<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000089084</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="1.7315" y3="0.4815" z3="0.4808"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.7658"
                        y3="-1.6127"
                        z3="0.5381"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.1706"
                        y3="1.4728"
                        z3="-0.1522"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.9869"
                        y3="-0.0270"
                        z3="0.0182"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5959"
                        y3="0.3811"
                        z3="0.2239"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8248"
                        y3="-0.5196"
                        z3="0.1362"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.6861"
                        y3="-0.3970"
                        z3="0.4292"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.8411"
                        y3="-0.4821"
                        z3="-1.4258"/>
                  <atom elementType="C" id="a9" x3="4.0497" y3="1.0508" z3="0.1684"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.1158"
                        y3="0.2447"
                        z3="-0.1129"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.3541"
                        y3="-0.5925"
                        z3="-0.3039"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.2766"
                        y3="-0.8772"
                        z3="0.6482"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.4985"
                        y3="0.9604"
                        z3="-0.7018"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.7105"
                        y3="1.0801"
                        z3="1.0604"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.9414"
                        y3="-1.0848"
                        z3="1.0680"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.6970"
                        y3="-1.2385"
                        z3="-0.6815"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.8117"
                        y3="-0.7696"
                        z3="-1.8436"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1767"
                        y3="-1.3451"
                        z3="-1.5281"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.4210"
                        y3="0.3172"
                        z3="-2.0469"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.0313"
                        y3="0.6921"
                        z3="-0.1558"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.1217"
                        y3="1.3717"
                        z3="1.2132"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.7892"
                        y3="1.9401"
                        z3="-0.4161"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.2174"
                        y3="0.0578"
                        z3="-0.4704"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.5316"
                        y3="-1.1929"
                        z3="0.5917"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.2274"
                        y3="-1.2407"
                        z3="-1.1744"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <formula concise="C 8 H 14 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14O3/c1-6(2)11-8(10)5-4-7(3)9/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,6,5,4,10,7,3,2,1/E:(1,2)/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCCC3CCC3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s1s2s5;s4;s4;s3s6;s10;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;/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-26087.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=000089084.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000089084</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 4 4 4 5 5 5 5 6 6 6 8 8 8 9 9 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">4 7 7 10 8 9 12 6 7 13 14 10 15 16 17 18 19 20 21 22 11 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4313 1.3665 1.2232 1.23 1.521 1.5211 1.0971 1.5262 1.5136 1.0964 1.0961 1.5208 1.096 1.0963 1.0951 1.0939 1.096 1.0942 1.0953 1.0956 1.5069 1.0936 1.0927 1.0927</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">4 1 1 1 8 8 9 6 6 6 7 7 13 5 5 5 10 10 15 1 1 2 4 4 4 17 17 18 4 4 4 20 20 21 3 3 6 10 10 10 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">7 8 9 12 9 12 12 7 13 14 13 14 14 10 15 16 15 16 16 2 5 5 17 18 19 18 19 19 20 21 22 21 22 22 6 11 11 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">115.4934 109.2118 109.2196 108.7432 111.8839 109.7915 107.9325 112.7311 109.5639 109.635 108.1134 108.2317 108.463 113.3508 109.9469 109.6342 107.9448 107.8396 107.9607 125.8563 108.8196 125.3228 110.8416 112.5225 110.8883 107.1882 108.3602 106.8312 111.4235 110.3469 110.875 108.6439 108.7425 106.6609 123.015 120.9357 116.0479 109.7329 109.5637 109.5887 108.8616 108.8444 110.2323</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">7 7 7 4 4 1 1 1 9 9 9 12 12 12 1 1 1 8 8 8 12 12 12 7 7 7 13 13 13 14 14 14 6 6 13 13 14 14 5 5 15 15 16 16 3 3 3 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">4 4 4 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">8 9 12 2 5 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 15 16 10 15 16 10 15 16 1 2 1 2 1 2 3 11 3 11 3 11 23 24 25 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">58.6726 -178.6785 -61.1218 29.9953 -150.3932 173.5199 -66.4686 53.1196 52.4794 172.4909 -67.9209 -67.3341 52.6774 172.2656 178.7806 57.9986 -59.951 -60.1834 179.0345 61.085 60.7146 -60.0675 -178.017 -178.2257 60.8649 -57.6749 -57.7871 -178.6965 62.7637 61.1359 -59.7735 -178.3133 179.3169 -1.069 58.0498 -122.3361 -59.2448 120.3693 -4.4432 175.9818 117.5891 -61.9859 -126.0049 54.4201 0.1785 -119.2914 119.6426 179.763 60.2931 -60.7728</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">127</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4107 LenP2D= 13973.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 138 RedAO= T EigKep= 3.01D-03 NBF= 138</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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 22 out of a maximum of 127</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="69">0.00075 0.00160 0.00203 0.00363 0.00486 0.00559 0.00769 0.02266 0.02521 0.03754 0.03931 0.04012 0.04565 0.05209 0.05385 0.05441 0.05628 0.05697 0.05726 0.05811 0.06938 0.07361 0.07912 0.09464 0.09748 0.12778 0.13039 0.13829 0.15765 0.15947 0.15967 0.16016 0.16070 0.16125 0.16213 0.16709 0.16929 0.19161 0.21977 0.22214 0.24423 0.24955 0.25421 0.26397 0.27202 0.30084 0.30153 0.30604 0.30754 0.31692 0.32860 0.33895 0.34030 0.34088 0.34114 0.34134 0.34169 0.34213 0.34251 0.34336 0.34372 0.34454 0.34497 0.34575 0.35486 0.41223 0.52323 0.87997 0.92864</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.78745421D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00141363 0.00000235 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000229 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="117">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="117">2.85790 2.63177 2.37355 2.38167 2.90080 2.89102 2.09020 2.90484 2.86958 2.09610 2.08425 2.89229 2.09188 2.10014 2.08911 2.08409 2.08709 2.08831 2.08512 2.08655 2.87874 2.08067 2.09364 2.08833 2.04487 1.89796 1.83566 1.86460 1.99187 1.91982 1.94715 1.95876 1.89250 1.96033 1.89157 1.91018 1.84576 1.97809 1.95354 1.89982 1.91121 1.87764 1.83652 2.15702 1.93136 2.19466 1.91777 1.93435 1.92954 1.88684 1.89070 1.90358 1.91793 1.93612 1.93129 1.89296 1.89217 1.89230 2.12824 2.12501 2.02989 1.92722 1.90739 1.94351 1.89343 1.92265 1.86799 1.43366 -2.70914 -0.63777 0.04640 -3.07823 3.11319 -1.08574 1.02716 1.07014 -3.12878 -1.01588 -1.13362 0.95064 3.06354 3.12704 1.03394 -1.06710 -1.07748 3.11261 1.01157 1.11193 -0.98116 -3.08220 -2.67576 1.43539 -0.58722 -0.58685 -2.75889 1.50168 1.44644 -0.72560 -2.74821 -2.76041 0.39859 1.43333 -1.69086 -0.57169 2.58731 0.26240 -2.89000 2.45722 -0.69518 -1.83877 1.29202 0.27963 -1.80180 2.42138 -2.85119 1.35057 -0.70944</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="117">-0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="117">-0.00006 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00013 0.00002 0.00000 -0.00011 0.00004 -0.00003 0.00000 -0.00004 0.00001 -0.00004 -0.00001 0.00002 -0.00011 -0.00002 0.00004 -0.00002 -0.00007 0.00016 -0.00011 -0.00001 -0.00010 0.00000 0.00007 0.00000 -0.00006 0.00005 0.00005 0.00002 -0.00006 -0.00003 -0.00001 0.00002 -0.00014 0.00021 -0.00004 0.00004 -0.00003 -0.00002 -0.00011 0.00009 0.00004 0.00008 -0.00010 0.00000 0.00001 0.00002 -0.00012 0.00008 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00009 -0.00018 0.00034 -0.00014 0.00012 -0.00008 0.00001 -0.00010 -0.00007 -0.00028 -0.00003 -0.00029 -0.00021 -0.00013 -0.00019 -0.00011 -0.00003 -0.00021 -0.00013 -0.00005 0.00045 0.00033 0.00040 0.00051 0.00039 0.00046 0.00049 0.00037 0.00044 0.00040 0.00062 0.00066 0.00042 0.00064 0.00068 0.00034 0.00056 0.00060 0.00005 0.00031 0.00009 0.00035 0.00012 0.00038 0.00018 0.00043 0.00003 0.00028 0.00003 0.00028 0.00198 0.00231 0.00231 0.00173 0.00206 0.00206</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="117">0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00000 0.00003 0.00007 -0.00002 0.00002 -0.00004 0.00004 -0.00002 0.00001 0.00005 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00004 0.00004 -0.00003 0.00003 -0.00017 0.00010 -0.00002 0.00005 -0.00001 0.00005 0.00005 0.00012 0.00001 0.00005 -0.00006 -0.00016 0.00007 0.00003 0.00004 -0.00010 0.00010 -0.00014 -0.00004 0.00000 0.00004 0.00008 0.00003 0.00007 -0.00008 -0.00003 -0.00007 0.00001 0.00006 -0.00005 0.00002 0.00000 -0.00003 0.00011 -0.00019 0.00009 0.00004 0.00001 0.00015 -0.00020 -0.00003 0.00003 0.00010 0.00012 0.00022 -0.00002 -0.00028 0.00053 0.00050 0.00048 0.00049 0.00046 0.00043 0.00040 0.00037 0.00034 0.00026 0.00020 0.00023 0.00015 0.00008 0.00012 0.00021 0.00014 0.00018 0.00091 0.00097 0.00110 0.00108 0.00114 0.00127 0.00095 0.00102 0.00115 0.00011 -0.00016 -0.00010 -0.00037 0.00010 -0.00017 -0.00063 -0.00030 -0.00062 -0.00029 -0.00079 -0.00046 0.00129 0.00151 0.00138 0.00096 0.00118 0.00105</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="117">-0.00004 0.00001 -0.00005 0.00007 -0.00004 0.00003 -0.00001 0.00002 -0.00007 0.00000 0.00002 -0.00015 0.00008 -0.00006 0.00001 0.00000 0.00004 -0.00005 0.00000 0.00003 -0.00010 0.00002 0.00008 -0.00005 -0.00004 -0.00002 -0.00001 -0.00003 -0.00006 -0.00001 0.00012 0.00004 0.00006 0.00006 0.00010 -0.00005 -0.00022 0.00003 0.00002 0.00006 -0.00024 0.00031 -0.00018 0.00000 -0.00003 0.00003 -0.00002 0.00012 0.00011 -0.00001 -0.00013 -0.00008 0.00002 0.00008 -0.00017 0.00010 0.00001 -0.00003 0.00011 -0.00020 0.00009 -0.00005 -0.00017 0.00050 -0.00034 0.00009 -0.00005 0.00010 0.00002 0.00014 -0.00030 -0.00032 0.00024 0.00029 0.00035 0.00029 0.00034 0.00040 0.00019 0.00024 0.00029 0.00071 0.00053 0.00063 0.00066 0.00047 0.00058 0.00070 0.00051 0.00062 0.00131 0.00159 0.00177 0.00150 0.00178 0.00195 0.00130 0.00158 0.00175 0.00015 0.00014 -0.00001 -0.00002 0.00022 0.00021 -0.00045 0.00013 -0.00059 -0.00001 -0.00076 -0.00018 0.00327 0.00382 0.00369 0.00269 0.00324 0.00311</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="117">2.85786 2.63179 2.37350 2.38175 2.90076 2.89106 2.09019 2.90486 2.86951 2.09610 2.08427 2.89214 2.09197 2.10009 2.08912 2.08409 2.08714 2.08825 2.08512 2.08658 2.87863 2.08069 2.09372 2.08827 2.04483 1.89795 1.83565 1.86457 1.99182 1.91981 1.94727 1.95880 1.89256 1.96038 1.89167 1.91013 1.84554 1.97812 1.95356 1.89988 1.91097 1.87796 1.83634 2.15702 1.93134 2.19469 1.91774 1.93447 1.92965 1.88683 1.89057 1.90350 1.91795 1.93620 1.93112 1.89306 1.89218 1.89226 2.12835 2.12481 2.02998 1.92717 1.90722 1.94400 1.89309 1.92274 1.86794 1.43377 -2.70912 -0.63763 0.04610 -3.07854 3.11342 -1.08545 1.02751 1.07044 -3.12844 -1.01548 -1.13343 0.95087 3.06384 3.12775 1.03447 -1.06647 -1.07682 3.11308 1.01215 1.11263 -0.98065 -3.08159 -2.67445 1.43698 -0.58546 -0.58535 -2.75711 1.50364 1.44773 -0.72402 -2.74646 -2.76025 0.39874 1.43332 -1.69088 -0.57147 2.58752 0.26195 -2.88987 2.45663 -0.69519 -1.83952 1.29184 0.28289 -1.79798 2.42507 -2.84850 1.35381 -0.70632</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">0.000038 0.000012 0.006652 0.001414</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.135484e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 4 4 4 5 5 5 5 6 6 6 8 8 8 9 9 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">4 7 7 10 8 9 12 6 7 13 14 10 15 16 17 18 19 20 21 22 11 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.5123 1.3927 1.256 1.2603 1.535 1.5299 1.1061 1.5372 1.5185 1.1092 1.1029 1.5305 1.107 1.1113 1.1055 1.1029 1.1044 1.1051 1.1034 1.1042 1.5234 1.101 1.1079 1.1051</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">4 1 1 1 8 8 9 6 6 6 7 7 13 5 5 5 10 10 15 1 1 2 4 4 4 17 17 18 4 4 4 20 20 21 3 3 6 10 10 10 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">7 8 9 12 9 12 12 7 13 14 13 14 14 10 15 16 15 16 16 2 5 5 17 18 19 18 19 19 20 21 22 21 22 22 6 11 11 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">117.1622 108.7452 105.1754 106.834 114.126 109.9978 111.5635 112.2286 108.4324 112.3186 108.3789 109.4453 105.754 113.3361 111.9296 108.8519 109.504 107.5811 105.2249 123.5883 110.659 125.7449 109.88 110.8303 110.5544 108.1079 108.3294 109.0669 109.8895 110.9316 110.6548 108.4586 108.4132 108.4206 121.939 121.7542 116.3039 110.4218 109.2855 111.3548 108.4855 110.1596 107.0281</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">7 7 7 4 4 1 1 1 9 9 9 12 12 12 1 1 1 8 8 8 12 12 12 7 7 7 13 13 13 14 14 14 6 6 13 13 14 14 5 5 15 15 16 16 3 3 3 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">4 4 4 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">8 9 12 2 5 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 15 16 10 15 16 10 15 16 1 2 1 2 1 2 3 11 3 11 3 11 23 24 25 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">82.1428 -155.2224 -36.5417 2.6588 -176.3695 178.3724 -62.2085 58.8521 61.3148 -179.2661 -58.2055 -64.9516 54.4676 175.5282 179.1662 59.2406 -61.1402 -61.7349 178.3395 57.9586 63.7092 -56.2164 -176.5973 -153.3096 82.2417 -33.6455 -33.6242 -158.0728 86.0399 82.8748 -41.5738 -157.461 -158.1596 22.8378 82.1238 -96.8789 -32.7554 148.242 15.0342 -165.5847 140.7881 -39.8308 -105.3536 74.0275 16.0213 -103.2355 138.7346 -163.361 77.3821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="1.7315" y3="0.4815" z3="0.4808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.7658"
                                 y3="-1.6127"
                                 z3="0.5381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.1706"
                                 y3="1.4728"
                                 z3="-0.1522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.9869"
                                 y3="-0.0270"
                                 z3="0.0182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5959"
                                 y3="0.3811"
                                 z3="0.2239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.8248"
                                 y3="-0.5196"
                                 z3="0.1362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.6861"
                                 y3="-0.3970"
                                 z3="0.4292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.8411"
                                 y3="-0.4821"
                                 z3="-1.4258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="4.0497" y3="1.0508" z3="0.1684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.1158"
                                 y3="0.2447"
                                 z3="-0.1129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.3541"
                                 y3="-0.5925"
                                 z3="-0.3039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.2766"
                                 y3="-0.8772"
                                 z3="0.6482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.4985"
                                 y3="0.9604"
                                 z3="-0.7018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.7105"
                                 y3="1.0801"
                                 z3="1.0604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.9414"
                                 y3="-1.0848"
                                 z3="1.0680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.6970"
                                 y3="-1.2385"
                                 z3="-0.6815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.8117"
                                 y3="-0.7696"
                                 z3="-1.8436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.1767"
                                 y3="-1.3451"
                                 z3="-1.5281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.4210"
                                 y3="0.3172"
                                 z3="-2.0469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.0313"
                                 y3="0.6921"
                                 z3="-0.1558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.1217"
                                 y3="1.3717"
                                 z3="1.2132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.7892"
                                 y3="1.9401"
                                 z3="-0.4161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.2174"
                                 y3="0.0578"
                                 z3="-0.4704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.5316"
                                 y3="-1.1929"
                                 z3="0.5917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.2274"
                                 y3="-1.2407"
                                 z3="-1.1744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14O3/c1-6(2)11-8(10)5-4-7(3)9/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,6,5,4,10,7,3,2,1/E:(1,2)/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCCC3CCC3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s1s2s5;s4;s4;s3s6;s10;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.306845 0.000000 5.041225 5.048967 0.000000 1.431293 2.778133 6.339814 0.000000 2.343687 2.434787 2.821762 3.611830 0.000000 3.710555 2.840352 2.421572 4.838289 1.526154 0.000000 1.366487 1.223167 4.325311 2.366327 1.513642 2.530909 0.000000 2.407252 3.072789 6.448583 1.521023 3.908912 4.920556 2.844695 0.000000 2.407436 4.244397 7.239724 1.521104 4.693951 6.080867 3.671232 2.520311 0.000000 4.889261 4.352075 1.229950 6.110152 2.545964 1.520818 3.893597 6.143012 7.216184 0.000000 6.229266 5.288019 2.385194 7.369791 3.917976 2.568338 5.096987 7.282977 8.575976 1.506908 0.000000 2.064321 2.618625 6.908656 1.097117 4.093850 5.139485 2.643718 2.155746 2.131918 6.534578 7.695137 0.000000 2.569200 3.123564 2.775740 3.693423 1.096356 2.156784 2.127198 3.709166 4.631581 2.776561 4.175581 4.410290 0.000000 2.580237 3.115033 2.770687 3.997827 1.096114 2.157510 2.128551 4.608202 4.843142 2.803568 4.234941 4.460706 1.778938 0.000000 4.035876 2.808630 3.088873 5.148705 2.161420 1.096037 2.790142 5.427208 6.423655 2.131035 2.818792 5.238974 3.065452 2.490374 0.000000 4.007986 2.773596 3.130943 4.888377 2.157609 1.096259 2.760605 4.660523 6.244020 2.129831 2.760449 5.160943 2.504391 3.063218 1.773163 0.000000 3.360851 3.957375 7.526068 2.167498 5.002560 5.979318 3.882503 1.095115 2.723719 7.212100 8.311578 2.550878 4.782722 5.683740 6.455612 5.649435 0.000000 2.751427 2.516233 6.198974 2.187431 3.706289 4.411728 2.636628 1.093920 3.482324 5.704455 6.687034 2.482940 3.626954 4.573604 4.875063 3.966566 1.761807 0.000000 2.625199 3.625800 6.015920 2.168722 3.776546 4.846955 3.106611 1.095961 2.845766 5.865302 7.054614 3.069561 3.278182 4.477010 5.540644 4.608953 1.776657 1.758430 0.000000 3.367238 4.897764 8.238973 2.174156 5.648564 6.968471 4.517646 2.790810 1.094217 8.159488 9.474063 2.487587 5.563164 5.882003 7.298877 7.019515 2.544142 3.765917 3.245069 0.000000 2.653662 4.541417 7.419715 2.161517 4.920950 6.332283 3.942880 3.469990 1.095339 7.443794 8.831696 2.467989 5.018231 4.843401 6.543444 6.652842 3.745036 4.321892 3.825259 1.778592 0.000000 2.676952 4.761705 6.980460 2.168360 4.697785 6.154036 3.975651 2.790240 1.095607 7.116554 8.528774 3.054942 4.407472 4.813206 6.647733 6.346048 3.062799 3.824819 2.676805 1.779908 1.757343 0.000000 7.026487 6.293356 2.508559 8.219274 4.684532 3.494437 5.988943 8.132878 9.342016 2.139967 1.093572 8.618209 4.810016 4.868326 3.795311 3.757416 9.170328 7.599972 7.803704 10.273128 9.580169 9.201350 0.000000 6.484006 5.314278 3.084099 7.629945 4.254702 2.826231 5.280555 7.676734 8.879869 2.137205 1.092742 7.814784 4.751393 4.470684 2.635846 3.107744 8.701754 7.036903 7.588232 9.775533 9.046714 8.948020 1.778378 0.000000 6.419825 5.291794 3.086228 7.412252 4.215836 2.830220 5.236969 7.113534 8.692783 2.137487 1.092697 7.730719 4.355788 4.769594 3.206004 2.577960 8.080649 6.414710 6.884005 9.512980 9.068227 8.657851 1.778150 1.792744 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8045841 0.4093633 0.3873656</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.96009 -9.90912 -9.90846 -9.89683 -9.88885 -9.88785 -1.03063 -0.97173 -0.95290 -0.74388 -0.72328 -0.68488 -0.63517 -0.62393 -0.56298 -0.49781 -0.47373 -0.45716 -0.45109 -0.42697 -0.41822 -0.40748 -0.40017 -0.39038 -0.37836 -0.36174 -0.35677 -0.34953 -0.33891 -0.32687 -0.32599 -0.32182 -0.31696 -0.31130 -0.28968 -0.25218 -0.23091 -0.20233</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.05884 -0.04417 0.07216 0.08030 0.09443 0.09767 0.11492 0.11630 0.12279 0.13766 0.14247 0.15781 0.16401 0.16708 0.17338 0.17637 0.18506 0.19026 0.19249 0.19837 0.20559 0.21655 0.22555 0.23405 0.24749 0.25448 0.25885 0.26150 0.27221 0.28428 0.29444 0.30261 0.32257 0.32707 0.34725 0.35662 0.35801 0.36983 0.39434 0.40360 0.42028 0.43400 0.45538 0.46529 0.48382 0.49909 0.51211 0.55221 0.57420 0.60199 0.64087 0.66279 0.70174 0.73372 0.77120 0.80389 0.83997 0.85001 0.86121 0.86934 0.89310 0.90922 0.93551 0.96391 0.96778 0.97796 1.02443 1.03466 1.06274 1.09042 1.09622 1.10238 1.10963 1.13608 1.13921 1.18902 1.21684 1.25886 1.27196 1.28886 1.42650 1.62400 1.68506 1.76986 22.39529 22.44692 22.49323 22.59311 22.62533 22.63144 22.63392 22.67508 41.52227 41.53366 41.55560</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="138">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="138">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="138">-18.80006 -18.76312 -18.75795 -10.02832 -9.99119 -9.96009 -9.90912 -9.90846 -9.89683 -9.88885 -9.88785 -1.03063 -0.97173 -0.95290 -0.74388 -0.72328 -0.68488 -0.63517 -0.62393 -0.56298 -0.49781 -0.47373 -0.45716 -0.45109 -0.42697 -0.41822 -0.40748 -0.40017 -0.39038 -0.37836 -0.36174 -0.35677 -0.34953 -0.33891 -0.32687 -0.32599 -0.32182 -0.31696 -0.31130 -0.28968 -0.25218 -0.23091 -0.20233 -0.05884 -0.04417 0.07216 0.08030 0.09443 0.09767 0.11492 0.11630 0.12279 0.13766 0.14247 0.15781 0.16401 0.16708 0.17338 0.17637 0.18506 0.19026 0.19249 0.19837 0.20559 0.21655 0.22555 0.23405 0.24749 0.25448 0.25885 0.26150 0.27221 0.28428 0.29444 0.30261 0.32257 0.32707 0.34725 0.35662 0.35801 0.36983 0.39434 0.40360 0.42028 0.43400 0.45538 0.46529 0.48382 0.49909 0.51211 0.55221 0.57420 0.60199 0.64087 0.66279 0.70174 0.73372 0.77120 0.80389 0.83997 0.85001 0.86121 0.86934 0.89310 0.90922 0.93551 0.96391 0.96778 0.97796 1.02443 1.03466 1.06274 1.09042 1.09622 1.10238 1.10963 1.13608 1.13921 1.18902 1.21684 1.25886 1.27196 1.28886 1.42650 1.62400 1.68506 1.76986 22.39529 22.44692 22.49323 22.59311 22.62533 22.63144 22.63392 22.67508 41.52227 41.53366 41.55560</array>
                     <matrix cols="138"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="138">1.13229 0.85934 0.94459 0.88880 1.01101 1.20491 1.24735 0.13161 0.36752 0.45139 1.13247 0.85920 0.97380 0.84418 1.31653 1.07394 1.01082 0.43447 0.20113 0.36849 1.13250 0.85919 0.97614 0.85364 1.34808 1.08541 0.95391 0.43691 0.20032 0.34984 1.17437 0.81414 0.74893 0.49577 0.74435 0.92578 0.90401 0.00616 0.08342 0.07106 1.17419 0.81417 0.72673 0.63201 0.85148 0.91164 0.94570 0.07571 0.13009 0.24997 1.17421 0.81420 0.72719 0.61607 0.86356 0.90967 0.93274 0.06647 0.12510 0.23699 1.17457 0.81388 0.80431 0.24005 0.88138 0.86107 0.72120 0.04510 0.07409 0.15712 1.17419 0.81431 0.72684 0.68000 0.93597 0.93639 0.86812 0.24213 0.22847 0.12174 1.17420 0.81429 0.72702 0.68399 0.89888 0.89853 0.93679 0.17184 0.16700 0.23039 1.17465 0.81390 0.79599 0.32919 0.93221 0.87008 0.65297 0.05145 0.01532 0.15076 1.17416 0.81425 0.72970 0.69862 0.89910 0.93309 0.92715 0.17210 0.21236 0.20825 0.51957 0.25397 0.50945 0.22984 0.50801 0.22523 0.50982 0.23871 0.51056 0.24811 0.51240 0.26246 0.51393 0.22506 0.51151 0.26587 0.51226 0.27422 0.51293 0.25262 0.51207 0.26494 0.50870 0.23427 0.50901 0.25454 0.50912 0.25600</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9238 -1.3237 -0.9626</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8793</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.0223 -76.6548 -64.2731</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.2362 -2.2886 1.7681</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.9611 -10.6714 1.7103 10.2362 -2.2886 1.7681</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.7669 4.4997 10.1414 6.3379 -32.2449 0.9801 -7.0733 0.6491 -0.4468 -0.4052</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2995.2085 -406.1001 -226.8599 45.5669 3.3138 -7.1015 -0.7334 16.2792 -6.4788 -651.5192 -558.4457 -95.9858 3.9169 -2.3654 -8.6580</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.664735"
                                 y3="0.488981"
                                 z3="-0.032136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.665449"
                                 y3="-1.584421"
                                 z3="-0.425844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.310722"
                                 y3="1.000371"
                                 z3="-1.186733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.037849"
                                 y3="-0.130781"
                                 z3="-0.164835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.727828"
                                 y3="0.436983"
                                 z3="-0.135007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.931127"
                                 y3="-0.455391"
                                 z3="0.209456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.568199"
                                 y3="-0.35063"
                                 z3="-0.21159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.402307"
                                 y3="-0.208211"
                                 z3="-1.653968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.96336"
                                 y3="0.765953"
                                 z3="0.659653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.260929"
                                 y3="0.090557"
                                 z3="-0.315995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.523469"
                                 y3="-0.536824"
                                 z3="0.26108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.972279"
                                 y3="-1.149088"
                                 z3="0.261989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.910765"
                                 y3="0.90633"
                                 z3="-1.123231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.608591"
                                 y3="1.272004"
                                 z3="0.575622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.011351"
                                 y3="-0.639123"
                                 z3="1.298128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.776664"
                                 y3="-1.457707"
                                 z3="-0.245077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.416485"
                                 y3="-0.632296"
                                 z3="-1.771221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.694784"
                                 y3="-0.856329"
                                 z3="-2.197697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.392027"
                                 y3="0.798295"
                                 z3="-2.108538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.995141"
                                 y3="0.371433"
                                 z3="0.62814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.637009"
                                 y3="0.806903"
                                 z3="1.712891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.970515"
                                 y3="1.793807"
                                 z3="0.256387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.392976"
                                 y3="-0.302654"
                                 z3="-0.372494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.706049"
                                 y3="-0.126357"
                                 z3="1.273821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.415366"
                                 y3="-1.631203"
                                 z3="0.370098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14O3/c1-6(2)11-8(10)5-4-7(3)9/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,6,5,4,10,7,3,2,1/E:(1,2)/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCCC3CCC3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s1s2s5;s4;s4;s3s6;s10;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.335075 0.000000 5.133205 4.803128 0.000000 1.512334 2.794544 6.529022 0.000000 2.395339 2.472222 2.845149 3.808355 0.000000 3.725645 2.901814 2.443741 4.993615 1.537178 0.000000 1.392675 1.256026 4.221627 2.479857 1.518514 2.536708 0.000000 2.477008 3.300399 6.836939 1.535038 4.447643 5.654995 3.183223 0.000000 2.416394 4.192705 7.508419 1.529864 4.769376 6.036500 3.678715 2.572279 0.000000 4.949897 4.270136 1.260328 6.304478 2.563077 1.530532 3.855874 6.802804 7.321092 0.000000 6.279501 5.337996 2.435136 7.584181 3.938538 2.594134 5.116949 8.160473 8.595485 1.523362 0.000000 2.116470 2.446240 6.796695 1.106086 4.045246 4.952511 2.577094 2.177399 2.192660 6.381509 7.520712 0.000000 2.828051 3.028967 2.402638 4.193528 1.109207 2.161361 2.144382 4.486253 5.191866 2.615413 4.129243 4.606691 0.000000 2.480022 3.284094 3.237467 3.976506 1.102938 2.206145 2.153480 4.821764 4.600639 3.037383 4.324011 4.333898 1.763840 0.000000 4.068886 3.321283 3.248205 5.281391 2.204384 1.106977 3.002757 6.181282 6.170823 2.167780 2.719682 5.115683 3.076149 2.478338 0.000000 3.959566 2.452070 3.046670 4.994667 2.168414 1.111349 2.593284 5.510712 6.221822 2.145971 2.940946 4.785898 2.666384 3.080465 1.762566 0.000000 3.442935 4.097176 7.919404 2.175461 5.503136 6.651809 4.161862 1.105511 2.840699 7.847476 9.168541 2.546909 5.582728 5.863908 7.123063 6.431602 0.000000 2.749638 2.790660 6.366749 2.185552 4.200193 5.230124 2.953425 1.102854 3.522149 6.317271 7.632225 2.492541 4.154687 4.809718 5.866487 4.916119 1.787827 0.000000 2.718576 3.992871 6.768856 2.183256 4.582420 5.939764 3.590605 1.104442 2.826721 6.926466 8.369750 3.096431 4.415486 4.840874 6.547369 5.939478 1.791616 1.797742 0.000000 3.397261 4.866465 8.525062 2.170719 5.773999 6.987999 4.563369 2.842732 1.105084 8.314623 9.568887 2.556955 6.183295 5.675878 7.110628 7.068635 2.664441 3.845048 3.200249 0.000000 2.652556 4.372960 7.531016 2.182681 4.754300 5.904053 3.802776 3.524383 1.103400 7.225722 8.396830 2.524457 5.360571 4.419820 5.845253 6.186271 3.849404 4.352795 3.829283 1.791882 0.000000 2.665040 4.775073 7.465156 2.179756 4.905975 6.315891 4.048873 2.824959 1.104156 7.451339 8.807930 3.107593 5.149549 4.619783 6.541184 6.622226 3.193127 3.830566 2.630316 1.791984 1.790701 0.000000 7.110121 6.192761 2.587786 8.435133 4.729383 3.513743 5.963538 8.888649 9.473556 2.168740 1.101042 8.431874 4.702708 5.125311 3.786763 3.798433 9.914163 8.309620 9.022317 10.457946 9.333840 9.615903 0.000000 6.532309 5.819605 3.044795 7.876402 4.257745 2.990205 5.484016 8.621142 8.736823 2.159384 1.107909 7.811946 4.606136 4.385437 2.743159 3.558208 9.630622 8.207109 8.824635 9.735388 8.406567 8.944550 1.792569 0.000000 6.451714 5.142995 3.251022 7.621537 4.257988 2.753140 5.178238 8.199864 8.719705 2.183554 1.105096 7.404149 4.577263 4.791909 2.761295 2.715012 9.142465 7.599226 8.544091 9.624696 8.519870 9.059063 1.808924 1.779262 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0059814 0.3741362 0.3697276</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4072 LenP2D= 13784.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 138 RedAO= T EigKep= 3.48D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-537.901554372606</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.014650177049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113095804443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.119652317825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105002140776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.521640546785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.598011771040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.183399207963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.661758661178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.233596906640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050197698677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.239360888918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005763982278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.239534976802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174087883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.239552432757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017455955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.239553554122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001121365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.239584449031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030894909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.239584533937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.239584513876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.239584545021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.239584547295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.239584547413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.239584547421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.239584547426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-538.239584547</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.363746813503e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.498367768623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.036414459306e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=47418840.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77664 IEndB=       77664 NGot=  4160749568 MDV=  4114673469</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4114673469 LenY=  4114653984</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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.63442859e-01 -5.20766516e-01 -3.78697054e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007013355 0.024312168 0.003102712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008495490 -0.043173920 0.001452743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002078295 0.044998018 -0.001229663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037117190 -0.013731764 -0.005230441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004968053 -0.004968899 0.003196850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002070982 0.005329151 -0.001279187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032212288 0.030598113 0.003346654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000261469 -0.004492945 -0.009462366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005698937 0.008380578 0.005123388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001503815 -0.029773762 0.002160909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003614632 0.003451294 -0.000926688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483176 -0.007720077 0.003017343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001112391 0.006992527 -0.001280844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000301426 0.008257134 0.000639259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000488043 -0.007768570 0.003663817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000254539 -0.008580842 -0.001739896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005402989 -0.000674653 -0.001769048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002727551 -0.005882532 0.001444166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000185796 0.007024832 -0.002977554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004075983 -0.003559040 -0.001793997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001644551 0.000969093 0.006289340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000987870 0.004391821 -0.005098013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004145501 0.002953640 -0.000683085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001940855 -0.008592005 0.003996807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000668072 -0.008739357 -0.003963206</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044998018</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011695649</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256846445695</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256871131181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024685486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256914001846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042870666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256910272078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003729769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256914292937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004020859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256914444064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256914456467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256914457685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256914457758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256914457752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-538.256914458</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.356637123430e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.472873107870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.914689446819e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=47418840.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77664 IEndB=       77664 NGot=  4160749568 MDV=  4114673469</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4114673469 LenY=  4114653984</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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="138">O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="138">-18.800914 -18.760682 -18.758599 -10.027170 -9.996756 -9.963478 -9.913468 -9.913131 -9.904785 -9.893740 -9.891168 -1.002656 -0.956034 -0.926163 -0.737317 -0.718289 -0.681899 -0.629591 -0.618172 -0.551469 -0.494518 -0.477636 -0.453370 -0.436870 -0.414413 -0.409893 -0.401646 -0.395171 -0.390916 -0.369373 -0.358294 -0.357184 -0.348117 -0.337858 -0.331880 -0.322040 -0.316982 -0.309750 -0.301022 -0.288375 -0.254191 -0.227398 -0.206203 -0.066908 -0.042604 0.056612 0.079610 0.083643 0.102914 0.110735 0.112228 0.116095 0.129404 0.140940 0.148736 0.153029 0.156966 0.159698 0.169471 0.175362 0.185634 0.186699 0.188438 0.194889 0.205204 0.211081 0.226131 0.245133 0.250364 0.257875 0.267541 0.278302 0.282709 0.286130 0.299914 0.311161 0.325890 0.337172 0.347533 0.359260 0.371294 0.383769 0.390214 0.410759 0.426638 0.435952 0.465768 0.474628 0.488502 0.498778 0.519757 0.554140 0.586831 0.632027 0.664402 0.721296 0.724507 0.755752 0.804239 0.819020 0.842301 0.846350 0.849720 0.869541 0.879704 0.948821 0.949776 0.957533 0.973055 1.003114 1.041738 1.054889 1.058094 1.082473 1.088839 1.101725 1.123074 1.139625 1.166963 1.230034 1.248011 1.262969 1.290479 1.399978 1.620789 1.667453 1.745083 22.368161 22.433886 22.478805 22.593263 22.608819 22.621618 22.627349 22.661901 41.512369 41.520731 41.550203</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="138">29.115570 29.117320 29.117204 15.957532 15.957830 15.960885 15.955984 15.955349 15.954843 15.956191 15.956313 2.479774 2.637864 2.801209 1.511003 1.519996 1.464804 1.369337 1.541673 1.651706 1.543109 1.554718 1.394878 1.117691 1.224600 1.745192 1.404186 1.378121 1.335078 1.510473 1.388358 1.270781 1.045585 1.597366 1.454012 1.341113 1.365749 1.668549 1.582344 1.888228 2.311003 2.401081 2.327254 2.024264 2.280312 2.288446 1.054924 1.233481 1.144997 1.115065 1.206981 1.146482 1.302987 1.211084 1.042575 1.069491 1.263024 1.173457 1.429133 1.057603 1.097501 1.407516 1.455206 1.271773 1.282224 1.317416 1.683895 1.185331 1.510779 1.381937 1.435442 1.616494 1.475483 1.580018 1.899086 1.583143 0.945387 1.857817 1.944531 1.636599 1.785956 2.262041 2.148651 1.887376 1.921698 2.458473 2.422199 2.403537 2.477159 2.411191 3.175305 2.239159 1.854769 2.346397 2.396861 2.702278 2.325526 2.664584 2.518205 2.765327 2.839378 2.800897 2.815988 2.852762 2.995504 2.959132 2.867116 3.042875 2.878195 2.845830 2.666979 2.583860 2.609845 2.653870 2.598903 2.620754 2.577884 2.702849 2.665783 2.761272 2.721242 2.732538 2.795840 2.827039 5.082426 5.078573 5.313295 57.411128 57.409287 57.414168 57.404315 57.383700 57.374128 57.395926 57.379366 105.848761 105.847510 105.841220</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.356637123430D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1769.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T18:20:50.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.238807 -0.215029 -0.195944 0.032008 -0.511676 -0.466191 0.227228 -0.728149 -0.702932 0.213482 -0.768784 0.226462 0.260705 0.266762 0.251469 0.241324 0.225148 0.261005 0.222614 0.213515 0.234446 0.222989 0.257028 0.236452 0.234875</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.96348 -9.91347 -9.91313 -9.90479 -9.89374 -9.89117 -1.00266 -0.95603 -0.92616 -0.73732 -0.71829 -0.68190 -0.62959 -0.61817 -0.55147 -0.49452 -0.47764 -0.45337 -0.43687 -0.41441 -0.40989 -0.40165 -0.39517 -0.39092 -0.36937 -0.35829 -0.35718 -0.34812 -0.33786 -0.33188 -0.32204 -0.31698 -0.30975 -0.30102 -0.28837 -0.25419 -0.22740 -0.20620</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.06691 -0.04260 0.05661 0.07961 0.08364 0.10291 0.11073 0.11223 0.11610 0.12940 0.14094 0.14874 0.15303 0.15697 0.15970 0.16947 0.17536 0.18563 0.18670 0.18844 0.19489 0.20520 0.21108 0.22613 0.24513 0.25036 0.25787 0.26754 0.27830 0.28271 0.28613 0.29991 0.31116 0.32589 0.33717 0.34753 0.35926 0.37129 0.38377 0.39021 0.41076 0.42664 0.43595 0.46577 0.47463 0.48850 0.49878 0.51976 0.55414 0.58683 0.63203 0.66440 0.72130 0.72451 0.75575 0.80424 0.81902 0.84230 0.84635 0.84972 0.86954 0.87970 0.94882 0.94978 0.95753 0.97305 1.00311 1.04174 1.05489 1.05809 1.08247 1.08884 1.10172 1.12307 1.13962 1.16696 1.23003 1.24801 1.26297 1.29048 1.39998 1.62079 1.66745 1.74508 22.36816 22.43389 22.47881 22.59326 22.60882 22.62162 22.62735 22.66190 41.51237 41.52073 41.55020</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="138">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="138">-18.80091 -18.76068 -18.75860 -10.02717 -9.99676 -9.96348 -9.91347 -9.91313 -9.90479 -9.89374 -9.89117 -1.00266 -0.95603 -0.92616 -0.73732 -0.71829 -0.68190 -0.62959 -0.61817 -0.55147 -0.49452 -0.47764 -0.45337 -0.43687 -0.41441 -0.40989 -0.40165 -0.39517 -0.39092 -0.36937 -0.35829 -0.35718 -0.34812 -0.33786 -0.33188 -0.32204 -0.31698 -0.30975 -0.30102 -0.28837 -0.25419 -0.22740 -0.20620 -0.06691 -0.04260 0.05661 0.07961 0.08364 0.10291 0.11073 0.11223 0.11610 0.12940 0.14094 0.14874 0.15303 0.15697 0.15970 0.16947 0.17536 0.18563 0.18670 0.18844 0.19489 0.20520 0.21108 0.22613 0.24513 0.25036 0.25787 0.26754 0.27830 0.28271 0.28613 0.29991 0.31116 0.32589 0.33717 0.34753 0.35926 0.37129 0.38377 0.39021 0.41076 0.42664 0.43595 0.46577 0.47463 0.48850 0.49878 0.51976 0.55414 0.58683 0.63203 0.66440 0.72130 0.72451 0.75575 0.80424 0.81902 0.84230 0.84635 0.84972 0.86954 0.87970 0.94882 0.94978 0.95753 0.97305 1.00311 1.04174 1.05489 1.05809 1.08247 1.08884 1.10172 1.12307 1.13962 1.16696 1.23003 1.24801 1.26297 1.29048 1.39998 1.62079 1.66745 1.74508 22.36816 22.43389 22.47881 22.59326 22.60882 22.62162 22.62735 22.66190 41.51237 41.52073 41.55020</array>
                        <matrix cols="138"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="138">0.58054 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09235 0.00219 0.08662 -0.00515 0.02192 -0.01382 0.00572 -0.01944 -0.00029 -0.03627 -0.00176 0.00001 -0.00482 -0.00937 0.01879 -0.00263 0.00032 -0.01930 -0.00190 0.00677 -0.02645 0.00016 -0.00749 -0.00133 -0.00478 0.00534 -0.00721 0.00549 -0.02870 -0.00084 0.00478 -0.00091 0.00202 0.00052 -0.05731 0.00020 -0.01104 0.01154 -0.00508 -0.00454 0.00095 -0.00154 -0.00097 -0.01260 0.00447 0.00735 0.00378 -0.00145 -0.00962 0.00554 0.01414 -0.01722 0.01598 -0.00230 -0.00792 -0.00819 -0.00322 0.00459 0.00788 0.00754 0.00724 0.00466 0.00840 -0.02038 -0.00278 -0.00126 0.00034 -0.00038 -0.00679 -0.00395 -0.00269 -0.00559 0.00464 0.00152 -0.00625 0.00574 0.01170 -0.00515 -0.00357 0.00474 0.00311 0.01000 0.00845 -0.00028 0.00369 0.01758 0.00624 0.00983 -0.00630 0.00222 0.00140 0.01342 0.01776 -0.00125 0.00094 0.00663 -0.00095 -0.00575 0.00523 -0.00009 -0.00021 -0.00052 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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="138">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="138">1.13243 0.85924 0.95185 0.90836 0.97820 1.18544 1.24440 0.16024 0.38652 0.46812 1.13253 0.85917 0.97468 0.85710 1.30700 1.04854 1.02265 0.45486 0.22090 0.38210 1.13256 0.85915 0.97803 0.86744 1.34987 1.01073 1.00272 0.45379 0.28089 0.28479 1.17452 0.81409 0.75135 0.53413 0.68778 0.91946 0.91255 0.01245 0.10232 0.05464 1.17420 0.81420 0.72351 0.65942 0.84438 0.90435 0.95043 0.07075 0.14252 0.23197 1.17424 0.81421 0.72547 0.64336 0.85575 0.91353 0.91929 0.06688 0.17347 0.20971 1.17468 0.81397 0.80769 0.24706 0.86605 0.84636 0.71252 0.03208 0.07068 0.16751 1.17423 0.81435 0.72719 0.68329 0.92450 0.93350 0.86013 0.21534 0.22825 0.12182 1.17423 0.81432 0.72662 0.68993 0.90003 0.90545 0.91246 0.17505 0.18332 0.20288 1.17472 0.81395 0.79769 0.34121 0.93222 0.75125 0.73944 0.04009 0.07333 0.09600 1.17421 0.81429 0.72779 0.71398 0.89312 0.91812 0.92501 0.17216 0.20213 0.22564 0.51319 0.25521 0.49810 0.22198 0.50808 0.23973 0.50884 0.25466 0.49877 0.22529 0.50784 0.27927 0.50897 0.23844 0.50803 0.27038 0.50786 0.28384 0.50939 0.25976 0.50836 0.26646 0.50532 0.23700 0.50179 0.25847 0.50584 0.25806</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.274803 -0.259529 -0.219955 0.036721 -0.515716 -0.495908 0.261403 -0.682620 -0.684308 0.240108 -0.766455 0.231592 0.279920 0.252183 0.236505 0.275939 0.212890 0.252592 0.221585 0.208300 0.230852 0.225180 0.257674 0.239749 0.236100</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.13538064e-01 -2.26354581e-01 8.79293982e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0511 -0.5753 2.2349</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5359</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.9316 -73.3403 -67.4405</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.4343 -8.0950 1.4310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.3059 -8.1028 -2.2030 7.4343 -8.0950 1.4310</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.5659 15.6300 55.3181 0.5840 -26.8210 39.4432 7.2383 0.8694 21.6392 -10.1121</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3211.0824 -308.4166 -313.6214 23.7833 -52.4063 -24.7999 -6.9371 24.3206 0.2486 -650.2224 -653.0185 -104.7186 31.7330 2.1250 -6.0453</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">-538.2569145</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.713E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.098E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.662154,-6.0242517,-1.6379023,5.5271968,-6.0184495,1.0638779</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H14O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4135381 -0.2263546 0.879294</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.66473545"
                        y3="0.48898051"
                        z3="-0.03213607">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003268 0.000004190 -0.000008867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001192 0.000030204 -0.000002237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000030433 0.000035552 -0.000013093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002059 0.000000811 -0.000008815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019816 -0.000031167 -0.000028106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000012007 -0.000001269 -0.000077547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008527 -0.000047117 0.000012707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010747 -0.000005658 0.000037257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013166 -0.000007895 0.000013217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000046994 -0.000054612 0.000038765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000052512 0.000001614 -0.000032172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006397 0.000004585 0.000000561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006175 0.000030955 0.000029623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010007 0.000012079 -0.000007243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013274 -0.000006952 0.000016314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008008 0.000003154 0.000045548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001719 0.000004256 -0.000007308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000952 0.000004791 -0.000005367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008148 0.000007508 -0.000013741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009963 0.000005040 -0.000004763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000226 0.000004297 -0.000001251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009117 0.000001503 -0.000006459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003791 0.000002257 0.000001542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000013254 0.000000296 0.000008556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000017100 0.000001577 0.000012883</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.66544902"
                        y3="-1.58442109"
                        z3="-0.42584363"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.3107221"
                        y3="1.00037088"
                        z3="-1.1867329"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.03784877"
                        y3="-0.13078132"
                        z3="-0.16483515"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.72782811"
                        y3="0.43698254"
                        z3="-0.13500728"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.93112739"
                        y3="-0.45539116"
                        z3="0.20945611"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.56819864"
                        y3="-0.35063017"
                        z3="-0.21158995"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.40230668"
                        y3="-0.20821055"
                        z3="-1.65396802"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.96335977"
                        y3="0.76595273"
                        z3="0.65965323"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.26092865"
                        y3="0.09055695"
                        z3="-0.31599456"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.52346946"
                        y3="-0.53682405"
                        z3="0.26108044"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.97227871"
                        y3="-1.14908771"
                        z3="0.26198885"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.91076507"
                        y3="0.90632975"
                        z3="-1.12323144"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.60859065"
                        y3="1.27200372"
                        z3="0.57562217"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.01135094"
                        y3="-0.63912333"
                        z3="1.29812771"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.77666389"
                        y3="-1.45770675"
                        z3="-0.24507713"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.416485"
                        y3="-0.63229626"
                        z3="-1.77122058"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.69478418"
                        y3="-0.85632945"
                        z3="-2.19769656"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.39202708"
                        y3="0.79829452"
                        z3="-2.10853804"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.99514074"
                        y3="0.37143313"
                        z3="0.62813996"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.63700857"
                        y3="0.80690309"
                        z3="1.71289057"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.97051496"
                        y3="1.79380718"
                        z3="0.25638685"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.3929757"
                        y3="-0.30265367"
                        z3="-0.37249414"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.70604931"
                        y3="-0.12635672"
                        z3="1.27382112"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.41536631"
                        y3="-1.6312028"
                        z3="0.37009847"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14O3/c1-6(2)11-8(10)5-4-7(3)9/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,6,5,4,10,7,3,2,1/E:(1,2)/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCCC3CCC3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s1s2s5;s4;s4;s3s6;s10;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000089084</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H14O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.66474"
                        y3="0.48898"
                        z3="-0.03214"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.66545"
                        y3="-1.58442"
                        z3="-0.42584"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.31072"
                        y3="1.00037"
                        z3="-1.18673"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.03785"
                        y3="-0.13078"
                        z3="-0.16484"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.72783"
                        y3="0.43698"
                        z3="-0.13501"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.93113"
                        y3="-0.45539"
                        z3="0.20946"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5682"
                        y3="-0.35063"
                        z3="-0.21159"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.40231"
                        y3="-0.20821"
                        z3="-1.65397"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.96336"
                        y3="0.76595"
                        z3="0.65965"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.26093"
                        y3="0.09056"
                        z3="-0.3160"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.52347"
                        y3="-0.53682"
                        z3="0.26108"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.97228"
                        y3="-1.14909"
                        z3="0.26199"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.91077"
                        y3="0.90633"
                        z3="-1.12323"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.60859"
                        y3="1.2720"
                        z3="0.57562"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.01135"
                        y3="-0.63912"
                        z3="1.29813"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.77666"
                        y3="-1.45771"
                        z3="-0.24508"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.41648"
                        y3="-0.6323"
                        z3="-1.77122"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.69478"
                        y3="-0.85633"
                        z3="-2.1977"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.39203"
                        y3="0.7983"
                        z3="-2.10854"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.99514"
                        y3="0.37143"
                        z3="0.62814"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.63701"
                        y3="0.8069"
                        z3="1.71289"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.97052"
                        y3="1.79381"
                        z3="0.25639"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.39298"
                        y3="-0.30265"
                        z3="-0.37249"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.70605"
                        y3="-0.12636"
                        z3="1.27382"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.41537"
                        y3="-1.6312"
                        z3="0.3701"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C 8 H 14 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14O3/c1-6(2)11-8(10)5-4-7(3)9/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,6,5,4,10,7,3,2,1/E:(1,2)/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCCC3CCC3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s1s2s5;s4;s4;s3s6;s10;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;/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-28078.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=000089084-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000089084</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000112 0.000029 0.066344 0.020805</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.050459e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">607.4835178740</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.664735"
                                 y3="0.488981"
                                 z3="-0.032136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.665449"
                                 y3="-1.584421"
                                 z3="-0.425844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.310722"
                                 y3="1.000371"
                                 z3="-1.186733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.037849"
                                 y3="-0.130781"
                                 z3="-0.164835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.727828"
                                 y3="0.436983"
                                 z3="-0.135007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.931127"
                                 y3="-0.455391"
                                 z3="0.209456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.568199"
                                 y3="-0.35063"
                                 z3="-0.21159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.402307"
                                 y3="-0.208211"
                                 z3="-1.653968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.96336"
                                 y3="0.765953"
                                 z3="0.659653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.260929"
                                 y3="0.090557"
                                 z3="-0.315995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.523469"
                                 y3="-0.536824"
                                 z3="0.26108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.972279"
                                 y3="-1.149088"
                                 z3="0.261989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.910765"
                                 y3="0.90633"
                                 z3="-1.123231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.608591"
                                 y3="1.272004"
                                 z3="0.575622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.011351"
                                 y3="-0.639123"
                                 z3="1.298128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.776664"
                                 y3="-1.457707"
                                 z3="-0.245077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.416485"
                                 y3="-0.632296"
                                 z3="-1.771221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.694784"
                                 y3="-0.856329"
                                 z3="-2.197697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.392027"
                                 y3="0.798295"
                                 z3="-2.108538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.995141"
                                 y3="0.371433"
                                 z3="0.62814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.637009"
                                 y3="0.806903"
                                 z3="1.712891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.970515"
                                 y3="1.793807"
                                 z3="0.256387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.392976"
                                 y3="-0.302654"
                                 z3="-0.372494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.706049"
                                 y3="-0.126357"
                                 z3="1.273821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.415366"
                                 y3="-1.631203"
                                 z3="0.370098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14O3/c1-6(2)11-8(10)5-4-7(3)9/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,6,5,4,10,7,3,2,1/E:(1,2)/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCCC3CCC3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s1s2s5;s4;s4;s3s6;s10;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.335075 0.000000 5.133204 4.803128 0.000000 1.512335 2.794544 6.529022 0.000000 2.395338 2.472222 2.845149 3.808355 0.000000 3.725645 2.901814 2.443741 4.993615 1.537177 0.000000 1.392674 1.256027 4.221627 2.479857 1.518514 2.536708 0.000000 2.477009 3.300399 6.836939 1.535038 4.447644 5.654995 3.183223 0.000000 2.416395 4.192705 7.508419 1.529864 4.769376 6.036500 3.678714 2.572279 0.000000 4.949897 4.270136 1.260328 6.304478 2.563078 1.530533 3.855874 6.802804 7.321093 0.000000 6.279500 5.337995 2.435136 7.584181 3.938537 2.594134 5.116949 8.160473 8.595485 1.523361 0.000000 2.116471 2.446241 6.796696 1.106086 4.045246 4.952511 2.577094 2.177399 2.192661 6.381510 7.520712 0.000000 2.828050 3.028967 2.402638 4.193528 1.109207 2.161360 2.144382 4.486254 5.191866 2.615413 4.129242 4.606692 0.000000 2.480021 3.284094 3.237467 3.976507 1.102937 2.206144 2.153481 4.821764 4.600640 3.037383 4.324010 4.333899 1.763839 0.000000 4.068886 3.321284 3.248206 5.281391 2.204385 1.106978 3.002758 6.181282 6.170823 2.167780 2.719682 5.115683 3.076149 2.478338 0.000000 3.959566 2.452070 3.046670 4.994668 2.168415 1.111349 2.593284 5.510713 6.221823 2.145971 2.940945 4.785898 2.666385 3.080465 1.762566 0.000000 3.442936 4.097176 7.919404 2.175461 5.503136 6.651808 4.161861 1.105510 2.840699 7.847476 9.168541 2.546909 5.582728 5.863908 7.123063 6.431603 0.000000 2.749639 2.790660 6.366748 2.185553 4.200193 5.230123 2.953424 1.102854 3.522149 6.317271 7.632224 2.492542 4.154687 4.809718 5.866488 4.916119 1.787827 0.000000 2.718576 3.992871 6.768855 2.183256 4.582420 5.939764 3.590605 1.104443 2.826721 6.926466 8.369750 3.096431 4.415486 4.840874 6.547369 5.939478 1.791616 1.797742 0.000000 3.397262 4.866465 8.525062 2.170719 5.773999 6.987998 4.563369 2.842732 1.105084 8.314624 9.568887 2.556955 6.183295 5.675879 7.110628 7.068635 2.664441 3.845048 3.200249 0.000000 2.652557 4.372961 7.531017 2.182682 4.754300 5.904053 3.802776 3.524384 1.103400 7.225723 8.396830 2.524457 5.360571 4.419821 5.845254 6.186271 3.849404 4.352795 3.829283 1.791882 0.000000 2.665040 4.775073 7.465156 2.179755 4.905975 6.315890 4.048872 2.824959 1.104155 7.451340 8.807930 3.107594 5.149549 4.619784 6.541184 6.622226 3.193127 3.830566 2.630316 1.791984 1.790701 0.000000 7.110121 6.192761 2.587787 8.435133 4.729384 3.513743 5.963539 8.888650 9.473556 2.168740 1.101042 8.431875 4.702708 5.125311 3.786763 3.798433 9.914163 8.309620 9.022318 10.457946 9.333840 9.615904 0.000000 6.532308 5.819605 3.044795 7.876402 4.257745 2.990205 5.484016 8.621142 8.736823 2.159384 1.107909 7.811946 4.606135 4.385437 2.743158 3.558207 9.630622 8.207108 8.824634 9.735388 8.406567 8.944549 1.792569 0.000000 6.451713 5.142995 3.251022 7.621537 4.257988 2.753141 5.178238 8.199863 8.719705 2.183554 1.105096 7.404149 4.577263 4.791908 2.761295 2.715012 9.142464 7.599226 8.544090 9.624696 8.519871 9.059063 1.808924 1.779262 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H14O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.654124"
                                 y3="-0.518053"
                                 z3="-0.213663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.613133"
                                 y3="1.560881"
                                 z3="0.003004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.286155"
                                 y3="-1.026887"
                                 z3="1.084227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.014299"
                                 y3="0.141468"
                                 z3="-0.167715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.736755"
                                 y3="-0.509061"
                                 z3="-0.067854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.966926"
                                 y3="0.320074"
                                 z3="-0.470508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.541369"
                                 y3="0.310512"
                                 z3="-0.092022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.403607"
                                 y3="0.36751"
                                 z3="1.29983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.945832"
                                 y3="-0.808771"
                                 z3="-0.92255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.273695"
                                 y3="-0.202723"
                                 z3="0.1308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.56098"
                                 y3="0.339352"
                                 z3="-0.477214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.916875"
                                 y3="1.113107"
                                 z3="-0.687189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.890644"
                                 y3="-0.886642"
                                 z3="0.963693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.610551"
                                 y3="-1.404791"
                                 z3="-0.698895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.071108"
                                 y3="0.398108"
                                 z3="-1.569806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.828143"
                                 y3="1.364067"
                                 z3="-0.115664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.409375"
                                 y3="0.822942"
                                 z3="1.356092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.690808"
                                 y3="1.048512"
                                 z3="1.79424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.425434"
                                 y3="-0.591422"
                                 z3="1.84734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.968351"
                                 y3="-0.390495"
                                 z3="-0.949198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.601607"
                                 y3="-0.956401"
                                 z3="-1.960436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.984669"
                                 y3="-1.793424"
                                 z3="-0.424446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.413114"
                                 y3="0.147194"
                                 z3="0.193037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.75199"
                                 y3="-0.169058"
                                 z3="-1.442873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.480885"
                                 y3="1.420601"
                                 z3="-0.691038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14O3/c1-6(2)11-8(10)5-4-7(3)9/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,6,5,4,10,7,3,2,1/E:(1,2)/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCCC3CCC3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s1s2s5;s4;s4;s3s6;s10;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0059811 0.3741362 0.3697276</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4072 LenP2D= 13784.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 138 RedAO= T EigKep= 3.48D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-537.926390105649</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.029896797007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103506691358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.107992494386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078095697379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.601454024012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.506538470374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.217962661433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.616508637421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.253737129423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035774467990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256624565184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002887435761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256901430064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000276864880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256907552108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006122044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256902581486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004970622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256902607430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256902634664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256902663669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256902669636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256902669822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256902669867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.256902669862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-538.256902670</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">5.356637738615e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.472873199211e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.914690048060e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=47419072.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77896 IEndB=       77896 NGot=  4160749568 MDV=  4114673237</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4114673237 LenY=  4114653752</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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160749176 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=47348568.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 1.12D+02 4.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 6.44D+01 1.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 1.67D-01 3.50D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 6.53D-05 8.40D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 4.19D-09 5.73D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 1.48D-13 2.88D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.00D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 341 with 78 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 97.13 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">126.466 -2.684 84.864 1.116 -3.783 80.047</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">159.143 -3.519 169.915 -1.637 -16.479 135.304</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT516.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T18:22:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.80092 -18.76068 -18.75859 -10.02717 -9.99675 -9.96348 -9.91346 -9.91313 -9.90479 -9.89374 -9.89117 -1.00265 -0.95603 -0.92616 -0.73732 -0.71829 -0.68190 -0.62959 -0.61817 -0.55147 -0.49452 -0.47764 -0.45337 -0.43687 -0.41441 -0.40989 -0.40165 -0.39517 -0.39092 -0.36937 -0.35829 -0.35718 -0.34812 -0.33786 -0.33188 -0.32204 -0.31698 -0.30975 -0.30102 -0.28838 -0.25419 -0.22740 -0.20620</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.06691 -0.04261 0.05661 0.07961 0.08364 0.10292 0.11074 0.11223 0.11610 0.12940 0.14094 0.14873 0.15303 0.15697 0.15969 0.16947 0.17536 0.18563 0.18670 0.18844 0.19489 0.20520 0.21108 0.22613 0.24513 0.25036 0.25788 0.26754 0.27830 0.28271 0.28613 0.29991 0.31116 0.32589 0.33718 0.34753 0.35926 0.37131 0.38377 0.39022 0.41076 0.42664 0.43596 0.46576 0.47463 0.48850 0.49877 0.51976 0.55414 0.58683 0.63203 0.66440 0.72129 0.72451 0.75574 0.80423 0.81900 0.84230 0.84633 0.84972 0.86954 0.87970 0.94883 0.94978 0.95754 0.97305 1.00311 1.04174 1.05488 1.05809 1.08247 1.08884 1.10173 1.12308 1.13962 1.16696 1.23003 1.24800 1.26297 1.29047 1.39996 1.62079 1.66745 1.74509 22.36816 22.43389 22.47881 22.59327 22.60882 22.62162 22.62735 22.66191 41.51237 41.52073 41.55021</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.274804 -0.259508 -0.219961 0.036800 -0.515635 -0.495939 0.261336 -0.682634 -0.684343 0.240115 -0.766469 0.231565 0.279913 0.252159 0.236513 0.275941 0.212887 0.252600 0.221585 0.208303 0.230847 0.225188 0.257678 0.239758 0.236106</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.274804 -0.259508 -0.219961 0.268364 0.016437 0.016516 0.261336 0.004438 -0.020004 0.240115 -0.032928</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.92118400e-01 1.51141767e-01 -9.04908862e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.26466352e+02 -2.68377525e+00 8.48638032e+01 1.11575557e+00 -3.78333160e+00 8.00467112e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.4708 -4.6112 -0.0003 0.0002 0.0007 3.3504 28.7439 33.7015 60.0163</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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