<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154337</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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="2.0525"
                        y3="-0.6047"
                        z3="-1.3268"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.4514"
                        y3="1.6106"
                        z3="-0.9907"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.3756"
                        y3="1.5387"
                        z3="-0.3236"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.8956"
                        y3="-0.6675"
                        z3="-0.4733"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.2979"
                        y3="-0.5072"
                        z3="0.0804"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0182"
                        y3="0.5390"
                        z3="-0.5822"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.0413"
                        y3="-1.6953"
                        z3="0.5980"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.2002"
                        y3="-1.9350"
                        z3="-0.2060"/>
                  <atom elementType="C" id="a9" x3="2.7961" y3="0.8210" z3="0.4822"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4152"
                        y3="0.4077"
                        z3="-0.2153"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1041"
                        y3="-2.0512"
                        z3="0.0719"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.9424"
                        y3="-0.8534"
                        z3="0.1061"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5478"
                        y3="1.2106"
                        z3="1.9099"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.2316"
                        y3="1.5440"
                        z3="-0.1958"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.2965"
                        y3="-0.9583"
                        z3="0.4475"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.5776"
                        y3="1.4244"
                        z3="0.1482"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.1090"
                        y3="0.1767"
                        z3="0.4696"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.9888"
                        y3="-2.5597"
                        z3="-0.0724"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.1048"
                        y3="-1.4593"
                        z3="0.7183"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6547"
                        y3="-1.9909"
                        z3="1.5788"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.7700"
                        y3="-2.8586"
                        z3="-0.2617"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.5538"
                        y3="-3.0210"
                        z3="0.2526"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5371"
                        y3="0.9220"
                        z3="2.2107"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.2815"
                        y3="0.7217"
                        z3="2.5552"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.6409"
                        y3="2.2953"
                        z3="2.0124"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.8391"
                        y3="2.5269"
                        z3="-0.4410"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.7340"
                        y3="-1.9220"
                        z3="0.6986"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.2131"
                        y3="2.3051"
                        z3="0.1657"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.1581"
                        y3="0.0866"
                        z3="0.7363"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C 14 H 12 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</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/C14H12O3/c1-9(15)13(2)14(17-13)8-7-10-5-3-4-6-11(10)12(14)16/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,17,16,15,14,11,8,9,12,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1CCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s4;s3s5;s6;s8;s10s11;s9;s10;s12;s14;s15s16;s7;s7;s7;s8;s11;s13;s13;s13;s14;s15;s16;s17;/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-24235.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=000154337.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000154337</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 5 6 9 5 6 8 7 9 10 18 19 20 11 21 13 12 14 12 22 15 23 24 25 16 26 17 27 17 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.439 1.4318 1.2259 1.2248 1.5162 1.4958 1.4702 1.494 1.4744 1.4854 1.0952 1.096 1.0949 1.3386 1.0867 1.5006 1.4041 1.3993 1.4624 1.0842 1.4004 1.0933 1.0926 1.0935 1.3944 1.0864 1.396 1.0877 1.3937 1.0862 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 5 5 6 1 1 4 4 7 2 2 4 5 5 5 18 18 19 4 4 11 3 3 5 6 6 12 8 8 12 10 10 11 9 9 9 23 23 24 10 10 16 12 12 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">6 8 6 8 8 7 9 7 9 9 4 10 10 18 19 20 19 20 20 11 21 21 5 13 13 12 14 14 12 22 22 11 15 15 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">113.1537 121.7158 118.9368 117.5305 115.5419 111.8163 112.7749 120.176 120.4844 116.9904 121.4701 120.0373 118.4741 113.0627 110.4639 110.4473 106.4791 108.5623 107.6038 124.9901 118.3863 116.6011 120.5605 123.51 115.9295 119.8833 119.6473 120.4692 119.4911 121.0915 119.406 121.0003 119.086 119.909 110.2551 109.5503 109.4288 109.8877 108.3467 109.3497 119.7995 121.3825 118.8176 120.3794 120.7673 118.8533 120.1142 119.9468 119.939 120.1514 119.9057 119.9429</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">6 6 8 8 1 1 5 5 8 8 1 1 5 5 6 6 1 1 1 4 4 4 9 9 9 1 1 4 4 7 7 2 2 4 4 4 4 21 21 3 3 3 5 5 5 6 6 14 14 6 6 12 12 8 8 22 22 10 10 11 11 10 10 26 26 12 12 27 27 14 14 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">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 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">7 9 7 9 2 10 2 10 2 10 11 21 11 21 11 21 18 19 20 18 19 20 18 19 20 3 13 3 13 3 13 12 14 12 14 12 22 12 22 23 24 25 23 24 25 11 15 11 15 16 26 16 26 10 15 10 15 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">160.997 -1.0825 13.4563 -148.6231 -22.3807 156.0561 42.5196 -139.0436 -169.3157 9.1211 -150.8734 27.3387 141.6196 -40.1682 -7.0098 171.2023 -18.678 100.5284 -140.5481 46.4262 165.6326 -75.4439 -150.8858 -31.6794 87.244 -24.507 155.6004 -90.1043 90.0031 107.2641 -72.6285 172.7685 -7.083 -5.6914 174.4571 0.8192 179.5791 -177.4217 1.3382 138.0684 -100.879 18.9946 -42.0426 79.0101 -161.1164 -0.6845 -179.8983 179.1657 -0.0481 -179.9978 -0.2026 0.1517 179.9468 3.307 -177.4856 -175.4739 3.7334 -0.1045 179.8337 -179.327 0.6111 -0.1028 179.8992 -179.9033 0.0988 0.1537 -179.9502 -179.7856 0.1105 -0.049 -179.9451 179.949 0.0529</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">166</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7375 LenP2D= 25004.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 194 RedAO= T EigKep= 2.88D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 21 out of a maximum of 166</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00029 0.00139 0.00267 0.00850 0.01435 0.01572 0.01794 0.01870 0.01946 0.02110 0.02115 0.02126 0.02138 0.02155 0.02156 0.02168 0.02339 0.02587 0.02817 0.03109 0.04752 0.05770 0.06055 0.07149 0.07410 0.11911 0.14662 0.15519 0.15759 0.15948 0.15998 0.16000 0.16000 0.16008 0.16032 0.16069 0.16137 0.16677 0.18284 0.18547 0.19190 0.21978 0.22286 0.22620 0.23788 0.24504 0.24597 0.24696 0.24938 0.26554 0.27048 0.30350 0.30663 0.32701 0.32812 0.33594 0.34094 0.34284 0.34320 0.34406 0.34438 0.34553 0.34860 0.35072 0.35183 0.35224 0.35254 0.35263 0.35322 0.35485 0.37128 0.38321 0.40635 0.41952 0.44991 0.46038 0.46390 0.47017 0.56230 0.89862 0.92208</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.06362013D-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">0.00122621 0.00000159 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000147 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="156">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="156">2.93228 2.80363 2.40026 2.36978 2.90213 2.87795 2.79479 2.88348 2.92303 2.80368 2.08118 2.08682 2.08773 2.58335 2.06705 2.87922 2.70713 2.67993 2.76939 2.07180 2.68264 2.08270 2.09450 2.08095 2.66108 2.06896 2.66476 2.07139 2.68106 2.06872 2.07018 1.96629 1.99840 2.03758 2.12444 2.06002 2.02550 2.01922 2.12174 2.10914 1.94820 2.08928 2.13675 2.05715 1.94563 1.90267 1.94166 1.88039 1.89872 1.89307 2.12040 2.05755 2.10480 2.09175 2.14106 2.03485 2.10009 2.08556 2.09754 2.13351 2.09370 2.05589 2.09419 2.07352 2.11538 1.96572 1.90546 1.90642 1.88888 1.91241 1.88313 2.10022 2.06335 2.11962 2.10497 2.08293 2.09528 2.08974 2.09816 2.09529 2.10038 2.09126 2.09155 2.69185 0.06448 -0.07375 -2.70111 -0.80174 2.34420 0.31042 -2.82682 3.09032 -0.04691 -2.35737 0.75270 2.78148 -0.39164 0.02051 3.13057 -0.61066 1.46294 -2.73340 0.63804 2.71164 -1.48469 -2.97509 -0.90149 1.18535 -0.78162 2.54335 -2.02347 1.30150 1.58580 -1.37242 -3.09027 0.05150 0.04684 -3.09457 0.00798 3.13495 -3.10124 0.02573 2.71562 -1.46892 0.58648 -0.61499 1.48366 -2.74413 -0.01966 3.13655 3.12176 -0.00522 -3.13748 0.00329 0.00429 -3.13813 -0.00906 3.11756 -3.13634 -0.00972 0.00256 3.14095 -3.12424 0.01416 -0.00062 3.14069 -3.14136 -0.00005 0.00107 3.14088 -3.13730 0.00251 -0.00208 3.14130 3.13980 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="156">0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="156">0.00020 0.00026 0.00001 -0.00004 -0.00021 -0.00006 0.00004 -0.00009 -0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00010 -0.00019 -0.00003 0.00004 0.00000 0.00005 -0.00015 0.00012 -0.00023 0.00010 -0.00003 0.00002 0.00002 0.00009 -0.00001 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00004 0.00012 -0.00008 -0.00014 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00030 -0.00039 0.00003 0.00009 0.00017 -0.00022 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00023 -0.00023 -0.00027 -0.00027 -0.00093 -0.00085 -0.00078 -0.00070 -0.00073 -0.00065 0.00059 0.00041 0.00055 0.00037 0.00051 0.00033 -0.00070 -0.00067 -0.00070 -0.00055 -0.00051 -0.00055 -0.00063 -0.00060 -0.00063 0.00022 0.00074 0.00027 0.00079 0.00025 0.00077 0.00050 0.00044 0.00042 0.00036 -0.00010 -0.00017 0.00008 0.00001 0.00415 0.00419 0.00370 0.00363 0.00367 0.00319 -0.00002 -0.00011 0.00004 -0.00006 0.00003 0.00006 -0.00003 0.00001 -0.00016 -0.00006 -0.00009 0.00001 0.00010 0.00004 0.00000 -0.00005 0.00006 0.00005 0.00003 0.00002 -0.00006 -0.00005 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="156">0.00000 -0.00001 -0.00001 0.00004 0.00006 0.00005 0.00003 -0.00001 0.00007 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00002 0.00010 0.00002 -0.00006 0.00000 -0.00002 -0.00004 -0.00006 0.00008 0.00003 -0.00005 0.00002 -0.00010 0.00008 0.00004 -0.00005 0.00005 -0.00002 0.00003 0.00004 -0.00007 0.00009 0.00005 -0.00010 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00004 0.00008 -0.00014 0.00011 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00017 0.00017 0.00000 0.00000 -0.00022 -0.00016 -0.00024 -0.00019 -0.00006 -0.00001 0.00021 0.00041 0.00022 0.00041 0.00001 0.00021 0.00130 0.00123 0.00128 0.00127 0.00120 0.00125 0.00123 0.00116 0.00121 0.00075 0.00046 0.00079 0.00050 0.00083 0.00054 0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00010 -0.00018 -0.00011 -0.00173 -0.00193 -0.00194 -0.00143 -0.00163 -0.00164 0.00005 0.00007 0.00005 0.00007 0.00000 -0.00005 0.00000 -0.00004 -0.00005 -0.00007 -0.00013 -0.00014 -0.00009 -0.00002 -0.00008 0.00000 -0.00004 -0.00002 0.00000 0.00003 0.00005 0.00006 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="156">0.00019 0.00025 0.00000 0.00000 -0.00015 -0.00002 0.00006 -0.00010 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00004 0.00010 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00017 0.00008 0.00006 -0.00006 0.00005 -0.00016 0.00008 -0.00029 0.00018 0.00000 -0.00004 0.00004 -0.00001 0.00008 -0.00001 -0.00006 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00022 -0.00002 -0.00023 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00032 -0.00043 0.00011 -0.00006 0.00028 -0.00025 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00006 -0.00027 -0.00027 -0.00114 -0.00101 -0.00102 -0.00089 -0.00079 -0.00066 0.00080 0.00082 0.00076 0.00078 0.00052 0.00054 0.00060 0.00057 0.00058 0.00072 0.00069 0.00071 0.00060 0.00056 0.00058 0.00097 0.00120 0.00106 0.00129 0.00108 0.00131 0.00053 0.00048 0.00040 0.00035 -0.00008 -0.00008 -0.00011 -0.00010 0.00241 0.00225 0.00176 0.00220 0.00204 0.00155 0.00003 -0.00004 0.00009 0.00001 0.00003 0.00001 -0.00002 -0.00004 -0.00021 -0.00013 -0.00021 -0.00014 0.00001 0.00002 -0.00007 -0.00006 0.00002 0.00003 0.00004 0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="156">2.93247 2.80387 2.40026 2.36977 2.90198 2.87793 2.79485 2.88338 2.92305 2.80369 2.08119 2.08684 2.08772 2.58334 2.06705 2.87924 2.70710 2.67992 2.76942 2.07180 2.68263 2.08267 2.09459 2.08093 2.66109 2.06896 2.66477 2.07139 2.68107 2.06873 2.07018 1.96630 1.99822 2.03766 2.12450 2.05995 2.02555 2.01906 2.12182 2.10885 1.94839 2.08927 2.13672 2.05718 1.94561 1.90275 1.94165 1.88033 1.89875 1.89305 2.12042 2.05755 2.10478 2.09196 2.14104 2.03462 2.10008 2.08556 2.09755 2.13351 2.09373 2.05586 2.09418 2.07353 2.11538 1.96603 1.90502 1.90653 1.88883 1.91269 1.88288 2.10020 2.06338 2.11960 2.10496 2.08293 2.09529 2.08974 2.09815 2.09529 2.10037 2.09127 2.09154 2.69179 0.06443 -0.07402 -2.70138 -0.80289 2.34319 0.30940 -2.82771 3.08953 -0.04758 -2.35657 0.75352 2.78224 -0.39086 0.02102 3.13111 -0.61006 1.46350 -2.73282 0.63877 2.71233 -1.48399 -2.97450 -0.90093 1.18593 -0.78064 2.54456 -2.02240 1.30280 1.58687 -1.37111 -3.08974 0.05198 0.04724 -3.09423 0.00789 3.13487 -3.10135 0.02563 2.71804 -1.46666 0.58824 -0.61278 1.48570 -2.74258 -0.01963 3.13651 3.12184 -0.00521 -3.13745 0.00330 0.00427 -3.13816 -0.00927 3.11743 -3.13655 -0.00985 0.00256 3.14097 -3.12431 0.01410 -0.00060 3.14072 -3.14132 0.00000 0.00106 3.14089 -3.13732 0.00250 -0.00208 3.14128 3.13979 -0.00004</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">0.000045 0.000010 0.007433 0.001226</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">-1.175777e-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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 5 6 9 5 6 8 7 9 10 18 19 20 11 21 13 12 14 12 22 15 23 24 25 16 26 17 27 17 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.5517 1.4836 1.2702 1.254 1.5357 1.5229 1.4789 1.5259 1.5468 1.4836 1.1013 1.1043 1.1048 1.367 1.0938 1.5236 1.4326 1.4182 1.4655 1.0963 1.4196 1.1021 1.1084 1.1012 1.4082 1.0948 1.4101 1.0961 1.4188 1.0947 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 5 5 6 1 1 4 4 7 2 2 4 5 5 5 18 18 19 4 4 11 3 3 5 6 6 12 8 8 12 10 10 11 9 9 9 23 23 24 10 10 16 12 12 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">6 8 6 8 8 7 9 7 9 9 4 10 10 18 19 20 19 20 20 11 21 21 5 13 13 12 14 14 12 22 22 11 15 15 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">112.6604 114.4997 116.7446 121.7214 118.0303 116.0526 115.693 121.5666 120.8451 111.6237 119.7068 122.427 117.8658 111.4764 109.015 111.2487 107.7384 108.7886 108.4651 121.4899 117.8888 120.5964 119.8482 122.6739 116.5883 120.3262 119.4939 120.1799 122.2411 119.9603 117.7936 119.9882 118.8039 121.2025 112.6272 109.1746 109.2299 108.225 109.573 107.8954 120.3336 118.2211 121.4453 120.606 119.3431 120.0506 119.7332 120.2156 120.0513 120.3427 119.8203 119.8369</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">6 6 8 8 1 1 5 5 8 8 1 1 5 5 6 6 1 1 1 4 4 4 9 9 9 1 1 4 4 7 7 2 2 4 4 4 4 21 21 3 3 3 5 5 5 6 6 14 14 6 6 12 12 8 8 22 22 10 10 11 11 10 10 26 26 12 12 27 27 14 14 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">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 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">7 9 7 9 2 10 2 10 2 10 11 21 11 21 11 21 18 19 20 18 19 20 18 19 20 3 13 3 13 3 13 12 14 12 14 12 22 12 22 23 24 25 23 24 25 11 15 11 15 16 26 16 26 10 15 10 15 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">154.2315 3.6946 -4.2254 -154.7622 -45.9365 134.313 17.7858 -161.9647 177.0625 -2.6879 -135.0674 43.1263 159.367 -22.4393 1.1749 179.3686 -34.9884 83.8202 -156.6123 36.5572 155.3658 -85.0667 -170.4603 -51.6517 67.9158 -44.7834 145.7234 -115.9361 74.5707 90.8596 -78.6336 -177.0593 2.9509 2.6839 -177.3059 0.457 179.6194 -177.6882 1.4742 155.5938 -84.1627 33.6028 -35.2362 85.0073 -157.2272 -1.1263 179.711 178.8634 -0.2992 -179.7643 0.1885 0.2459 -179.8014 -0.5191 178.623 -179.6988 -0.5567 0.1465 179.9634 -179.0056 0.8113 -0.0353 179.9485 -179.9865 -0.0027 0.0615 179.9593 -179.7541 0.1437 -0.119 179.9832 179.8972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.0525"
                                 y3="-0.6047"
                                 z3="-1.3268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.4514"
                                 y3="1.6106"
                                 z3="-0.9907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.3756"
                                 y3="1.5387"
                                 z3="-0.3236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.8956"
                                 y3="-0.6675"
                                 z3="-0.4733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.2979"
                                 y3="-0.5072"
                                 z3="0.0804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.0182"
                                 y3="0.5390"
                                 z3="-0.5822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.0413"
                                 y3="-1.6953"
                                 z3="0.5980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.2002"
                                 y3="-1.9350"
                                 z3="-0.2060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.7961" y3="0.8210" z3="0.4822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4152"
                                 y3="0.4077"
                                 z3="-0.2153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.1041"
                                 y3="-2.0512"
                                 z3="0.0719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.9424"
                                 y3="-0.8534"
                                 z3="0.1061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.5478"
                                 y3="1.2106"
                                 z3="1.9099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.2316"
                                 y3="1.5440"
                                 z3="-0.1958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.2965"
                                 y3="-0.9583"
                                 z3="0.4475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.5776"
                                 y3="1.4244"
                                 z3="0.1482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.1090"
                                 y3="0.1767"
                                 z3="0.4696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.9888"
                                 y3="-2.5597"
                                 z3="-0.0724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.1048"
                                 y3="-1.4593"
                                 z3="0.7183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.6547"
                                 y3="-1.9909"
                                 z3="1.5788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.7700"
                                 y3="-2.8586"
                                 z3="-0.2617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.5538"
                                 y3="-3.0210"
                                 z3="0.2526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.5371"
                                 y3="0.9220"
                                 z3="2.2107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.2815"
                                 y3="0.7217"
                                 z3="2.5552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.6409"
                                 y3="2.2953"
                                 z3="2.0124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.8391"
                                 y3="2.5269"
                                 z3="-0.4410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.7340"
                                 y3="-1.9220"
                                 z3="0.6986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.2131"
                                 y3="2.3051"
                                 z3="0.1657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.1581"
                                 y3="0.0866"
                                 z3="0.7363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O3/c1-9(15)13(2)14(17-13)8-7-10-5-3-4-6-11(10)12(14)16/h3-8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,17,16,15,14,11,8,9,12,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1CCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s4;s3s5;s6;s8;s10s11;s9;s10;s12;s14;s15s16;s7;s7;s7;s8;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9903049 0.3402205 0.2912373</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                            size="194">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.13263 0.85891 0.97363 0.96551 0.99091 1.37631 0.99251 0.22000 0.44503 0.24297 1.13248 0.85915 0.97583 0.85589 1.30776 1.11415 0.96856 0.38689 0.23082 0.31873 1.13253 0.85910 0.98169 0.86113 0.97130 1.18255 1.22052 0.29340 0.31740 0.31309 1.17424 0.81367 0.75250 0.55363 0.83599 0.94827 0.82914 -0.07902 0.05467 0.07193 1.17434 0.81366 0.77240 0.42165 0.86803 0.95562 0.75871 -0.03230 -0.00572 -0.02074 1.17447 0.81356 0.78538 0.36165 0.92664 0.87436 0.72643 0.08966 0.13559 0.15776 1.17415 0.81424 0.72708 0.70851 0.92214 0.89114 0.94255 0.21708 0.17290 0.21704 1.17432 0.81393 0.75067 0.52309 0.94538 0.91553 0.77781 0.02059 0.11795 0.23065 1.17453 0.81372 0.79437 0.32042 0.72730 0.86628 0.90516 0.13415 0.10884 0.05181 1.17428 0.81371 0.75131 0.45670 0.90588 0.92950 0.80554 -0.03682 -0.15844 0.19162 1.17434 0.81394 0.75213 0.53941 0.93398 0.92741 0.77390 0.14672 0.12038 0.25007 1.17432 0.81375 0.75798 0.43751 0.92888 0.92162 0.77554 -0.10952 -0.31157 0.16147 1.17415 0.81424 0.72965 0.69082 0.92856 0.94858 0.88569 0.20408 0.24070 0.14789 1.17436 0.81396 0.75670 0.54505 0.92267 0.95699 0.74613 0.05672 0.18729 0.20415 1.17434 0.81396 0.75314 0.53916 0.91929 0.94274 0.77342 0.07239 0.19699 0.23789 1.17437 0.81410 0.75502 0.52207 0.92502 0.93614 0.76808 0.04826 0.08276 0.21826 1.17439 0.81408 0.75818 0.52301 0.94204 0.92268 0.75482 0.15981 -0.03509 0.22048 0.50905 0.23475 0.51096 0.23614 0.51084 0.26024 0.51853 0.25512 0.51910 0.23284 0.51078 0.24664 0.50814 0.24883 0.50691 0.22659 0.51417 0.19545 0.51975 0.23197 0.51947 0.23688 0.51987 0.24044</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3903 -3.9908 4.9228</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1871</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.9000 -93.1069 -102.6455</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.8674 9.6904 2.9385</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3174 2.1106 -7.4280 -9.8674 9.6904 2.9385</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-73.6401 -13.2265 -11.8067 -26.9021 -23.5959 37.7464 3.3572 4.4680 4.1096 11.0151</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3368.4622 -1022.7882 -453.0734 -110.4724 -4.4165 -16.9207 6.4190 -1.9454 -3.5751 -751.4315 -702.7444 -271.0026 6.4373 -0.3573 18.6983</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="1.883344"
                                 y3="-0.680235"
                                 z3="-1.400435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.54619"
                                 y3="1.693655"
                                 z3="-0.3002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.745783"
                                 y3="1.397364"
                                 z3="-0.38036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.833339"
                                 y3="-0.707526"
                                 z3="-0.258288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.337271"
                                 y3="-0.542573"
                                 z3="0.005309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.013737"
                                 y3="0.557169"
                                 z3="-0.209675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.182914"
                                 y3="-1.6891"
                                 z3="0.551802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.151239"
                                 y3="-2.008045"
                                 z3="-0.083223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.929157"
                                 y3="0.834563"
                                 z3="0.387084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.480775"
                                 y3="0.403502"
                                 z3="-0.050349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.202095"
                                 y3="-2.086526"
                                 z3="0.093284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.058557"
                                 y3="-0.897468"
                                 z3="0.110413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.666259"
                                 y3="1.319805"
                                 z3="1.80724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.308394"
                                 y3="1.555091"
                                 z3="-0.058527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.465319"
                                 y3="-1.006569"
                                 z3="0.266495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.702455"
                                 y3="1.430117"
                                 z3="0.096247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.279772"
                                 y3="0.144556"
                                 z3="0.260298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.860467"
                                 y3="-2.659019"
                                 z3="0.141705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.235451"
                                 y3="-1.532246"
                                 z3="0.25678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.131591"
                                 y3="-1.734234"
                                 z3="1.654464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.760275"
                                 y3="-2.915489"
                                 z3="-0.129068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.682643"
                                 y3="-3.064468"
                                 z3="0.214459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.672722"
                                 y3="1.022091"
                                 z3="2.179954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.432724"
                                 y3="0.893933"
                                 z3="2.4852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.758598"
                                 y3="2.416666"
                                 z3="1.838668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.833368"
                                 y3="2.533141"
                                 z3="-0.186829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.916839"
                                 y3="-1.997779"
                                 z3="0.389551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.339415"
                                 y3="2.320434"
                                 z3="0.090482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.364053"
                                 y3="0.045387"
                                 z3="0.381119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O3/c1-9(15)13(2)14(17-13)8-7-10-5-3-4-6-11(10)12(14)16/h3-8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,17,16,15,14,11,8,9,12,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1CCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s4;s3s5;s6;s8;s10s11;s9;s10;s12;s14;s15s16;s7;s7;s7;s8;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.938341 0.000000 2.970800 3.214283 0.000000 1.551694 2.418653 3.595525 0.000000 1.483615 2.881323 2.428169 1.535742 0.000000 2.558905 1.270162 3.856042 1.522943 2.604398 0.000000 2.553022 4.372785 3.272921 2.672122 1.525874 3.980471 0.000000 2.549179 3.729028 4.960429 1.478938 2.633283 2.573622 3.113845 0.000000 2.565846 2.624678 1.254031 2.680858 1.546799 3.015576 2.541732 4.002305 0.000000 3.783452 2.415679 5.330439 2.575411 3.933907 1.483643 5.146995 2.912063 4.452489 0.000000 3.705237 4.183431 6.069871 2.483593 3.862465 2.914293 4.426792 1.367050 5.068168 2.509688 0.000000 4.227107 3.696921 6.260790 2.921486 4.411383 2.529766 5.319260 2.480741 5.287133 1.432551 1.465497 0.000000 3.860349 3.012601 2.440693 3.425796 2.612210 3.439759 3.300995 4.579712 1.523620 4.635530 5.431841 5.488116 0.000000 4.936402 2.868145 6.064777 3.876832 5.097693 2.506820 6.407163 4.329705 5.305627 1.418160 3.808979 2.471033 5.318235 0.000000 5.611892 4.868732 7.628716 4.340885 5.826968 3.819088 6.689263 3.768918 6.655346 2.455017 2.513661 1.419592 6.736628 2.829526 0.000000 6.155874 4.275232 7.463544 5.026793 6.354374 3.802929 7.572671 5.167604 6.664650 2.451794 4.314927 2.849606 6.595467 1.408183 2.454111 0.000000 6.436016 5.099389 8.147976 5.209499 6.657508 4.311633 7.690185 4.938173 7.242986 2.828063 3.804960 2.458063 7.212599 2.444911 1.410129 1.418758 0.000000 2.692313 4.949437 4.184565 2.842106 2.184418 4.327630 1.101315 2.795403 3.502863 5.316230 4.102987 5.225021 4.317727 6.672027 6.539245 7.732726 7.671839 0.000000 3.000782 4.932272 3.037818 3.538336 2.155406 4.758028 1.104299 4.125866 2.706504 6.042903 5.468168 6.327630 3.605618 7.242442 7.718697 8.474179 8.678749 1.781415 0.000000 3.464310 4.717566 3.784792 3.161442 2.184196 4.314931 1.104778 3.460784 2.871576 5.361923 4.619765 5.479226 3.093061 6.583877 6.780499 7.690601 7.771863 1.793649 1.792436 0.000000 2.806068 4.617286 5.251391 2.212947 2.852315 3.558785 2.799427 1.093838 4.362724 4.005522 2.141848 3.474993 5.031877 5.422895 4.653610 6.233059 5.909108 2.133050 3.760198 3.193664 0.000000 4.583526 5.279422 7.051920 3.479774 4.750095 4.010161 5.067453 2.137234 6.041601 3.483919 1.096348 2.201823 6.377441 4.669733 2.723157 4.928986 4.128560 4.561747 6.113373 5.198075 2.471448 0.000000 3.970071 2.805572 3.315664 3.105023 2.760233 2.961524 3.504586 4.076593 2.197312 3.911706 4.720410 4.678692 1.102119 4.598279 5.846045 5.779347 6.315642 4.372159 4.097660 3.162557 4.654963 5.641064 0.000000 4.469535 4.090242 2.926241 4.104656 3.068131 4.387921 3.236124 5.078033 2.158517 5.550855 6.007158 6.245230 1.108361 6.314120 7.491165 7.543565 8.061907 4.294522 3.390659 2.772736 5.337422 6.855084 1.790867 0.000000 4.566032 3.161052 2.633932 4.226633 3.506539 3.916539 4.323584 5.483617 2.153888 5.059001 6.245974 6.097158 1.101189 5.478693 7.275123 6.764209 7.562565 5.352816 4.503040 4.171693 6.024712 7.239165 1.800123 1.786383 0.000000 5.060886 2.525843 5.696874 4.197422 5.185668 2.686269 6.598180 4.956992 5.088830 2.162940 4.671006 3.450818 5.069037 1.094849 3.924069 2.188672 3.448210 7.007035 7.318109 6.800858 6.034724 5.613998 4.491948 6.128496 5.020195 0.000000 6.211449 5.832758 8.416386 4.964740 6.432663 4.703301 7.108312 4.095471 7.408768 3.448779 2.732305 2.177571 7.506890 3.925653 1.096134 3.447094 2.176701 6.813997 8.166651 7.165880 4.794430 2.481957 6.600633 8.171280 8.133187 5.020190 0.000000 7.067501 4.941115 8.151330 6.003963 7.265136 4.680885 8.536662 6.239542 7.424818 3.444748 5.409629 3.944313 7.282032 2.175546 3.444413 1.094721 2.183309 8.754192 9.402080 8.643049 7.312314 6.005911 6.495951 8.256859 7.310760 2.530300 4.349135 0.000000 7.498348 6.173488 9.241040 6.275619 7.732873 5.407110 8.722856 5.903444 8.330677 3.923553 4.685062 3.447979 8.254931 3.436502 2.173694 2.181636 1.095490 8.661055 9.729073 8.772938 6.821619 4.822007 7.328435 9.084628 8.586319 4.356286 2.503803 2.512009 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0237081 0.3193512 0.2690497</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7340 LenP2D= 24764.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 194 RedAO= T EigKep= 3.24D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-764.971062958186</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.065430920375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094367962189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.156888503307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091457582932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.308015413050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.848873090257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.204171119158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.896155706107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.258209996430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054038877272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.297246157739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039036161309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.298939327378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001693169639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.299070303349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130975970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.299108934366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038631017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.299111524548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002590182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.299069611995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041912553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.299069795536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.299069864962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.299070039257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.299070063579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.299070064593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.299070064689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.299070064711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.299070064690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-765.299070065</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.629524519372e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.132487770262e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.430899384765e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   939524096 MDV=   760492183</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492183 LenY=   760454106</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.33384099e+00 -1.57008811e+00 1.93676118e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014621432 -0.010168973 -0.056652651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024704991 0.049915998 -0.018340051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025724349 0.025964514 -0.024534480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034460315 -0.005718309 0.021036954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011966601 -0.015742980 -0.001900918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029475132 -0.021430371 0.013874820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007516919 -0.008906937 0.019975774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023705378 -0.021385043 -0.011101417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011011790 0.006428839 0.026234046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014275474 0.000443841 -0.000685601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017158203 0.015887232 0.000705012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006061100 -0.018870408 0.005399665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002914951 0.006961290 0.001388259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002510440 0.009262240 -0.001136473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009796781 -0.004894809 0.002464117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004259331 0.012641380 -0.001109152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010604544 -0.006780354 0.003461932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003547062 -0.000257725 -0.004052774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005716566 0.002076282 0.000591374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064344 -0.004298259 0.007270159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008390183 -0.002758890 -0.000800154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003574439 -0.005768670 0.002388717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005390470 -0.004081838 0.005562538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003695240 -0.003861449 0.008002431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003083793 0.004784515 0.001636721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007063157 0.002293845 -0.002372395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067582 -0.006156205 0.000850862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003397018 0.005076581 0.000210714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006170581 -0.000655335 0.001631973</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056652651</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014166930</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">-765.325814235874</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325844410216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030174342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325880510566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036100350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325876737066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003773500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325881226919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004489853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325881237463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325881306209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325881310523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325881310645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325881310715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325881310727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-765.325881311</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.616484821060e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.086094222545e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.408538892400e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   939524096 MDV=   760492183</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492183 LenY=   760454106</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="194">-18.794218 -18.771005 -18.754251 -10.004847 -9.996540 -9.987100 -9.986904 -9.946891 -9.937335 -9.935268 -9.934162 -9.932998 -9.931493 -9.929881 -9.929534 -9.913451 -9.900035 -0.989997 -0.959164 -0.949038 -0.813521 -0.761244 -0.713664 -0.712276 -0.693850 -0.669694 -0.656240 -0.594074 -0.587193 -0.567846 -0.544963 -0.501348 -0.488366 -0.470962 -0.452448 -0.435887 -0.423070 -0.409798 -0.407173 -0.401482 -0.397854 -0.392704 -0.387257 -0.379997 -0.370270 -0.367349 -0.361271 -0.348701 -0.340284 -0.335977 -0.328102 -0.317966 -0.307177 -0.305162 -0.278401 -0.251943 -0.242810 -0.225132 -0.218702 -0.197012 -0.130957 -0.081175 -0.061472 -0.031851 -0.018954 0.039691 0.061488 0.074583 0.084038 0.089428 0.101308 0.114096 0.115558 0.120615 0.122028 0.128036 0.132092 0.140821 0.143102 0.153328 0.159769 0.173368 0.184933 0.190911 0.197983 0.207131 0.208521 0.220478 0.226681 0.232439 0.238411 0.252410 0.257762 0.264563 0.267522 0.279823 0.289272 0.292560 0.294083 0.315079 0.323681 0.332049 0.337231 0.340126 0.345006 0.349731 0.361189 0.365639 0.368203 0.369955 0.377016 0.390976 0.397344 0.402973 0.406813 0.409317 0.427328 0.432497 0.445669 0.452519 0.460453 0.471007 0.492170 0.500539 0.505588 0.521063 0.533149 0.550635 0.560554 0.566768 0.583011 0.606836 0.616312 0.636139 0.650542 0.673795 0.685405 0.698155 0.723983 0.752890 0.763502 0.781968 0.817487 0.820079 0.837153 0.872089 0.897086 0.901372 0.905724 0.924642 0.930140 0.939721 0.962934 0.970082 0.981268 0.987234 1.019114 1.064575 1.078447 1.081304 1.101035 1.114996 1.140893 1.144249 1.154656 1.178952 1.186179 1.210238 1.226694 1.259976 1.285986 1.298696 1.427378 1.452692 1.636989 1.702356 1.758083 22.258898 22.446044 22.480477 22.542543 22.549755 22.560807 22.604670 22.614167 22.630536 22.661068 22.667252 22.696006 22.740097 22.763005 41.503310 41.543936 41.562635</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="194">29.117200 29.116405 29.116750 15.953652 15.956517 15.955593 15.955714 15.953516 15.952023 15.955704 15.953565 15.954088 15.954187 15.954276 15.955433 15.955153 15.954807 2.266033 2.642960 2.669097 1.518025 1.560427 1.614917 1.676176 1.684484 1.449814 1.781849 1.597052 1.567428 1.560303 1.481998 1.675536 1.279408 1.417736 1.499579 1.269791 1.414693 1.314062 1.382890 1.265972 1.473457 1.473176 1.627155 1.247960 1.442858 1.284519 1.639159 1.353371 1.657824 1.525867 1.622101 1.532731 1.499007 1.794483 1.488957 1.369589 2.347445 1.585839 2.252892 2.301038 1.875793 1.484337 2.113319 1.772158 1.608556 2.292979 1.982717 1.187651 1.306357 1.354366 1.253030 1.283782 1.162032 1.469205 1.816188 1.081465 1.189077 1.380602 1.229356 1.342459 1.386399 1.763387 1.933992 1.279074 1.358729 1.392432 1.004105 1.448953 1.564277 1.102844 1.391725 1.530429 1.340539 1.459154 1.763546 1.591047 1.434842 1.586626 1.858885 1.730498 2.086187 1.686518 1.800658 1.773879 1.800073 1.805322 1.537274 1.859820 1.752610 2.035023 1.934435 1.809961 2.229111 2.173960 2.128203 2.126540 2.319040 1.915803 1.758104 1.946773 2.190362 1.673017 2.263414 2.386921 2.678950 2.461456 1.801578 1.961734 2.115871 2.125383 2.085683 3.346007 1.879635 2.725678 2.331376 2.616835 2.361010 2.389445 2.230160 2.107141 2.205373 2.581097 2.572734 2.332368 2.528662 2.843673 2.862907 2.923889 2.926416 2.806932 2.916963 2.862697 2.737133 2.881431 3.039966 2.889768 2.954650 2.633109 2.788815 2.664494 2.731803 2.805157 2.716231 2.761719 3.033875 2.846659 2.947962 2.833910 2.697224 2.812001 2.905174 2.789224 2.890487 2.912434 5.295817 5.115399 5.315284 57.415783 57.413116 57.410553 57.403854 57.407853 57.404776 57.378359 57.405636 57.398540 57.389722 57.404885 57.396182 57.394853 57.379464 105.845386 105.844233 105.840029</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.616484821060D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4544S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 05:01:20 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.198415 -0.150248 -0.132712 0.044983 0.294352 -0.045488 -0.786829 -0.269917 0.103430 0.166726 -0.432273 0.450024 -0.764371 -0.364020 -0.423326 -0.244065 -0.234390 0.256192 0.252897 0.228921 0.226354 0.248060 0.242578 0.243024 0.266507 0.290380 0.248281 0.243654 0.239690</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="55">-9.98710 -9.98690 -9.94689 -9.93734 -9.93527 -9.93416 -9.93300 -9.93149 -9.92988 -9.92953 -9.91345 -9.90003 -0.99000 -0.95916 -0.94904 -0.81352 -0.76124 -0.71366 -0.71228 -0.69385 -0.66969 -0.65624 -0.59407 -0.58719 -0.56785 -0.54496 -0.50135 -0.48837 -0.47096 -0.45245 -0.43589 -0.42307 -0.40980 -0.40717 -0.40148 -0.39785 -0.39270 -0.38726 -0.38000 -0.37027 -0.36735 -0.36127 -0.34870 -0.34028 -0.33598 -0.32810 -0.31797 -0.30718 -0.30516 -0.27840 -0.25194 -0.24281 -0.22513 -0.21870 -0.19701</array>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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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">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  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="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">1.13280 0.85881 0.98311 0.98519 0.98064 1.36526 0.94004 0.25679 0.46599 0.27092 1.13255 0.85909 0.97708 0.88086 1.27442 1.11145 0.97252 0.38035 0.25102 0.34865 1.13256 0.85911 0.98068 0.86993 1.00444 1.16951 1.18637 0.28937 0.35514 0.33088 1.17440 0.81368 0.74696 0.62074 0.84808 0.92881 0.77714 -0.10491 0.00229 0.11031 1.17449 0.81373 0.76110 0.50341 0.85324 0.92869 0.73377 -0.04359 0.01354 0.00521 1.17456 0.81359 0.78423 0.40346 0.92546 0.86855 0.69006 0.06814 0.11603 0.17632 1.17419 0.81427 0.72472 0.72404 0.91780 0.88732 0.92684 0.21026 0.17292 0.20899 1.17437 0.81398 0.75181 0.53550 0.93697 0.90941 0.76477 0.04394 0.12671 0.23274 1.17470 0.81375 0.79587 0.36831 0.73574 0.82007 0.86963 0.09762 0.09805 0.05813 1.17431 0.81376 0.74863 0.48375 0.89952 0.92222 0.79752 -0.08250 -0.18488 0.23069 1.17438 0.81396 0.75082 0.56506 0.93002 0.92268 0.76144 0.13926 0.11628 0.25425 1.17437 0.81379 0.75772 0.45948 0.92685 0.91299 0.75877 -0.13442 -0.31345 0.18997 1.17421 0.81428 0.72927 0.69894 0.92580 0.93790 0.87071 0.20893 0.24726 0.15392 1.17440 0.81397 0.75687 0.56492 0.92688 0.95227 0.72436 0.05747 0.18012 0.21005 1.17438 0.81400 0.75262 0.55597 0.91416 0.94065 0.75976 0.06634 0.18744 0.24711 1.17441 0.81413 0.75473 0.53806 0.92344 0.92962 0.75341 0.04035 0.07648 0.23715 1.17444 0.81411 0.75875 0.53933 0.94571 0.91479 0.73362 0.14927 -0.03803 0.23065 0.50954 0.25566 0.50568 0.23298 0.50673 0.26322 0.51365 0.25749 0.51425 0.24668 0.50921 0.25044 0.50272 0.26464 0.50350 0.22771 0.51004 0.20241 0.51502 0.23924 0.51472 0.24392 0.51507 0.24845</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.239553 -0.187987 -0.177987 0.082486 0.256406 -0.020381 -0.761364 -0.290193 0.168147 0.196977 -0.428146 0.453918 -0.761216 -0.361308 -0.412414 -0.241786 -0.222641 0.234798 0.261345 0.230044 0.228864 0.239075 0.240352 0.232642 0.268792 0.287552 0.245738 0.241362 0.236479</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.78521700e+00 -1.49125335e+00 1.69382380e+00</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">-4.5376 -3.7904 4.3053</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.3138</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.9905 -92.5426 -103.1532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.0392 10.3821 1.3069</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.5716 3.0195 -7.5912 -10.0392 10.3821 1.3069</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-108.3942 -8.4787 -23.0649 -27.3976 -28.2351 29.7162 7.7049 9.7259 -2.6517 8.8346</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3725.2976 -1054.2253 -379.7389 -159.8781 13.5748 -27.7616 -23.4117 -19.1236 -33.7191 -804.7440 -758.1760 -266.2311 5.2675 -3.3494 12.1653</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">-765.3258813</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.887E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.002E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.3988918,2.2449467,-5.6438386,-7.4638734,7.718866,0.971642</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.785217 -1.4912534 1.6938238</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="1.88334352"
                        y3="-0.68023452"
                        z3="-1.40043467">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006259 0.000005630 -0.000034205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001683 0.000004272 0.000006725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009706 0.000014239 -0.000006637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007701 0.000046513 0.000025187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000031553 -0.000081066 0.000039441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003610 -0.000010213 -0.000012937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000024206 0.000020865 0.000001539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005854 -0.000001734 -0.000012012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000018138 0.000034982 0.000008591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013341 -0.000002614 0.000003606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012680 -0.000007945 -0.000004688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008934 0.000011140 -0.000002321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000099053 0.000032329 -0.000046656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014486 -0.000002838 -0.000000731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005188 -0.000009007 -0.000003362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006347 -0.000005380 0.000000756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002799 0.000001608 -0.000002193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006633 0.000000567 -0.000004935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006202 0.000001607 0.000001109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000136 0.000001362 -0.000001522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000236 -0.000001439 0.000004250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000098 -0.000001086 -0.000004404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000026355 -0.000017911 0.000022685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000027887 -0.000016154 0.000012006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000026630 -0.000011656 0.000015098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004475 0.000001149 0.000002996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001481 -0.000002854 -0.000005021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000837 -0.000001180 0.000000329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000506 -0.000003184 -0.000002692</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.54618967"
                        y3="1.69365483"
                        z3="-0.30019968"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.74578334"
                        y3="1.39736441"
                        z3="-0.38036014"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.83333885"
                        y3="-0.70752618"
                        z3="-0.25828826"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.33727067"
                        y3="-0.54257292"
                        z3="0.00530865"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.01373722"
                        y3="0.55716926"
                        z3="-0.20967488"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.18291354"
                        y3="-1.68910006"
                        z3="0.55180177"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.15123898"
                        y3="-2.00804527"
                        z3="-0.08322308"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.92915741"
                        y3="0.83456341"
                        z3="0.38708423"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.48077451"
                        y3="0.40350223"
                        z3="-0.05034883"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.20209461"
                        y3="-2.08652632"
                        z3="0.09328355"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.05855745"
                        y3="-0.8974681"
                        z3="0.11041265"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.66625914"
                        y3="1.31980496"
                        z3="1.80724048"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.30839429"
                        y3="1.55509109"
                        z3="-0.05852716"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4653186"
                        y3="-1.00656947"
                        z3="0.26649531"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.70245538"
                        y3="1.4301171"
                        z3="0.09624738"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.27977186"
                        y3="0.14455615"
                        z3="0.26029769"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.86046724"
                        y3="-2.65901882"
                        z3="0.14170461"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.23545065"
                        y3="-1.5322456"
                        z3="0.25677997"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.13159117"
                        y3="-1.7342339"
                        z3="1.65446379"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.76027511"
                        y3="-2.91548911"
                        z3="-0.12906817"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.68264337"
                        y3="-3.06446752"
                        z3="0.21445932"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.67272155"
                        y3="1.0220913"
                        z3="2.1799545"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.43272351"
                        y3="0.8939334"
                        z3="2.48520002"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.75859826"
                        y3="2.41666596"
                        z3="1.83866786"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.83336758"
                        y3="2.53314116"
                        z3="-0.18682946"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.91683929"
                        y3="-1.99777898"
                        z3="0.38955122"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.33941499"
                        y3="2.32043405"
                        z3="0.09048231"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.36405348"
                        y3="0.04538745"
                        z3="0.381119"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12O3/c1-9(15)13(2)14(17-13)8-7-10-5-3-4-6-11(10)12(14)16/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,17,16,15,14,11,8,9,12,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1CCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s4;s3s5;s6;s8;s10s11;s9;s10;s12;s14;s15s16;s7;s7;s7;s8;s11;s13;s13;s13;s14;s15;s16;s17;/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-KIMIK2097</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154337</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12O3)]</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="1.88334"
                        y3="-0.68024"
                        z3="-1.40044"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.54619"
                        y3="1.69366"
                        z3="-0.3002"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.74578"
                        y3="1.39736"
                        z3="-0.38036"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.83334"
                        y3="-0.70753"
                        z3="-0.25829"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.33727"
                        y3="-0.54257"
                        z3="0.00531"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.01374"
                        y3="0.55717"
                        z3="-0.20968"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.18291"
                        y3="-1.6891"
                        z3="0.5518"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.15124"
                        y3="-2.00805"
                        z3="-0.08322"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.92916"
                        y3="0.83456"
                        z3="0.38708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.48078"
                        y3="0.4035"
                        z3="-0.05035"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2021"
                        y3="-2.08653"
                        z3="0.09328"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.05856"
                        y3="-0.89747"
                        z3="0.11041"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.66626"
                        y3="1.31981"
                        z3="1.80724"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.30839"
                        y3="1.55509"
                        z3="-0.05853"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.46532"
                        y3="-1.00657"
                        z3="0.2665"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.70246"
                        y3="1.43012"
                        z3="0.09625"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.27977"
                        y3="0.14456"
                        z3="0.2603"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.86047"
                        y3="-2.65902"
                        z3="0.14171"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.23545"
                        y3="-1.53225"
                        z3="0.25678"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.13159"
                        y3="-1.73423"
                        z3="1.65446"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.76028"
                        y3="-2.91549"
                        z3="-0.12907"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.68264"
                        y3="-3.06447"
                        z3="0.21446"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.67272"
                        y3="1.02209"
                        z3="2.17995"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.43272"
                        y3="0.89393"
                        z3="2.4852"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7586"
                        y3="2.41667"
                        z3="1.83867"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.83337"
                        y3="2.53314"
                        z3="-0.18683"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.91684"
                        y3="-1.99778"
                        z3="0.38955"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.33941"
                        y3="2.32043"
                        z3="0.09048"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.36405"
                        y3="0.04539"
                        z3="0.38112"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C 14 H 12 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</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/C14H12O3/c1-9(15)13(2)14(17-13)8-7-10-5-3-4-6-11(10)12(14)16/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,17,16,15,14,11,8,9,12,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1CCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s4;s3s5;s6;s8;s10s11;s9;s10;s12;s14;s15s16;s7;s7;s7;s8;s11;s13;s13;s13;s14;s15;s16;s17;/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-23063.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=000154337-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000154337</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000156 0.000035 0.181702 0.032079</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.016129e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1150.5809807555</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.883344"
                                 y3="-0.680235"
                                 z3="-1.400435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.54619"
                                 y3="1.693655"
                                 z3="-0.3002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.745783"
                                 y3="1.397364"
                                 z3="-0.38036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.833339"
                                 y3="-0.707526"
                                 z3="-0.258288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.337271"
                                 y3="-0.542573"
                                 z3="0.005309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.013737"
                                 y3="0.557169"
                                 z3="-0.209675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.182914"
                                 y3="-1.6891"
                                 z3="0.551802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.151239"
                                 y3="-2.008045"
                                 z3="-0.083223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.929157"
                                 y3="0.834563"
                                 z3="0.387084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.480775"
                                 y3="0.403502"
                                 z3="-0.050349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.202095"
                                 y3="-2.086526"
                                 z3="0.093284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.058557"
                                 y3="-0.897468"
                                 z3="0.110413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.666259"
                                 y3="1.319805"
                                 z3="1.80724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.308394"
                                 y3="1.555091"
                                 z3="-0.058527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.465319"
                                 y3="-1.006569"
                                 z3="0.266495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.702455"
                                 y3="1.430117"
                                 z3="0.096247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.279772"
                                 y3="0.144556"
                                 z3="0.260298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.860467"
                                 y3="-2.659019"
                                 z3="0.141705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.235451"
                                 y3="-1.532246"
                                 z3="0.25678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.131591"
                                 y3="-1.734234"
                                 z3="1.654464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.760275"
                                 y3="-2.915489"
                                 z3="-0.129068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.682643"
                                 y3="-3.064468"
                                 z3="0.214459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.672722"
                                 y3="1.022091"
                                 z3="2.179954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.432724"
                                 y3="0.893933"
                                 z3="2.4852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.758598"
                                 y3="2.416666"
                                 z3="1.838668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.833368"
                                 y3="2.533141"
                                 z3="-0.186829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.916839"
                                 y3="-1.997779"
                                 z3="0.389551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.339415"
                                 y3="2.320434"
                                 z3="0.090482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.364053"
                                 y3="0.045387"
                                 z3="0.381119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O3/c1-9(15)13(2)14(17-13)8-7-10-5-3-4-6-11(10)12(14)16/h3-8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,17,16,15,14,11,8,9,12,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1CCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s4;s3s5;s6;s8;s10s11;s9;s10;s12;s14;s15s16;s7;s7;s7;s8;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.938342 0.000000 2.970799 3.214282 0.000000 1.551694 2.418653 3.595524 0.000000 1.483616 2.881323 2.428168 1.535742 0.000000 2.558905 1.270163 3.856041 1.522943 2.604398 0.000000 2.553022 4.372785 3.272920 2.672122 1.525874 3.980471 0.000000 2.549179 3.729028 4.960428 1.478938 2.633284 2.573622 3.113846 0.000000 2.565845 2.624677 1.254031 2.680857 1.546798 3.015575 2.541732 4.002304 0.000000 3.783453 2.415679 5.330439 2.575412 3.933908 1.483644 5.146996 2.912063 4.452489 0.000000 3.705237 4.183431 6.069870 2.483593 3.862466 2.914293 4.426792 1.367050 5.068168 2.509688 0.000000 4.227107 3.696921 6.260789 2.921486 4.411383 2.529766 5.319260 2.480741 5.287132 1.432550 1.465496 0.000000 3.860349 3.012600 2.440693 3.425795 2.612210 3.439758 3.300995 4.579712 1.523620 4.635530 5.431841 5.488115 0.000000 4.936402 2.868145 6.064776 3.876832 5.097693 2.506820 6.407163 4.329705 5.305626 1.418160 3.808979 2.471033 5.318235 0.000000 5.611893 4.868733 7.628716 4.340885 5.826968 3.819088 6.689264 3.768919 6.655346 2.455016 2.513661 1.419593 6.736628 2.829526 0.000000 6.155875 4.275232 7.463543 5.026792 6.354374 3.802929 7.572671 5.167603 6.664649 2.451793 4.314926 2.849606 6.595467 1.408183 2.454110 0.000000 6.436017 5.099390 8.147975 5.209499 6.657509 4.311633 7.690185 4.938173 7.242986 2.828063 3.804959 2.458063 7.212599 2.444911 1.410128 1.418758 0.000000 2.692313 4.949437 4.184564 2.842106 2.184418 4.327630 1.101315 2.795403 3.502862 5.316230 4.102987 5.225020 4.317727 6.672027 6.539246 7.732726 7.671839 0.000000 3.000782 4.932272 3.037818 3.538336 2.155407 4.758028 1.104299 4.125867 2.706505 6.042904 5.468168 6.327630 3.605618 7.242443 7.718697 8.474179 8.678750 1.781415 0.000000 3.464310 4.717566 3.784791 3.161441 2.184196 4.314931 1.104778 3.460784 2.871576 5.361923 4.619765 5.479225 3.093061 6.583877 6.780500 7.690601 7.771863 1.793649 1.792436 0.000000 2.806068 4.617286 5.251391 2.212948 2.852316 3.558784 2.799427 1.093838 4.362723 4.005522 2.141849 3.474993 5.031876 5.422895 4.653610 6.233058 5.909108 2.133050 3.760198 3.193664 0.000000 4.583526 5.279423 7.051919 3.479775 4.750095 4.010161 5.067453 2.137234 6.041601 3.483919 1.096349 2.201823 6.377441 4.669734 2.723158 4.928987 4.128561 4.561746 6.113373 5.198075 2.471448 0.000000 3.970071 2.805572 3.315663 3.105022 2.760232 2.961524 3.504585 4.076592 2.197312 3.911706 4.720409 4.678691 1.102118 4.598279 5.846046 5.779347 6.315642 4.372158 4.097660 3.162557 4.654963 5.641065 0.000000 4.469535 4.090243 2.926240 4.104656 3.068131 4.387921 3.236123 5.078033 2.158517 5.550856 6.007158 6.245230 1.108362 6.314120 7.491165 7.543565 8.061907 4.294521 3.390659 2.772736 5.337422 6.855084 1.790868 0.000000 4.566033 3.161052 2.633932 4.226633 3.506539 3.916539 4.323584 5.483617 2.153889 5.059002 6.245974 6.097158 1.101189 5.478692 7.275123 6.764208 7.562565 5.352816 4.503040 4.171693 6.024712 7.239165 1.800123 1.786383 0.000000 5.060887 2.525844 5.696874 4.197422 5.185669 2.686270 6.598180 4.956992 5.088830 2.162940 4.671005 3.450817 5.069037 1.094848 3.924069 2.188671 3.448210 7.007036 7.318109 6.800858 6.034724 5.613998 4.491948 6.128496 5.020195 0.000000 6.211449 5.832758 8.416385 4.964740 6.432663 4.703301 7.108312 4.095471 7.408767 3.448778 2.732304 2.177571 7.506889 3.925653 1.096134 3.447094 2.176701 6.813996 8.166651 7.165879 4.794429 2.481958 6.600633 8.171280 8.133187 5.020189 0.000000 7.067502 4.941115 8.151330 6.003963 7.265136 4.680885 8.536663 6.239541 7.424818 3.444747 5.409629 3.944313 7.282032 2.175546 3.444412 1.094722 2.183309 8.754192 9.402081 8.643049 7.312314 6.005912 6.495951 8.256859 7.310759 2.530300 4.349135 0.000000 7.498348 6.173488 9.241039 6.275618 7.732873 5.407110 8.722856 5.903443 8.330676 3.923552 4.685061 3.447979 8.254930 3.436502 2.173693 2.181636 1.095490 8.661054 9.729073 8.772937 6.821618 4.822007 7.328435 9.084628 8.586319 4.356285 2.503802 2.512010 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12O3</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="-1.743182"
                                 y3="0.790437"
                                 z3="-1.465885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.445091"
                                 y3="-1.669584"
                                 z3="-0.518727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.640269"
                                 y3="-1.340839"
                                 z3="-0.638615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.715974"
                                 y3="0.724308"
                                 z3="-0.304753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.225992"
                                 y3="0.553198"
                                 z3="-0.083232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.120971"
                                 y3="-0.547718"
                                 z3="-0.333511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.0742"
                                 y3="1.663411"
                                 z3="0.530168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.028288"
                                 y3="2.002464"
                                 z3="-0.02074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.835123"
                                 y3="-0.843267"
                                 z3="0.184037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.585597"
                                 y3="-0.418787"
                                 z3="-0.134898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.321784"
                                 y3="2.05612"
                                 z3="0.187239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.169276"
                                 y3="0.861767"
                                 z3="0.13287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.604021"
                                 y3="-1.434316"
                                 z3="1.569197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.405023"
                                 y3="-1.573659"
                                 z3="-0.212284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.573388"
                                 y3="0.94701"
                                 z3="0.323783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.796575"
                                 y3="-1.472381"
                                 z3="-0.021745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.379615"
                                 y3="-0.207433"
                                 z3="0.248152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.736773"
                                 y3="2.658181"
                                 z3="0.199306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.121736"
                                 y3="1.537782"
                                 z3="0.20404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.044537"
                                 y3="1.62653"
                                 z3="1.633932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.629836"
                                 y3="2.915988"
                                 z3="-0.011062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.806748"
                                 y3="3.018295"
                                 z3="0.389744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.61602"
                                 y3="-1.173452"
                                 z3="1.982076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.380801"
                                 y3="-1.05315"
                                 z3="2.261867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.704748"
                                 y3="-2.529673"
                                 z3="1.517556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.92572"
                                 y3="-2.535463"
                                 z3="-0.421796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.029388"
                                 y3="1.922526"
                                 z3="0.528584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.427191"
                                 y3="-2.365253"
                                 z3="-0.081074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.46195"
                                 y3="-0.126732"
                                 z3="0.396934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O3/c1-9(15)13(2)14(17-13)8-7-10-5-3-4-6-11(10)12(14)16/h3-8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,17,16,15,14,11,8,9,12,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1CCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s4;s3s5;s6;s8;s10s11;s9;s10;s12;s14;s15s16;s7;s7;s7;s8;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0237082 0.3193512 0.2690497</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7340 LenP2D= 24764.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 194 RedAO= T EigKep= 3.24D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-765.013075553677</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.033174908364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020099354688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.869485442579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.163689465786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.626639027810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.242846414769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.626673206436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034178626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.530726037863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.095947168574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.873127056199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.342401018336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-755.049632830001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.823494226197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.097946875738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-8.048314045736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.268175753043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.170228877305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.174280454245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.093895298798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.202284470339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028004016094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.321139167729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118854697391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325271003595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004131835866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325748213129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000477209534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325825001279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076788150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325828950030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003948751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325830774340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001824310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325831286210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000511870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325831484247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325831501529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325831502247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325831502520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325831502531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.325831502558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-765.325831503</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.616488486140e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.086094910087e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.408539249215e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739962.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134552 IEndB=      134552 NGot=  2818572288 MDV=  2639539667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2639539667 LenY=  2639501590</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571800 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=182614085.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 8.93D-15 1.11D-09 XBig12= 7.68D+02 1.38D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 1.43D+02 2.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 8.28D-01 9.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 4.04D-04 1.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 9.18D-08 2.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 1.15D-11 4.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 2.17D-15 3.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 424 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 167.57 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">254.458 -6.951 157.663 9.828 7.065 90.596</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">510.401 -6.740 332.631 58.590 27.010 169.601</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">PT1465.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 05:04:28 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.79421 -18.77100 -18.75425 -10.00484 -9.99653 -9.98709 -9.98690 -9.94688 -9.93733 -9.93526 -9.93415 -9.93299 -9.93149 -9.92988 -9.92953 -9.91345 -9.90003 -0.98999 -0.95916 -0.94904 -0.81352 -0.76124 -0.71366 -0.71227 -0.69385 -0.66970 -0.65624 -0.59407 -0.58719 -0.56784 -0.54496 -0.50134 -0.48836 -0.47096 -0.45245 -0.43588 -0.42307 -0.40980 -0.40717 -0.40148 -0.39785 -0.39270 -0.38726 -0.37999 -0.37027 -0.36735 -0.36127 -0.34870 -0.34028 -0.33597 -0.32810 -0.31796 -0.30717 -0.30516 -0.27840 -0.25194 -0.24281 -0.22513 -0.21870 -0.19701</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.13095 -0.08117 -0.06147 -0.03185 -0.01895 0.03971 0.06150 0.07459 0.08405 0.08944 0.10131 0.11410 0.11556 0.12062 0.12203 0.12804 0.13210 0.14083 0.14310 0.15333 0.15977 0.17338 0.18493 0.19091 0.19798 0.20714 0.20853 0.22048 0.22670 0.23246 0.23843 0.25242 0.25777 0.26457 0.26754 0.27983 0.28929 0.29258 0.29409 0.31508 0.32371 0.33204 0.33724 0.34014 0.34503 0.34975 0.36121 0.36564 0.36823 0.36999 0.37707 0.39098 0.39738 0.40299 0.40683 0.40931 0.42734 0.43250 0.44568 0.45255 0.46047 0.47102 0.49216 0.50054 0.50559 0.52107 0.53317 0.55067 0.56057 0.56679 0.58301 0.60684 0.61634 0.63614 0.65054 0.67382 0.68542 0.69814 0.72398 0.75288 0.76350 0.78197 0.81749 0.82007 0.83716 0.87209 0.89709 0.90138 0.90572 0.92467 0.93015 0.93977 0.96293 0.97010 0.98126 0.98724 1.01914 1.06458 1.07845 1.08131 1.10105 1.11500 1.14089 1.14425 1.15465 1.17894 1.18618 1.21021 1.22671 1.25997 1.28600 1.29871 1.42738 1.45270 1.63699 1.70238 1.75808 22.25890 22.44605 22.48049 22.54255 22.54976 22.56081 22.60467 22.61417 22.63054 22.66108 22.66726 22.69601 22.74011 22.76301 41.50332 41.54394 41.56264</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.239576 -0.188011 -0.177983 0.082506 0.256591 -0.020243 -0.761432 -0.290333 0.168093 0.196953 -0.428104 0.453921 -0.761256 -0.361316 -0.412376 -0.241809 -0.222610 0.234799 0.261358 0.230049 0.228854 0.239055 0.240329 0.232648 0.268799 0.287544 0.245722 0.241371 0.236458</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.239576 -0.188011 -0.177983 0.082506 0.256591 -0.020243 -0.035226 -0.061479 0.168093 0.196953 -0.189049 0.453921 -0.019480 -0.073772 -0.166654 -0.000438 0.013848</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.76155516e+00 1.34676048e+00 1.83386874e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.54457963e+02 -6.95108170e+00 1.57663125e+02 9.82780094e+00 7.06452805e+00 9.05963440e+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">-13.7969 -0.0004 -0.0003 0.0003 4.9342 5.7333 11.5855 34.5570 73.9208</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">5.5172 34.4068 73.9177 94.7666 114.7714 143.8794 150.0100 189.0759 212.1839 240.0024 270.2953 292.0842 295.4438 312.4926 369.6175 409.9851 446.4782 456.7712 473.0691 512.5849 532.8746 563.7144 569.9339 598.8904 619.6337 654.5541 694.8594 706.4974 755.2527 765.3593 802.1624 808.7478 837.5703 861.0010 903.4098 908.5750 952.3476 973.7908 986.0828 996.0308 1006.9156 1028.0677 1048.4595 1072.8992 1090.4977 1105.1298 1144.2247 1175.0377 1204.8793 1217.8327 1237.5498 1261.2385 1298.4648 1315.6732 1371.8648 1385.6359 1390.5741 1406.7444 1442.0895 1444.4669 1452.0117 1459.2218 1477.1535 1482.5008 1551.8419 1569.3229 1612.3474 1630.2958 1636.3790 2984.4691 2996.0414 3079.4451 3087.4766 3111.6320 3125.8889 3128.9244 3130.6948 3144.0755 3155.9370 3165.6493 3171.1326</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">1.2041 3.9490 3.9781 6.3027 3.0416 2.3567 1.7647 3.2857 3.6370 4.2460 3.3081 6.9669 4.3541 6.1845 6.3555 3.1483 3.7092 4.3191 6.8818 4.3900 4.3396 3.7850 5.3496 4.0694 4.0361 5.6323 3.3311 6.1935 2.5525 1.6698 3.2196 1.9145 3.8321 4.3456 1.7193 2.4857 2.0264 1.3257 1.3998 2.0072 1.3607 2.3961 2.4513 1.8171 2.1138 2.3124 1.5867 1.0825 3.1014 2.3882 1.9599 1.8490 3.2327 3.5582 1.2143 1.6319 2.9309 1.8512 1.0743 2.2978 1.0806 1.0755 1.2773 1.9446 10.3240 7.0789 6.7492 9.9334 7.3500 1.0404 1.0362 1.0917 1.0993 1.0985 1.1012 1.0877 1.0874 1.0898 1.0941 1.0963 1.1003</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0000 0.0028 0.0128 0.0333 0.0236 0.0287 0.0234 0.0692 0.0965 0.1441 0.1424 0.3502 0.2239 0.3558 0.5116 0.3118 0.4356 0.5309 0.9074 0.6796 0.7260 0.7087 1.0238 0.8600 0.9130 1.4218 0.9476 1.8214 0.8578 0.5763 1.2206 0.7378 1.5839 1.8980 0.8268 1.2090 1.0828 0.7407 0.8019 1.1733 0.8128 1.4921 1.5876 1.2324 1.4810 1.6640 1.2240 0.8806 2.6527 2.0869 1.7685 1.7330 3.2112 3.6289 1.3465 1.8461 3.3391 2.1584 1.3163 2.8247 1.3424 1.3493 1.6420 2.5181 14.6485 10.2716 10.3377 15.5554 11.5960 5.4597 5.4801 6.0998 6.1742 6.2667 6.3399 6.2738 6.2792 6.3474 6.4202 6.4730 6.5191</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">1.4372 0.8160 0.9838 1.5946 0.2943 3.6673 3.0967 1.4376 3.1546 1.7075 1.1275 14.3023 1.2709 5.2074 3.3029 6.7167 1.0205 6.2811 3.8477 2.5389 4.2305 20.0853 1.5403 20.4610 6.2297 3.7819 17.4479 2.6065 26.0069 12.7681 11.1982 48.1088 34.6327 10.0813 9.2127 29.3848 26.1649 0.3178 5.5858 3.5165 0.0818 11.4440 10.4583 22.8378 51.8569 11.7332 1.7303 2.9986 79.6345 6.8739 8.3801 2.8473 14.5170 97.5737 54.3490 2.7501 42.1995 9.6133 16.0088 9.1133 19.4189 3.8848 33.3190 4.4158 140.6216 10.4841 22.7752 118.3006 38.1801 4.1361 15.4167 14.7814 9.7342 15.5313 9.3333 0.2033 7.2368 10.4686 9.7447 15.0586 25.0814</array>
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               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12O3/c1-9(15)13(2)14(17-13)8-7-10-5-3-4-6-11(10)12(14)16/h3-8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,17,16,15,14,11,8,9,12,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1CCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s4;s3s5;s6;s8;s10s11;s9;s10;s12;s14;s15s16;s7;s7;s7;s8;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
