<?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-KIMIK2111</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">EPETRUS</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">UraniumTest</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-May-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:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen</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=(noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">b3lyp/gen</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=Pyridine)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">POP=FULL</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">IOP(6/80=1)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pseudo=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="2"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="U"
                        id="a1"
                        x3="0.03866"
                        y3="0.2961"
                        z3="0.10906"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-3.26463"
                        y3="0.44186"
                        z3="0.62634"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-0.37714"
                        y3="3.31064"
                        z3="-0.50842"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-2.49149"
                        y3="0.73334"
                        z3="-1.58201"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.12339"
                        y3="2.78084"
                        z3="0.27375"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-0.61884"
                        y3="-2.68495"
                        z3="0.01275"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.17704"
                        y3="-1.91923"
                        z3="0.20036"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.7592"
                        y3="-0.17075"
                        z3="-1.47095"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.12621"
                        y3="0.43735"
                        z3="1.89252"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.69785"
                        y3="-2.11633"
                        z3="0.99108"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.7905"
                        y3="-1.72844"
                        z3="1.68886"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.57182"
                        y3="3.27715"
                        z3="0.74627"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.85344"
                        y3="1.41609"
                        z3="0.96304"/>
                  <atom elementType="O"
                        id="a14"
                        x3="1.55183"
                        y3="-1.50185"
                        z3="0.76754"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.23785"
                        y3="-1.89909"
                        z3="0.19429"/>
                  <atom elementType="O"
                        id="a16"
                        x3="2.30655"
                        y3="1.26389"
                        z3="0.16734"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.91538"
                        y3="1.26905"
                        z3="-0.5971"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-2.38888"
                        y3="0.38342"
                        z3="1.05196"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.49059"
                        y3="0.77527"
                        z3="1.94117"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-1.56934"
                        y3="1.01207"
                        z3="-1.7505"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.61553"
                        y3="1.89964"
                        z3="-2.15701"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
               </bondArray>
               <formula concise="H12O8U"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.0241099999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi" inline="InChI=1S/6H2O.2O.U/h6*1H2;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18;5;20;7;14;16;8;9;1/rA:21UHHHO3HO3O1O1HHHHO3HO3HOHO3H/rB:;;;s1s3;;s1s6;s1;s1;s7;;s5;;s1s11;s14;s1s13;s16;s2;s18;s1s4;s20;/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-13210.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=Urani.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=20GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(noeigentest) b3lyp/gen scrf=(smd,solvent=Pyridine) POP=FULL IO</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=171,74=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=171/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,80=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=171,74=-5,82=7/1,2,3</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=5,53=171/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,80=1/1</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">UraniumTest</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">238 1 1 1 16 1 16 16 16 1 1 1 1 16 1 16 1 16 1 16 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">238.0508000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 1 1 1 0 1 0 0 0 1 1 1 1 0 1 0 1 0 1 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 9 9 10 11 13 14 16 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 7 8 9 14 16 4 18 5 21 20 12 7 14 10 18 19 18 14 16 15 17 19 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">2.4955 2.5286 1.7982 1.7966 2.4405 2.4664 2.3579 0.9755 0.9782 2.4985 0.978 0.9762 0.966 2.5848 0.9671 2.4144 2.3889 2.5942 0.9783 0.9774 0.9783 0.9773 0.977 0.9773</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">5 5 5 5 5 7 7 7 7 8 8 8 9 9 14 4 5 2 1 1 3 7 1 1 6 1 1 7 1 1 1 6 6 11 1 1 13 2 2 9 10 4 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 7 7 7 9 9 10 14 14 14 14 14 14 16 16 16 18 18 18 18 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">7 8 9 14 16 8 9 14 16 9 14 16 14 16 16 18 21 20 3 12 12 14 6 10 10 18 19 18 6 11 15 11 15 15 13 17 17 10 19 10 19 21 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">147.0065 110.0299 81.3874 139.1141 70.5765 89.8237 89.3649 69.0786 141.7196 158.3417 78.3088 75.7703 81.1982 91.7235 73.2967 96.9897 110.5065 120.3821 120.2224 119.4686 107.2428 93.7698 114.1815 117.8378 107.9652 74.8497 97.0171 88.0662 74.7949 125.1679 125.1587 111.9534 103.4104 106.6616 126.4992 123.8093 106.7005 106.6567 106.238 77.2941 115.8196 106.6137 102.4154</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">183.9508</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.6857</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">7 7 8 8 9 9 14 14 16 16 5 5 8 8 9 9 14 14 16 16 5 5 7 7 8 8 14 14 16 16 5 5 5 7 7 7 8 8 8 9 9 9 16 16 16 5 5 7 7 8 8 9 9 14 14 18 4 4 21 21 5 2 14 14 7 7 7 1 6 1 7 7 7 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 6 6 6 6 6 7 7 9 10 10 10 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 4 18 18 5 5 21 20 7 7 14 14 14 10 10 18 18 18 18 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">3 12 3 12 3 12 3 12 3 12 6 10 6 10 6 10 6 10 6 10 18 19 18 19 18 19 18 19 18 19 6 11 15 6 11 15 6 11 15 6 11 15 6 11 15 13 17 13 17 13 17 13 17 13 17 20 10 19 1 12 20 21 1 10 1 11 15 18 18 10 2 9 19 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-84.6926 138.989 39.0524 -97.2659 -159.9857 63.696 134.3058 -2.0126 105.1002 -31.2182 176.9366 -54.7851 48.3096 176.5878 -110.047 18.2313 -29.2301 99.0482 -18.0696 110.2087 86.7094 78.9451 -61.5055 -69.2698 -149.4278 -157.1921 -130.427 -138.1913 156.7684 149.0041 168.4116 62.0068 -95.703 9.9342 -96.4706 105.8195 -84.4097 169.1855 11.4756 102.6388 -3.7661 -161.4759 -162.8738 90.7213 -66.9885 91.9172 -110.2996 -79.4846 78.2986 -150.431 7.3522 11.6744 169.4576 -68.604 89.1791 -17.6745 -88.4885 147.4112 22.0717 163.0516 -4.397 -114.4178 25.5683 -107.5667 -25.0075 97.2672 -148.2825 37.672 168.8356 78.9187 97.4518 -76.2339 -144.5784 118.9629</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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="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= 4560 NPrTT= 19337 LenC2= 4477 LenP2D= 13235.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 9 Len= 602</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 285 RedAO= T EigKep= 5.19D-05 NBF= 285</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285</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 62 out of a maximum of 126</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="57">0.00012 0.00023 0.00040 0.00093 0.00136 0.00143 0.00250 0.00293 0.00329 0.00419 0.00557 0.00642 0.00756 0.00860 0.01064 0.01399 0.01467 0.01754 0.01967 0.02739 0.03263 0.03987 0.04373 0.04775 0.05628 0.06074 0.06431 0.06662 0.07253 0.07353 0.07810 0.08036 0.08740 0.10356 0.10910 0.12010 0.13064 0.13607 0.14902 0.16189 0.16504 0.17301 0.31515 0.40155 0.49568 0.50170 0.50521 0.50773 0.51708 0.51823 0.51849 0.51909 0.52237 0.52252 0.52706 0.53772 0.59671</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.74493683D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00028905 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="143">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="143">4.71929 4.70551 3.31998 3.32224 4.70636 4.66491 4.85932 1.84523 1.84794 6.05850 1.84552 1.84785 1.84631 5.00749 1.84588 5.00134 5.11443 4.62574 1.84871 1.84797 1.84833 1.84812 1.84558 1.84530 2.61311 1.81110 1.40033 2.45783 1.26140 1.47518 1.71208 1.18765 2.40863 2.91966 1.48089 1.42489 1.47691 1.54023 1.24520 1.67283 1.64216 1.42442 2.16788 2.13744 1.86117 1.53022 2.15644 2.11476 1.87759 1.20481 1.56901 1.62086 1.31183 2.13458 2.12951 1.94088 2.02776 1.85731 2.22255 2.18019 1.86927 1.73400 1.87071 1.49217 1.95960 1.86782 0.94528 3.22617 2.90572 -1.63060 2.07915 0.16688 -2.40656 3.09322 0.51978 1.89265 -0.68078 1.49995 -1.07348 2.94558 -0.79715 1.05967 -2.68306 -1.86318 0.67727 -0.45250 2.08796 -0.18029 2.36016 1.58453 1.54470 -1.02273 -1.06256 -2.78698 -2.82681 -2.19000 -2.22983 2.84660 2.80678 3.07712 1.22753 -1.25336 0.13943 -1.71017 2.09213 -1.36431 3.06929 0.58839 1.90185 0.05225 -2.42864 -2.81115 1.62245 -0.85845 1.36203 -1.59847 -1.78789 1.53480 -3.04617 0.27652 -0.03956 -3.00005 -1.52156 1.80113 1.05459 -2.11161 2.13058 0.59499 -3.04022 0.50347 2.32964 0.39136 -2.21778 -0.33501 1.74809 -2.40741 0.43355 3.05798 1.27845 1.87064 -1.03508 -2.44001 1.52382</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="143">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="143">0.00004 -0.00009 0.00000 -0.00001 0.00002 0.00010 -0.00001 0.00000 -0.00001 -0.00054 0.00000 -0.00001 0.00000 0.00033 0.00000 -0.00030 -0.00020 0.00050 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00009 0.00000 -0.00010 -0.00007 -0.00001 0.00005 0.00006 0.00000 0.00006 0.00004 0.00005 0.00003 -0.00003 -0.00006 -0.00009 0.00016 -0.00006 -0.00004 0.00014 0.00002 -0.00007 -0.00014 0.00013 0.00002 0.00003 0.00005 -0.00033 -0.00012 -0.00014 0.00002 -0.00022 0.00053 0.00000 -0.00004 -0.00019 0.00002 -0.00014 0.00005 -0.00004 -0.00014 -0.00001 0.00025 -0.00019 0.00002 0.00042 0.00012 0.00028 -0.00001 0.00032 0.00003 0.00020 -0.00010 0.00034 0.00005 -0.00074 -0.00071 -0.00058 -0.00055 -0.00065 -0.00062 -0.00062 -0.00059 -0.00064 -0.00061 0.00010 0.00015 0.00004 0.00008 -0.00021 -0.00017 -0.00002 0.00002 0.00004 0.00008 0.00033 0.00065 0.00089 0.00019 0.00050 0.00075 0.00022 0.00054 0.00078 0.00022 0.00054 0.00078 0.00019 0.00050 0.00074 -0.00063 0.00107 -0.00068 0.00101 -0.00072 0.00098 -0.00064 0.00106 -0.00068 0.00101 0.00019 -0.00014 0.00005 -0.00019 0.00011 0.00008 0.00020 0.00052 0.00045 -0.00047 -0.00064 -0.00042 0.00042 0.00039 0.00001 -0.00034 -0.00036 -0.00041 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="143">-0.00005 0.00000 0.00000 0.00000 0.00003 0.00002 0.00024 0.00000 0.00000 0.00008 0.00000 0.00000 0.00000 0.00021 0.00000 -0.00001 0.00001 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00005 -0.00003 0.00003 0.00002 -0.00004 -0.00001 0.00002 -0.00005 -0.00003 0.00004 -0.00004 -0.00003 -0.00009 -0.00017 0.00005 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00006 -0.00004 -0.00001 -0.00005 0.00000 0.00017 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00011 -0.00001 0.00000 -0.00008 -0.00019 -0.00011 -0.00022 -0.00012 -0.00023 -0.00007 -0.00018 -0.00016 -0.00027 -0.00016 -0.00017 -0.00015 -0.00015 -0.00014 -0.00014 -0.00018 -0.00018 -0.00005 -0.00005 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00004 0.00005 0.00004 0.00006 0.00022 0.00005 0.00007 0.00023 0.00009 0.00011 0.00027 0.00009 0.00011 0.00027 0.00015 0.00017 0.00033 -0.00026 0.00053 -0.00032 0.00047 -0.00024 0.00056 -0.00024 0.00056 -0.00019 0.00060 0.00013 -0.00002 0.00001 0.00005 0.00015 0.00000 0.00018 0.00014 0.00014 -0.00012 -0.00015 -0.00004 0.00011 0.00011 0.00001 -0.00011 -0.00011 -0.00012 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="143">-0.00001 -0.00009 0.00000 -0.00001 0.00006 0.00012 0.00023 0.00000 0.00000 -0.00046 0.00000 0.00000 0.00000 0.00054 0.00000 -0.00031 -0.00020 0.00058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 -0.00001 -0.00012 -0.00002 -0.00004 0.00008 0.00008 -0.00005 0.00005 0.00006 -0.00001 0.00001 0.00001 -0.00010 -0.00012 0.00007 -0.00023 0.00002 0.00014 0.00002 -0.00012 -0.00014 0.00013 0.00002 0.00001 0.00004 -0.00039 -0.00017 -0.00016 -0.00003 -0.00022 0.00071 -0.00003 -0.00007 -0.00021 -0.00003 -0.00015 0.00005 -0.00005 -0.00017 -0.00002 0.00036 -0.00020 0.00001 0.00033 -0.00007 0.00017 -0.00024 0.00020 -0.00020 0.00013 -0.00028 0.00018 -0.00022 -0.00090 -0.00088 -0.00072 -0.00070 -0.00079 -0.00076 -0.00080 -0.00077 -0.00069 -0.00066 0.00011 0.00016 0.00005 0.00010 -0.00020 -0.00014 -0.00003 0.00003 0.00008 0.00013 0.00037 0.00071 0.00111 0.00023 0.00057 0.00097 0.00031 0.00065 0.00105 0.00031 0.00065 0.00105 0.00033 0.00067 0.00107 -0.00089 0.00160 -0.00101 0.00149 -0.00096 0.00153 -0.00088 0.00162 -0.00088 0.00162 0.00032 -0.00017 0.00007 -0.00013 0.00025 0.00008 0.00038 0.00066 0.00059 -0.00059 -0.00079 -0.00046 0.00053 0.00050 0.00002 -0.00045 -0.00047 -0.00053 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="143">4.71928 4.70542 3.31997 3.32223 4.70642 4.66503 4.85955 1.84523 1.84793 6.05803 1.84553 1.84784 1.84631 5.00803 1.84588 5.00103 5.11423 4.62631 1.84871 1.84797 1.84833 1.84812 1.84558 1.84530 2.61318 1.81104 1.40032 2.45771 1.26138 1.47514 1.71217 1.18773 2.40859 2.91971 1.48095 1.42488 1.47691 1.54025 1.24509 1.67270 1.64223 1.42419 2.16789 2.13757 1.86119 1.53010 2.15630 2.11489 1.87761 1.20483 1.56905 1.62047 1.31167 2.13442 2.12948 1.94067 2.02846 1.85728 2.22247 2.17998 1.86925 1.73385 1.87077 1.49212 1.95943 1.86780 0.94564 3.22597 2.90573 -1.63026 2.07908 0.16704 -2.40680 3.09342 0.51958 1.89278 -0.68106 1.50013 -1.07371 2.94468 -0.79803 1.05895 -2.68376 -1.86397 0.67651 -0.45330 2.08718 -0.18098 2.35950 1.58464 1.54487 -1.02269 -1.06246 -2.78718 -2.82695 -2.19003 -2.22980 2.84668 2.80691 3.07750 1.22824 -1.25225 0.13966 -1.70959 2.09310 -1.36400 3.06993 0.58944 1.90216 0.05290 -2.42759 -2.81081 1.62312 -0.85738 1.36113 -1.59687 -1.78890 1.53629 -3.04713 0.27806 -0.04043 -2.99843 -1.52243 1.80275 1.05491 -2.11177 2.13065 0.59486 -3.03997 0.50355 2.33002 0.39201 -2.21719 -0.33560 1.74730 -2.40788 0.43409 3.05848 1.27846 1.87018 -1.03555 -2.44053 1.52357</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">0.000010 0.000002 0.001373 0.000289</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.238349e-09</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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 9 9 10 11 13 14 16 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 7 8 9 14 16 4 18 5 21 20 12 7 14 10 18 19 18 14 16 15 17 19 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">2.4973 2.49 1.7569 1.7581 2.4905 2.4686 2.5714 0.9765 0.9779 3.206 0.9766 0.9778 0.977 2.6499 0.9768 2.6466 2.7064 2.4478 0.9783 0.9779 0.9781 0.978 0.9766 0.9765</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">5 5 5 5 5 7 7 7 7 8 8 8 9 9 14 4 5 2 1 1 3 7 1 1 6 1 1 7 1 1 1 6 6 11 1 1 13 2 2 9 10 4 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 7 7 7 9 9 10 14 14 14 14 14 14 16 16 16 18 18 18 18 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">7 8 9 14 16 8 9 14 16 9 14 16 14 16 16 18 21 20 3 12 12 14 6 10 10 18 19 18 6 11 15 11 15 15 13 17 17 10 19 10 19 21 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">149.7203 103.7686 80.233 140.8233 72.2728 84.5217 98.0952 68.0475 138.0044 167.2842 84.8486 81.64 84.6204 88.2488 71.3445 95.8458 94.089 81.6132 124.2102 122.4662 106.637 87.6752 123.5549 121.1671 107.5781 69.0307 89.8979 92.8685 75.1626 122.3024 122.012 111.2045 116.182 106.416 127.3426 124.9158 107.1014 99.3509 107.1839 85.4951 112.2771 107.0184 54.1607</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.846</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">7 7 8 8 9 9 14 14 16 16 5 5 8 8 9 9 14 14 16 16 5 5 7 7 8 8 14 14 16 16 5 5 5 7 7 7 8 8 8 9 9 9 16 16 16 5 5 7 7 8 8 9 9 14 14 18 4 4 21 21 5 2 14 14 7 7 7 1 6 1 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 6 6 6 6 6 7 7 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 4 18 18 5 5 21 20 7 7 14 14 14 10 10 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">3 12 3 12 3 12 3 12 3 12 6 10 6 10 6 10 6 10 6 10 18 19 18 19 18 19 18 19 18 19 6 11 15 6 11 15 6 11 15 6 11 15 6 11 15 13 17 13 17 13 17 13 17 13 17 20 10 19 1 12 20 21 1 10 1 11 15 18 18 10 2 9 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-93.4264 119.1266 9.5612 -137.8858 177.2285 29.7815 108.4411 -39.0059 85.9409 -61.5061 168.7693 -45.6733 60.7146 -153.728 -106.7525 38.8049 -25.9263 119.6312 -10.33 135.2275 90.787 88.5051 -58.5982 -60.8801 -159.6823 -161.9642 -125.4778 -127.7597 163.0983 160.8164 176.3063 70.3324 -71.8123 7.9886 -97.9853 119.87 -78.169 175.8571 33.7125 108.9679 2.994 -139.1507 -161.0668 92.9593 -49.1853 78.0384 -91.5854 -102.4385 87.9378 -174.5325 15.8437 -2.2663 -171.8901 -87.1789 103.1974 60.4237 -120.9862 122.0732 34.0906 -174.1917 28.8467 133.4787 22.423 -127.0696 -19.1949 100.1582 -137.9347 24.8406 175.2094 73.2495 107.1795 -59.3057 -139.802</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="20">5 7 8 9 14 16 18 20 2 3 4 6 10 11 12 13 15 17 19 21</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+G*</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">92</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">32</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">H and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - H</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">16.4140387</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">536.51662778</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - H</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">9.0605561</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">169.54492465</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - H</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">8.8318320</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">142.61559837</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F - H</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">7.0185163</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">60.39307602</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">G - H</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">12.8040884</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">-60.12998958</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <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=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="2"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="U"
                                 id="a1"
                                 x3="0.038663"
                                 y3="0.296095"
                                 z3="0.109061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-3.264627"
                                 y3="0.441862"
                                 z3="0.626336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="-0.377135"
                                 y3="3.310641"
                                 z3="-0.508424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-2.491494"
                                 y3="0.733343"
                                 z3="-1.582011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.123385"
                                 y3="2.780838"
                                 z3="0.273751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-0.618836"
                                 y3="-2.684945"
                                 z3="0.012747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.177044"
                                 y3="-1.919232"
                                 z3="0.200363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.759204"
                                 y3="-0.170752"
                                 z3="-1.470951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.126211"
                                 y3="0.437345"
                                 z3="1.892517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.697845"
                                 y3="-2.116328"
                                 z3="0.991084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.790497"
                                 y3="-1.728435"
                                 z3="1.68886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.571816"
                                 y3="3.277153"
                                 z3="0.746269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.853443"
                                 y3="1.416092"
                                 z3="0.963038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.551833"
                                 y3="-1.501853"
                                 z3="0.767537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.237849"
                                 y3="-1.899092"
                                 z3="0.194288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.306546"
                                 y3="1.263886"
                                 z3="0.16734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.915383"
                                 y3="1.269051"
                                 z3="-0.5971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.388877"
                                 y3="0.383422"
                                 z3="1.05196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.490586"
                                 y3="0.775267"
                                 z3="1.941171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.569336"
                                 y3="1.012073"
                                 z3="-1.750495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.615532"
                                 y3="1.899639"
                                 z3="-2.157006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H12O8U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.0241099999999</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/6H2O.2O.U/h6*1H2;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18;5;20;7;14;16;8;9;1/rA:21UHHHO3HO3O1O1HHHHO3HO3HOHO3H/rB:;;;s1s3;;s1s6;s1;s1;s7;;s5;;s1s11;s14;s1s13;s16;s2;s18;s1s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0366728 0.9714430 0.7765735</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-19.23876 -19.22818 -19.22740 -12.14710 -7.59455 -7.59027 -7.55560 -3.97968 -3.97966 -3.96318 -3.95979 -3.95318 -1.98017 -1.21778 -1.12480 -1.12147 -1.11272 -1.10729 -1.10615 -1.09478 -1.04408 -1.00641 -0.96383 -0.78075 -0.63557 -0.63083 -0.62921 -0.62643 -0.62502 -0.61177 -0.54093 -0.53030 -0.52081 -0.51021 -0.50001 -0.49477 -0.45010 -0.43865 -0.43451 -0.43255 -0.42849 -0.42323 -0.41467 -0.40901 -0.40430 -0.39656 -0.39510 -0.37758</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                            delimiter="|"
                            dictRef="x:label"
                            size="285">1   U  1S|2S|3S|4S|5S|6S|7S|8S|9S|10S|11PX|11PY|11PZ|12PX|12PY|12PZ|13PX|13PY|13PZ|14PX|14PY|14PZ|15PX|15PY|15PZ|16PX|16PY|16PZ|17PX|17PY|17PZ|18PX|18PY|18PZ|19PX|19PY|19PZ|20D 0|20D+1|20D-1|20D+2|20D-2|21D 0|21D+1|21D-1|21D+2|21D-2|22D 0|22D+1|22D-1|22D+2|22D-2|23D 0|23D+1|23D-1|23D+2|23D-2|24D 0|24D+1|24D-1|24D+2|24D-2|25F 0|25F+1|25F-1|25F+2|25F-2|25F+3|25F-3|26F 0|26F+1|26F-1|26F+2|26F-2|26F+3|26F-3|27F 0|27F+1|27F-1|27F+2|27F-2|27F+3|27F-3|28F 0|28F+1|28F-1|28F+2|28F-2|28F+3|28F-3|29G 0|29G+1|29G-1|29G+2|29G-2|29G+3|29G-3|29G+4|29G-4|30G 0|30G+1|30G-1|30G+2|30G-2|30G+3|30G-3|30G+4|30G-4|31G 0|31G+1|31G-1|31G+2|31G-2|31G+3|31G-3|31G+4|31G-4|2   H  1S|2S|3   H  1S|2S|4   H  1S|2S|5   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|6   H  1S|2S|7   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|8   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|9   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|15  H  1S|2S|16  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|17  H  1S|2S|18  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|19  H  1S|2S|20  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="285">0.00005 0.14451 -0.00013 -0.91431 2.18625 0.68636 1.26032 0.69287 0.05859 -0.01137 0.01431 0.01433 0.01411 0.04567 0.04569 0.04522 -0.44259 -0.44299 -0.43750 1.32421 1.32559 1.31008 1.10740 1.10690 1.11080 0.97790 0.98140 0.93096 0.94492 0.94475 0.88568 -0.05067 -0.02287 -0.24373 0.01116 0.00720 0.00354 0.76087 0.75412 0.75244 0.74817 0.74827 1.02787 1.02819 1.02804 1.02681 1.02670 0.30054 0.27336 0.26652 0.24217 0.24289 0.30444 0.26139 0.25200 0.13765 0.13472 -0.17717 -0.06547 0.00583 -0.04737 -0.04088 0.24235 0.15776 0.12710 0.04047 0.05393 0.01441 0.01575 0.28520 0.18690 0.15024 0.04780 0.06335 0.01692 0.01830 0.25639 0.19434 0.16952 0.05771 0.06808 0.03120 0.03251 -0.00392 0.02150 0.03200 0.01438 0.00957 0.00970 0.00634 0.00004 0.00004 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00008 -0.00007 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00328 0.00279 0.00216 0.00096 0.00115 0.00026 0.00028 0.00019 0.00019 0.45294 -0.02669 0.44498 -0.00845 0.44860 0.00228 1.99715 0.88536 1.02373 0.98536 0.95598 1.02172 0.65519 0.66870 0.60093 0.00288 0.07918 0.08414 0.07421 0.00267 0.00236 0.00778 0.00179 0.00526 0.45204 -0.03694 1.99716 0.88590 1.00514 0.96830 0.99663 1.02423 0.63768 0.63983 0.63189 0.02004 0.07177 0.06656 0.09094 0.00583 0.00397 0.00240 0.00155 0.00690 1.99810 0.93899 0.93044 0.92759 0.95007 1.11351 0.54744 0.56924 0.45758 0.13323 0.02222 0.01998 0.04774 0.00843 0.00733 0.00662 0.00190 0.00191 1.99810 0.93749 0.94052 0.93076 0.94107 1.11419 0.58333 0.58407 0.41316 0.13135 0.03287 0.02766 0.03376 0.00981 0.00764 0.00785 0.00047 0.00035 0.44844 -0.02746 0.44208 -0.03093 0.44284 -0.02266 0.44326 -0.03044 1.99711 0.88323 1.01430 1.07175 0.88497 1.01512 0.66637 0.71710 0.54980 0.06823 0.09142 0.10272 0.08189 0.00452 0.00639 0.00315 0.00174 0.00344 0.44137 -0.02700 1.99710 0.88240 0.96647 1.12871 0.87654 1.01485 0.65212 0.73966 0.53945 0.06374 0.08874 0.10379 0.07288 0.00110 0.01319 0.00048 0.00303 0.00122 0.44079 -0.02289 1.99716 0.88883 0.94335 1.10021 0.91340 1.01684 0.61602 0.71722 0.57541 0.03742 0.09791 0.11194 0.08819 0.00485 0.00438 0.00410 0.00613 0.00134 0.44426 -0.00708 1.99714 0.89008 0.93720 0.94692 1.07257 1.01354 0.59933 0.59793 0.71471 0.02559 0.05842 0.06461 0.11104 0.00339 0.00164 0.00317 0.01098 0.00174 0.44465 -0.01686</matrix>
                  </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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="21">U H H H O H O O O H H H H O H O H O H O H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="21">3.062414 0.573748 0.563474 0.549117 -1.054406 0.584903 -1.056694 -0.682316 -0.694455 0.579019 0.588851 0.579822 0.587177 -1.163242 0.585629 -1.145463 0.582106 -1.124704 0.562817 -1.050008 0.572212</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                     </module>
                     <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="9">1 5 7 8 9 14 16 18 20</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="9">U O O O O O O O O</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="9">3.062414 0.088889 0.107227 -0.682316 -0.694455 0.011238 0.023819 0.011861 0.071321</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0675 5.0450 2.4752</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6199</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-24.8947 -32.4393 -71.0323</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3277 6.3940 -11.6636</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.8941 10.3494 -28.2435 -3.3277 6.3940 -11.6636</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.6753 -27.0150 -22.1036 18.2585 1.4251 7.0321 -8.7963 -9.9553 -10.1579 11.8776</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-270.9418 -321.1525 -442.4187 -9.0680 -2.3713 15.4364 -37.1980 8.2902 -21.8769 -144.4729 -103.9472 -128.6453 -16.5966 37.4730 -30.5455</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="2"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="U"
                                 id="a1"
                                 x3="0.05836"
                                 y3="0.262792"
                                 z3="0.197495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-3.235691"
                                 y3="0.227162"
                                 z3="0.436375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="-0.069369"
                                 y3="3.291187"
                                 z3="-0.669422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-2.411535"
                                 y3="1.921442"
                                 z3="-1.313622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.085186"
                                 y3="2.755524"
                                 z3="0.148547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-0.605033"
                                 y3="-2.802293"
                                 z3="0.099941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.0715"
                                 y3="-1.955708"
                                 z3="0.242355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.463537"
                                 y3="-0.165282"
                                 z3="-1.457535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.023233"
                                 y3="0.593459"
                                 z3="1.923813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.820703"
                                 y3="-2.129374"
                                 z3="0.844573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.85808"
                                 y3="-1.767216"
                                 z3="1.747891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.286287"
                                 y3="3.31672"
                                 z3="0.857937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.867466"
                                 y3="1.52607"
                                 z3="0.898725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.627606"
                                 y3="-1.568864"
                                 z3="0.818055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.42314"
                                 y3="-1.772327"
                                 z3="0.286642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.362445"
                                 y3="1.147607"
                                 z3="0.151723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.883215"
                                 y3="1.311247"
                                 z3="-0.659742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.422846"
                                 y3="0.23953"
                                 z3="0.977293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.68144"
                                 y3="0.505753"
                                 z3="1.880664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.726906"
                                 y3="1.237341"
                                 z3="-1.444212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.638833"
                                 y3="1.101302"
                                 z3="-2.407161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H12O8U"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.0241099999999</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1S/6H2O.2O.U/h6*1H2;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18;5;20;7;14;16;8;9;1/rA:21UHHHO3HO3O1O1HHHHO3HO3HOHOH/rB:;;;s1s3;;s1s6;s1;s1;s7;;s5;;s1s11;s14;s1s13;s16;s2;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 3.302894 0.000000 3.152623 4.542756 0.000000 3.336911 2.571441 2.788716 0.000000 2.497341 4.049832 0.977885 2.871503 0.000000 3.137572 4.026307 6.165173 5.251218 5.582287 0.000000 2.490048 3.079982 5.418995 4.387374 4.814283 0.977026 0.000000 1.756855 4.174350 3.585009 3.555442 3.378121 3.243671 2.907162 0.000000 1.758052 3.601004 3.743151 4.262935 2.799615 3.905427 3.244071 3.493289 0.000000 3.109992 2.778862 5.894220 4.627742 5.230554 1.576437 0.976797 3.791453 3.461022 0.000000 3.124684 5.625310 5.928398 6.419398 5.175844 3.139116 3.299183 3.845218 2.995062 3.805336 0.000000 3.132828 4.703979 1.568428 3.733726 0.977838 6.229875 5.479145 4.185351 2.936230 5.839480 5.395272 0.000000 3.158904 6.256953 3.768252 5.737478 3.285191 5.606339 5.298024 3.767162 3.163896 5.945094 3.547630 3.141748 0.000000 2.490500 5.198369 5.358396 5.748125 4.699173 2.649850 2.786799 2.916061 2.910731 3.493667 0.978293 5.066524 3.335024 0.000000 3.121192 6.003561 5.724145 6.291173 5.178050 3.203985 3.499729 3.076491 3.746575 4.295227 1.566706 5.548957 3.384006 0.978096 0.000000 2.468562 5.680438 3.344089 5.053409 2.928533 4.940680 4.629337 2.814115 2.986520 5.358860 3.361299 3.084514 0.977902 2.891921 2.923680 0.000000 3.132717 6.310128 3.554997 5.369756 3.398628 5.446669 5.208315 2.944733 3.920392 6.018943 4.040363 3.615150 1.573282 3.472100 3.258180 0.977985 0.000000 2.600963 0.976454 4.190840 2.842050 3.532944 3.650600 2.680548 3.797824 2.646595 2.447834 4.790320 4.101554 5.445068 4.438671 5.292272 4.940160 5.655328 0.000000 3.224685 1.571870 4.591786 3.504352 3.847367 4.292506 3.366713 4.635163 2.706438 2.959433 5.078509 4.213658 5.726746 4.899087 5.812684 5.370474 6.169916 0.976639 0.000000 2.613833 2.614096 2.750639 0.976610 2.745361 4.467846 3.670098 2.601070 3.849826 4.072112 5.662950 3.698196 5.165363 4.923960 5.410808 4.390655 4.676972 2.709916 3.535697 0.000000 3.219906 3.376355 3.206018 1.570200 3.417881 4.753141 4.084985 2.631726 4.666658 4.587386 6.141763 4.390333 5.605001 5.310501 5.658086 4.749764 4.852470 3.579365 4.452769 0.976491 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0682223 0.9783085 0.7480063</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="8">Defaulting to unpruned grid for atomic number 92.</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= 325 325 325 325 325 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Pyridine</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">12.978000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.278590</scalar>
                  </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= 4560 NPrTT= 19337 LenC2= 4476 LenP2D= 13193.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 9 Len= 602</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 285 RedAO= T EigKep= 4.10D-05 NBF= 285</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285</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="8">Defaulting to unpruned grid for atomic number 92.</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= 325 325 325 325 325 MxSgAt= 21 MxSgA2= 21.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.46723582770</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.97625033893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.490985488771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.52175415589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.545503816962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.89218677085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.370432614953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.93981734635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047630575504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.94211661759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002299271239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.94367833304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001561715449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.94380659785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128264807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.94381023163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003633784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.94381259023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002358597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.94381701612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004425896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.94381838241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001366288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.94381845768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.94381846090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.94381846126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.94381846138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.94381846139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1085.94381846</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">7.541189366282e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.329282703576e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.511090270851e+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 R1 ints in memory in canonical form, NReq=850425147.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      345936 IEndB=      345936 NGot=  2684354560 MDV=  1853503235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1853503235 LenY=  1853395210</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=  40755 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.65675843e-02 1.98485695e+00 9.73803472e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">92 1 1 1 8 1 8 8 8 1 1 1 1 8 1 8 1 8 1 8 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022698146 -0.022470012 0.011058482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003324633 -0.000000113 0.001162040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002180941 0.004499717 0.002080071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002226567 0.004394780 -0.005618035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004998957 -0.004448634 -0.005920736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003230414 -0.010898750 -0.000979314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003446451 0.017251926 -0.010181621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018767441 0.010534436 0.025390079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014160852 0.002808006 -0.027859100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005400509 -0.002718108 0.007539146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000766852 0.000181170 0.000525794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000568231 0.002726464 0.000098686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000541345 0.000582652 0.000889048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003231274 -0.003267215 0.002930856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046281 0.000942146 -0.001005312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000528299 0.002365709 0.005005734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587354 -0.001008315 -0.001199470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008381421 0.000668844 -0.008536719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001327709 -0.000282980 -0.000298102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005315795 -0.001542905 0.007893983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002097850 -0.000318819 -0.002975508</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027859100</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008334450</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.96838197584</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.96838321157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001235733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.96838321560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.96838323045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.96838323065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.96838323073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.96838323074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.96838323077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1085.96838323</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.542635215863e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.332022177075e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.512608112240e+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 R1 ints in memory in canonical form, NReq=850342186.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      345936 IEndB=      345936 NGot=  2684354560 MDV=  1853503235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1853503235 LenY=  1853395210</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=  40755 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="285">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285</array>
                     <array dataType="xsd:string" dictRef="x:label" size="285">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.542635215863D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT72920S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-10T18:21:04.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Lowdin atomic charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">U H H H O H O O O H H H H O H O H O H O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.251279 0.000000 0.000000 0.000000 0.333261 0.000000 0.326021 -0.088088 -0.097359 0.000000 0.000000 0.000000 0.000000 0.356338 0.000000 0.345719 0.000000 0.270023 0.000000 0.302805 0.000000</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">18  O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5D-2</scalar>
                           <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  O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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="285">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="285">1   U  1S|2S|3S|4S|5S|6S|7S|8S|9S|10S|11PX|11PY|11PZ|12PX|12PY|12PZ|13PX|13PY|13PZ|14PX|14PY|14PZ|15PX|15PY|15PZ|16PX|16PY|16PZ|17PX|17PY|17PZ|18PX|18PY|18PZ|19PX|19PY|19PZ|20D 0|20D+1|20D-1|20D+2|20D-2|21D 0|21D+1|21D-1|21D+2|21D-2|22D 0|22D+1|22D-1|22D+2|22D-2|23D 0|23D+1|23D-1|23D+2|23D-2|24D 0|24D+1|24D-1|24D+2|24D-2|25F 0|25F+1|25F-1|25F+2|25F-2|25F+3|25F-3|26F 0|26F+1|26F-1|26F+2|26F-2|26F+3|26F-3|27F 0|27F+1|27F-1|27F+2|27F-2|27F+3|27F-3|28F 0|28F+1|28F-1|28F+2|28F-2|28F+3|28F-3|29G 0|29G+1|29G-1|29G+2|29G-2|29G+3|29G-3|29G+4|29G-4|30G 0|30G+1|30G-1|30G+2|30G-2|30G+3|30G-3|30G+4|30G-4|31G 0|31G+1|31G-1|31G+2|31G-2|31G+3|31G-3|31G+4|31G-4|2   H  1S|2S|3   H  1S|2S|4   H  1S|2S|5   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|6   H  1S|2S|7   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|8   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|9   O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|15  H  1S|2S|16  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|17  H  1S|2S|18  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|19  H  1S|2S|20  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="285">0.00005 0.14452 -0.00013 -0.91441 2.18641 0.68647 1.26004 0.68580 0.28701 -0.02597 0.01432 0.01433 0.01401 0.04568 0.04567 0.04508 -0.44278 -0.44290 -0.43566 1.32483 1.32531 1.30491 1.10707 1.10691 1.11151 0.98047 0.98110 0.91644 0.94766 0.94491 0.86184 -0.02985 -0.04258 -0.28227 0.00665 0.00617 -0.00065 0.76382 0.75314 0.75381 0.74778 0.74786 1.02761 1.02825 1.02813 1.02662 1.02656 0.31414 0.27045 0.27351 0.24041 0.24127 0.30346 0.26729 0.26620 0.12913 0.12628 -0.24915 -0.03374 -0.02312 -0.05311 -0.02829 0.27917 0.12733 0.16367 0.02556 0.03341 0.01303 0.01311 0.33352 0.15429 0.19661 0.03078 0.03991 0.01520 0.01519 0.28537 0.18023 0.20290 0.04132 0.04853 0.03071 0.02885 -0.03227 0.02546 0.01584 0.00771 0.00841 0.00721 0.00037 0.00005 0.00004 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00008 -0.00007 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00426 0.00283 0.00325 0.00094 0.00103 0.00014 0.00013 0.00018 0.00019 0.44752 -0.01791 0.44401 -0.01973 0.44909 -0.02260 1.99715 0.88467 1.10741 0.97280 0.88360 1.02667 0.72085 0.66341 0.54343 -0.00500 0.10407 0.09533 0.08001 0.00121 0.00224 0.01147 0.00211 0.00276 0.44549 -0.03801 1.99717 0.88283 0.96326 0.94696 1.05584 1.03602 0.61086 0.63382 0.68201 -0.01070 0.07009 0.09421 0.09479 0.00293 0.00536 0.00166 0.00434 0.00533 1.99817 0.93646 0.93508 0.93691 0.95695 1.12542 0.57030 0.56958 0.42328 0.09880 0.02748 0.02034 0.01557 0.01004 0.00846 0.00841 0.00118 0.00122 1.99816 0.93658 0.93846 0.93648 0.95366 1.12448 0.58192 0.57528 0.40561 0.08085 0.02621 0.02149 0.02187 0.01063 0.00861 0.00881 0.00061 0.00049 0.44326 -0.00927 0.44294 -0.02703 0.44523 -0.03459 0.44230 -0.03448 1.99711 0.88456 0.98034 1.09889 0.88804 1.01461 0.64018 0.73549 0.54980 0.05424 0.07978 0.10988 0.06392 0.00527 0.00694 0.00144 0.00410 0.00182 0.44275 -0.01598 1.99709 0.88203 0.99574 1.09969 0.87667 1.01350 0.67514 0.71631 0.54333 0.04550 0.09537 0.09635 0.08107 0.00117 0.01012 0.00316 0.00158 0.00258 0.44136 -0.02288 1.99714 0.88634 0.95073 1.11702 0.89295 1.01664 0.63824 0.73159 0.55185 0.02281 0.09882 0.11804 0.07557 0.00428 0.00796 0.00180 0.00468 0.00120 0.44610 -0.01142 1.99714 0.88760 1.01679 1.02435 0.91712 1.01505 0.66737 0.66318 0.58884 0.01987 0.11329 0.10120 0.08987 0.01200 0.00030 0.00039 0.00054 0.00698 0.44695 -0.01074</matrix>
                     </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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">U H H H O H O O O H H H H O H O H O H O H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">3.009492 0.570391 0.575720 0.573507 -1.094196 0.592519 -1.076783 -0.643640 -0.630175 0.566013 0.584087 0.589357 0.592174 -1.116382 0.573225 -1.136407 0.581520 -1.117653 0.565314 -1.121879 0.563796</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                        </module>
                        <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="9">1 5 7 8 9 14 16 18 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="9">U O O O O O O O O</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="9">3.009492 0.070881 0.081749 -0.643640 -0.630175 0.040930 0.037287 0.018052 0.015424</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Lowdin atomic 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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">U H H H O H O O O H H H H O H O H O H O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.262599 0.000000 0.000000 0.000000 0.328188 0.000000 0.329613 -0.074830 -0.076465 0.000000 0.000000 0.000000 0.000000 0.336510 0.000000 0.344571 0.000000 0.278651 0.000000 0.271163 0.000000</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.78424928e-02 1.96503381e+00 8.18054266e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2233 4.9946 2.0793</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4147</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-24.6312 -32.2821 -66.3286</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7749 4.2700 -10.8582</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.4495 8.7985 -25.2480 -0.7749 4.2700 -10.8582</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.3167 -20.6068 -49.8949 14.5989 1.2717 5.6610 -11.2675 -9.3582 -7.1074 9.8033</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-294.4160 -316.0852 -365.7260 2.4154 -34.8479 42.1580 -3.9039 11.0074 -16.2319 -126.8715 -99.4268 -135.5165 -28.4070 28.2095 -26.1613</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">-1085.9683832</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.247E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.436E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.2297759,6.5414598,-18.7712357,-0.5761373,3.1746189,-8.0728305</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(H12O8U1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3297917 0.8659176 0.1460482</array>
               </module>
            </module>
            <molecule formalCharge="2" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="U"
                        id="a1"
                        x3="0.05836017"
                        y3="0.26279231"
                        z3="0.19749509">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005905 -0.000000328 0.000002676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006836 -0.000010485 -0.000010453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009883 -0.000008369 -0.000018631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004246 -0.000011323 -0.000018640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010056 0.000002356 -0.000009140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008727 -0.000000092 0.000009438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007552 -0.000011193 0.000008073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003620 -0.000004866 0.000008289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007192 0.000012980 -0.000007679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006324 0.000007184 0.000011175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006060 0.000014736 0.000014140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010959 0.000004030 -0.000013894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007148 0.000014454 0.000001196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009519 0.000013772 0.000016944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008023 0.000009262 0.000019223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001071 0.000001679 -0.000000871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001904 0.000010104 0.000003061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001008 -0.000002717 -0.000001280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001728 -0.000005040 -0.000004860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003092 -0.000021910 -0.000001610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005388 -0.000014234 -0.000007157</array>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a2"
                        x3="-3.23569104"
                        y3="0.22716198"
                        z3="0.43637503"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-0.06936858"
                        y3="3.29118688"
                        z3="-0.66942228"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-2.41153524"
                        y3="1.92144248"
                        z3="-1.31362154"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.08518642"
                        y3="2.75552356"
                        z3="0.14854739"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-0.60503259"
                        y3="-2.80229334"
                        z3="0.09994074"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.0715002"
                        y3="-1.95570814"
                        z3="0.24235451"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.46353686"
                        y3="-0.16528185"
                        z3="-1.45753517"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.02323256"
                        y3="0.59345886"
                        z3="1.92381311"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.82070332"
                        y3="-2.12937379"
                        z3="0.84457294"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.8580795"
                        y3="-1.76721632"
                        z3="1.74789123"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.28628686"
                        y3="3.31672045"
                        z3="0.85793657"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.86746648"
                        y3="1.52607009"
                        z3="0.89872498"/>
                  <atom elementType="O"
                        id="a14"
                        x3="1.62760551"
                        y3="-1.56886435"
                        z3="0.81805474"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.42313996"
                        y3="-1.77232716"
                        z3="0.28664238"/>
                  <atom elementType="O"
                        id="a16"
                        x3="2.36244517"
                        y3="1.1476071"
                        z3="0.15172283"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.8832148"
                        y3="1.31124672"
                        z3="-0.65974189"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-2.42284555"
                        y3="0.23952967"
                        z3="0.97729312"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.6814402"
                        y3="0.50575269"
                        z3="1.88066374"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-1.72690611"
                        y3="1.23734062"
                        z3="-1.44421167"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.6388326"
                        y3="1.10130155"
                        z3="-2.40716083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.0241099999999</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/6H2O.2O.U/h6*1H2;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18;5;20;7;14;16;8;9;1/rA:21UHHHO3HO3O1O1HHHHO3HO3HOHOH/rB:;;;s1s3;;s1s6;s1;s1;s7;;s5;;s1s11;s14;s1s13;s16;s2;s18;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
