 3.636248 6.249035 7.107101 3.041523 4.683424 5.418142 4.765043 3.446689 2.177839 4.718972 2.748715 3.916395 3.435401 2.174706 1.095431 4.810644 5.561270 3.759395 2.525884 5.011636 4.343430 2.499062 0.000000 2.319571 6.741841 0.991287 3.448201 6.778120 8.461737 2.814349 6.066399 3.835871 5.510556 3.590930 6.720190 3.833722 4.737869 4.744634 5.499880 4.490213 3.826275 7.165449 7.568014 3.583275 5.157360 5.175142 6.360365 0.000000 2.332996 9.567249 3.137141 0.990443 9.259970 11.263988 3.016412 9.292317 4.980809 7.656248 3.659741 9.115185 5.735430 7.044134 5.804818 7.100319 3.783228 3.721049 9.671770 9.710248 5.506997 7.745451 5.639133 7.836474 3.665450 0.000000 6.741938 2.319570 6.778136 8.461843 0.991287 3.448197 6.066559 2.814347 5.510626 3.835906 6.720268 3.590931 5.499943 4.744679 4.737934 3.833769 7.165517 7.568095 4.490219 3.826243 6.360428 5.175176 5.157427 3.583310 6.352330 8.920722 0.000000 9.567254 2.332998 9.259868 11.263984 3.137137 0.990443 9.292406 3.016422 7.656252 4.980812 9.115190 3.659742 7.100297 5.804790 7.044164 5.735465 9.671786 9.710243 3.783205 3.721074 7.836437 5.639078 7.745497 5.507060 8.920609 11.864179 3.665441 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H12O6P2</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="P"
                                 id="a1"
                                 x3="3.626747"
                                 y3="0.558388"
                                 z3="0.117994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-3.626742"
                                 y3="0.558394"
                                 z3="-0.117978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.221798"
                                 y3="1.126756"
                                 z3="-1.476846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.306503"
                                 y3="0.158071"
                                 z3="-0.009741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.221878"
                                 y3="1.12668"
                                 z3="1.476914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.306505"
                                 y3="0.158072"
                                 z3="0.009646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.236606"
                                 y3="1.591645"
                                 z3="1.26774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.236534"
                                 y3="1.591708"
                                 z3="-1.26765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.424111"
                                 y3="-1.199492"
                                 z3="0.060289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.424107"
                                 y3="-1.199489"
                                 z3="-0.060317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.935564"
                                 y3="-1.181882"
                                 z3="0.124032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.935561"
                                 y3="-1.181877"
                                 z3="-0.124062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.756598"
                                 y3="-1.195603"
                                 z3="-1.190465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.652089"
                                 y3="-1.197133"
                                 z3="-1.249388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.652092"
                                 y3="-1.197191"
                                 z3="1.249362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.756595"
                                 y3="-1.195659"
                                 z3="1.190437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.3235"
                                 y3="-1.649624"
                                 z3="1.044101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.401883"
                                 y3="-1.678999"
                                 z3="-0.742082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.323496"
                                 y3="-1.649595"
                                 z3="-1.044144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.401881"
                                 y3="-1.679018"
                                 z3="0.742038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.342432"
                                 y3="-1.177617"
                                 z3="-2.115907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.154304"
                                 y3="-1.184801"
                                 z3="-2.223467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.154308"
                                 y3="-1.184907"
                                 z3="2.223439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.342428"
                                 y3="-1.177718"
                                 z3="2.115881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.810396"
                                 y3="2.028638"
                                 z3="-1.479612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.931398"
                                 y3="0.919919"
                                 z3="0.090616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.810484"
                                 y3="2.028565"
                                 z3="1.479747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.931396"
                                 y3="0.919925"
                                 z3="-0.090693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 O 6 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.02952199999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O6P2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-4,9-10,12-13H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,11,12,9,10,3,4,7,5,6,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,14.1,15.4,16.4/rA:28P4P4OOOOO1O1C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;;s1s9;s2s10;s9;s10s13;s9;s10s15;s11;s11;s12;s12;s13;s14;s15;s16;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9610631 0.1672515 0.1627030</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= 8256 NPrTT= 40840 LenC2= 7033 LenP2D= 22095.</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= 200 RedAO= T EigKep= 9.02D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28.</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">-1444.03754105796</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.56939112769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.468149930271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.14452527878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.575134151088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.01093643048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.133588848299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.80292219878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.791985768304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.82733461649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024412417709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83031949403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002984877532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83043233589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112841863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83045551228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023176387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83053972330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084211027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83053971717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83054000038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000283213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83054003506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83054005480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83054005578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83054005592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.83054005594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1444.83054006</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.439229204738e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.109314809058e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.875422440985e+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=206216984.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141734 IEndB=      141734 NGot=  2818572288 MDV=  2616415505</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2616415505 LenY=  2616375064</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=  20100 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 2818571804 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=206083702.</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= 20100 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.04D-14 1.15D-09 XBig12= 3.38D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.04D-14 1.15D-09 XBig12= 8.46D+01 1.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.04D-14 1.15D-09 XBig12= 3.96D-01 1.07D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.04D-14 1.15D-09 XBig12= 1.29D-04 1.19D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.04D-14 1.15D-09 XBig12= 3.69D-08 1.69D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.04D-14 1.15D-09 XBig12= 4.26D-12 2.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.04D-14 1.15D-09 XBig12= 1.54D-15 5.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 413 with 87 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 151.70 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">206.211 0.000 114.772 1.635 0.000 134.124</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">333.075 0.001 202.918 -8.581 -0.002 311.231</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">PT1116.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T23:41:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-76.50211 -76.50211 -18.79896 -18.79896 -18.79658 -18.79658 -18.74921 -18.74921 -9.94144 -9.94144 -9.93855 -9.93854 -9.92111 -9.92109 -9.92033 -9.92033 -6.47296 -6.47296 -4.69015 -4.69015 -4.68970 -4.68970 -4.68699 -4.68699 -0.97424 -0.97423 -0.93795 -0.93794 -0.88065 -0.88063 -0.80217 -0.75083 -0.70453 -0.69069 -0.64903 -0.59080 -0.56850 -0.56737 -0.53320 -0.49777 -0.49723 -0.46185 -0.45274 -0.43821 -0.43184 -0.42243 -0.40538 -0.39913 -0.39055 -0.38793 -0.38490 -0.36497 -0.34849 -0.34709 -0.33963 -0.32659 -0.32358 -0.31492 -0.31308 -0.29830 -0.29809 -0.28033 -0.27977 -0.25252 -0.24505 -0.24468 -0.24332 -0.23945 -0.22694</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.07219 -0.05374 -0.04372 -0.02965 0.00171 0.00207 0.02293 0.02597 0.05761 0.06057 0.06078 0.07000 0.07068 0.07875 0.09202 0.09433 0.11529 0.11936 0.13753 0.14092 0.14638 0.15241 0.15285 0.15839 0.18960 0.20430 0.23660 0.23845 0.25296 0.26305 0.28185 0.29253 0.31551 0.31574 0.32125 0.32710 0.33290 0.35118 0.36048 0.37661 0.38206 0.38334 0.38941 0.39186 0.40601 0.40859 0.43337 0.43551 0.44829 0.45967 0.47179 0.47573 0.48501 0.49372 0.50889 0.52601 0.59154 0.60617 0.60988 0.61497 0.61947 0.62326 0.64202 0.64325 0.66189 0.66459 0.68008 0.71612 0.71768 0.73040 0.74248 0.75431 0.75637 0.76654 0.77096 0.78981 0.80407 0.82885 0.83560 0.83848 0.84135 0.85412 0.88253 0.89133 0.90215 0.93547 0.94407 0.96147 0.97122 1.00256 1.02673 1.03498 1.07250 1.10158 1.10907 1.13412 1.17571 1.24858 1.25842 1.31151 1.38147 1.42563 1.46677 1.47612 1.48015 1.65293 1.65924 4.61665 4.62251 4.64162 4.65655 4.69017 4.69267 6.15460 6.17677 22.32500 22.51581 22.55869 22.58019 22.62322 22.64773 22.69247 22.77159 41.38510 41.38526 41.44644 41.45022 41.50192 41.50215 166.50423 166.52872</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">P P O O O O O O C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">1.242813 1.242812 -0.673764 -0.675130 -0.673764 -0.675130 -0.618578 -0.618577 0.453723 0.453724 -0.916648 -0.916649 -0.344726 -0.351212 -0.351215 -0.344731 0.298878 0.302382 0.298879 0.302382 0.252139 0.241168 0.241169 0.252138 0.395843 0.393115 0.395843 0.393115</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">P P O O O O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">1.242813 1.242812 -0.277921 -0.282015 -0.277921 -0.282015 -0.618578 -0.618577 0.453723 0.453724 -0.315388 -0.315387 -0.092587 -0.110044 -0.110046 -0.092593</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">-3.42147928e-05 -3.98068534e-01 -9.57071472e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.06210788e+02 1.34120759e-04 1.14772045e+02 1.63535369e+00 -4.23052608e-04 1.34124063e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0017 0.0013 0.0021 3.0854 4.5699 14.3947 26.0135 27.1076 28.1005</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">25.9849 26.7529 28.0954 43.1394 45.8269 79.8347 116.3470 121.3007 141.4601 185.0173 207.8033 222.7054 246.5472 283.1467 294.0753 298.4381 303.0459 328.2215 330.0753 349.1591 351.4970 361.0729 372.8963 405.1380 419.2224 469.5205 564.6351 622.3082 633.7612 638.9967 690.7704 711.6558 715.1493 719.8104 755.0919 780.6307 831.6613 844.5687 853.0680 876.2557 891.7092 960.8000 973.8057 982.4626 983.0732 1000.9775 1001.9124 1016.8147 1065.1055 1070.7094 1117.1836 1160.1448 1165.1156 1200.2265 1219.6482 1220.0019 1264.7787 1265.9181 1324.6729 1387.4877 1416.0942 1421.9082 1422.2939 1510.1657 1587.1138 1625.3369 3039.7145 3039.8555 3111.2024 3111.2903 3132.0218 3133.1828 3153.2244 3158.6361 3591.0134 3591.2358 3599.0906 3599.1725</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">8.1632 7.1733 8.9132 4.0862 4.7477 6.6158 3.2713 2.6423 7.2576 7.6675 4.5078 3.0869 2.1495 4.9270 5.9592 2.0292 3.8571 1.3349 1.3013 3.1937 2.4921 2.9618 2.0745 2.7998 6.2442 3.9537 4.8973 7.1072 5.0576 5.2389 6.2187 5.2547 7.8233 7.3970 3.7756 4.3281 4.0462 1.2623 1.8637 1.7790 1.7948 1.3586 1.3997 1.8504 1.8048 1.2237 1.2117 2.9112 2.0350 2.2135 1.5374 1.1626 1.1407 1.1189 1.7947 3.5388 1.4025 1.4635 1.2509 6.6864 2.6237 1.1148 1.1060 2.6569 6.6867 6.3686 1.0590 1.0590 1.1046 1.1045 1.0882 1.0888 1.0964 1.0978 1.0661 1.0662 1.0663 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0032 0.0030 0.0041 0.0045 0.0059 0.0248 0.0261 0.0229 0.0856 0.1546 0.1147 0.0902 0.0770 0.2327 0.3036 0.1065 0.2087 0.0847 0.0835 0.2294 0.1814 0.2275 0.1700 0.2708 0.6466 0.5135 0.9199 1.6217 1.1969 1.2603 1.7483 1.5680 2.3574 2.2581 1.2683 1.5540 1.6489 0.5305 0.7991 0.8048 0.8408 0.7389 0.7821 1.0523 1.0276 0.7224 0.7166 1.7734 1.3602 1.4951 1.1305 0.9220 0.9124 0.9497 1.5729 3.1033 1.3219 1.3818 1.2932 7.5841 3.0999 1.3280 1.3182 3.5700 9.9238 9.9124 5.7651 5.7659 6.2996 6.2995 6.2893 6.2973 6.4227 6.4531 8.1003 8.1015 8.1379 8.1385</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.4970 2.9116 0.1648 0.1801 0.4347 0.1322 47.3596 7.3140 0.4305 0.1341 9.4415 57.3473 4.3398 155.1052 19.0138 20.4311 21.0147 92.3457 151.8590 9.8745 240.2837 1.6712 0.0021 0.1128 26.0867 30.0937 9.8625 38.2482 24.6462 19.6114 251.8710 15.1157 452.8763 18.5761 47.1529 26.9574 9.2426 2.0269 32.7719 13.8199 10.6554 1.0285 0.2536 0.8241 1.3631 30.1899 47.0744 6.1266 109.7028 110.8467 88.6949 8.8287 17.1252 0.2547 1.4136 0.8970 6.0594 2.4979 0.0497 0.1065 9.9788 15.2558 14.3281 27.7128 0.0001 1.0608 7.4763 0.4198 0.0012 0.1296 0.0256 18.5179 13.5371 0.2023 49.8014 60.1058 95.5863 12.3952</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">15 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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