<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000141227</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jul-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="0.3665"
                        y3="-0.0844"
                        z3="-2.2636"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.2884"
                        y3="-0.0051"
                        z3="-0.8388"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.5777"
                        y3="-1.1862"
                        z3="-0.3937"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5820"
                        y3="1.1812"
                        z3="-0.4151"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7754"
                        y3="-0.7227"
                        z3="0.1983"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.7777"
                        y3="0.7248"
                        z3="0.1855"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6704"
                        y3="0.0054"
                        z3="-0.1938"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3157"
                        y3="-2.5424"
                        z3="-0.5211"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.3225"
                        y3="2.5351"
                        z3="-0.5648"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7172"
                        y3="-1.6197"
                        z3="0.6760"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7219"
                        y3="1.6273"
                        z3="0.6474"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.7890"
                        y3="0.0772"
                        z3="1.1927"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.8103"
                        y3="-0.0574"
                        z3="-0.9927"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.2656"
                        y3="-3.4440"
                        z3="-0.0391"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.2749"
                        y3="3.4428"
                        z3="-0.0989"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.4541"
                        y3="-2.9872"
                        z3="0.5543"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.4624"
                        y3="2.9933"
                        z3="0.5018"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.0529"
                        y3="0.0864"
                        z3="1.7828"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.0741"
                        y3="-0.0482"
                        z3="-0.4025"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.1954"
                        y3="0.0238"
                        z3="0.9853"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5995"
                        y3="-2.8993"
                        z3="-0.9804"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.5921"
                        y3="2.8858"
                        z3="-1.0303"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.6412"
                        y3="-1.2837"
                        z3="1.1347"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.6449"
                        y3="1.2968"
                        z3="1.1120"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.2206"
                        y3="-0.7801"
                        z3="-2.6026"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.9147"
                        y3="0.1243"
                        z3="1.8359"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.7529"
                        y3="-0.1144"
                        z3="-2.0755"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.0858"
                        y3="-4.5125"
                        z3="-0.1238"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.0976"
                        y3="4.5101"
                        z3="-0.2020"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.1793"
                        y3="-3.7084"
                        z3="0.9221"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.1896"
                        y3="3.7189"
                        z3="0.8568"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.1474"
                        y3="0.1417"
                        z3="2.8634"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.9642"
                        y3="-0.0971"
                        z3="-1.0231"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.1795"
                        y3="0.0308"
                        z3="1.4448"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C 19 H 14 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.20269999999988</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/C19H14O/c20-19(14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13,20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10s14;s11s15;s12;s13;s18s19;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5253.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=000141227.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000141227</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 12 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="37">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 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 25 3 4 7 5 8 6 9 6 10 11 12 13 14 21 15 22 16 23 17 24 18 26 19 27 16 28 17 29 30 31 20 32 20 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4291 0.9714 1.5308 1.5312 1.5251 1.4141 1.3871 1.4138 1.3866 1.4476 1.3856 1.3854 1.3934 1.3934 1.3955 1.0844 1.3957 1.0845 1.3979 1.0849 1.398 1.0849 1.3949 1.0864 1.3949 1.0858 1.4047 1.0868 1.4047 1.0868 1.0869 1.0869 1.3947 1.0861 1.395 1.0862 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 1 1 1 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 12 3 3 14 4 4 15 5 5 16 6 6 17 7 7 18 7 7 19 8 8 16 9 9 17 10 10 14 11 11 15 12 12 20 13 13 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">25 3 4 7 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 12 13 13 14 21 21 15 22 22 16 23 23 17 24 24 18 26 26 19 27 27 16 28 28 17 29 29 14 30 30 15 31 31 20 32 32 20 33 33 19 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">110.771 106.1405 110.4834 111.8692 101.2858 113.2682 113.1255 110.367 128.3742 121.2565 110.3784 128.3323 121.2882 108.9894 120.5194 130.4912 108.9793 120.5139 130.5068 119.8872 119.9013 120.2115 118.123 121.3382 120.5388 118.1153 121.3251 120.5597 118.3833 121.6122 120.0044 118.3774 121.6111 120.0115 119.8944 121.5224 118.583 119.8886 122.0645 118.0469 120.7771 119.7121 119.5108 120.7648 119.7142 119.521 120.9392 119.6092 119.4515 120.9398 119.6096 119.4506 120.0027 120.0038 119.9935 120.0057 120.028 119.9663 119.997 120.0015 120.0014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">25 25 25 1 1 4 4 7 7 1 1 3 3 7 7 1 1 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 13 13 2 2 12 12 3 3 21 21 4 4 22 22 5 5 23 23 6 6 24 24 7 7 26 26 7 7 27 27 8 8 28 28 9 9 29 29 12 12 32 32 13 13 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">3 4 7 5 8 5 8 5 8 6 9 6 9 6 9 12 13 12 13 12 13 6 10 6 10 14 21 14 21 5 11 5 11 15 22 15 22 4 11 4 11 16 23 16 23 17 24 17 24 18 26 18 26 19 27 19 27 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 20 32 20 32 20 33 20 33 10 30 10 30 11 31 11 31 19 34 19 34 18 34 18 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">6.8892 -102.1122 130.8961 -115.3162 64.1194 0.1026 179.5382 121.5531 -59.0113 112.0723 -67.5414 -0.0852 -179.6989 -121.6355 58.7508 -179.9109 0.0619 -59.9992 119.9736 54.538 -125.4892 -0.0856 179.9158 -179.568 0.4334 -179.8132 0.2342 -0.4321 179.6153 0.0403 -179.9509 179.6858 -0.3055 179.8729 -0.0874 0.2966 -179.6637 0.0281 -179.9818 -179.9735 0.0166 -0.1619 179.9014 179.8399 -0.0968 0.1185 -179.9339 -179.8707 0.077 179.9804 0.1389 0.0077 -179.8338 -179.9801 0.0085 -0.0074 179.9812 0.1778 -179.8779 -179.8692 0.0751 -0.1137 179.9348 179.8469 -0.1046 -0.0895 -179.986 179.8482 -0.0483 0.0623 179.9788 -179.8861 0.0303 0.0004 -179.9621 179.8466 -0.116 -0.0011 179.9979 -179.9901 0.0089 0.0826 179.9793 -179.8618 0.0349 -0.0657 -179.9822 179.886 -0.0306 -0.0089 -179.99 179.9537 -0.0274 0.0092 179.9903 -179.9898 -0.0087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 10124 LenP2D= 33676.</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= 228 RedAO= T EigKep= 2.67D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 10 out of a maximum of 204</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="96">0.00246 0.00441 0.00697 0.01263 0.01442 0.01460 0.01735 0.01843 0.01960 0.02065 0.02066 0.02081 0.02096 0.02100 0.02103 0.02120 0.02155 0.02157 0.02158 0.02159 0.02163 0.02167 0.02181 0.02188 0.02201 0.02203 0.02210 0.02212 0.02263 0.05414 0.07089 0.10252 0.12658 0.14026 0.15894 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16008 0.16016 0.16709 0.21629 0.21933 0.21993 0.22011 0.22026 0.22550 0.22714 0.23030 0.23898 0.24442 0.24547 0.25112 0.27407 0.28950 0.31129 0.34750 0.35175 0.35178 0.35182 0.35205 0.35252 0.35261 0.35297 0.35339 0.35361 0.35407 0.35449 0.35465 0.36166 0.37297 0.37810 0.40350 0.42232 0.42533 0.42728 0.42765 0.43726 0.44201 0.45847 0.45965 0.46121 0.46647 0.46667 0.47066 0.47183 0.47339 0.47685 0.50200 0.52639</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.89955605D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00093535 0.00000056</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000036 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="195">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 R32 R33 R34 R35 R36 R37 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="195">2.80445 1.87297 2.91728 2.90986 2.90147 2.69224 2.65084 2.69222 2.65100 2.80035 2.66532 2.66557 2.67973 2.67388 2.68099 2.06960 2.68089 2.06936 2.67679 2.07067 2.67688 2.07069 2.66624 2.07210 2.67297 2.06542 2.67797 2.07050 2.67820 2.07047 2.07089 2.07094 2.67455 2.07105 2.66984 2.07137 2.07103 1.87982 1.94220 1.94273 1.85469 1.77045 1.96793 1.98818 1.93212 2.23747 2.11355 1.93417 2.23562 2.11326 1.89398 2.10041 2.28876 1.89404 2.10054 2.28855 2.08934 2.11147 2.08196 2.07020 2.10416 2.10882 2.07059 2.10290 2.10969 2.07131 2.11357 2.09830 2.07123 2.11361 2.09834 2.10193 2.09009 2.09115 2.09803 2.07390 2.11117 2.10327 2.09163 2.08828 2.10301 2.09176 2.08842 2.10763 2.08908 2.08648 2.10773 2.08901 2.08645 2.09788 2.09060 2.09470 2.10118 2.08767 2.09434 2.08537 2.09791 2.09990 0.96900 -0.99202 3.11741 -2.06555 1.06517 0.00217 3.13289 2.13554 -1.01693 2.06353 -1.06026 -0.00381 -3.12760 -2.12311 1.03629 2.96228 -0.21055 -1.18875 1.92160 0.81688 -2.35596 0.00010 3.13295 -3.13151 0.00135 -3.12677 0.02003 0.00293 -3.13344 0.00410 -3.12848 3.12933 -0.00325 3.12184 -0.02174 -0.00032 3.13928 -0.00260 3.12867 -3.13418 -0.00291 -0.00331 3.13826 3.12728 -0.01434 0.00356 -3.13793 -3.12669 0.01501 3.11193 -0.03527 0.00105 3.13703 -3.11421 0.04093 -0.00373 -3.13178 -0.00523 3.14127 3.13114 -0.00555 0.00350 -3.14096 -3.13609 0.00263 0.00101 3.14129 -3.14055 -0.00028 -0.00039 -3.14156 3.14110 -0.00007 0.00058 3.14014 -3.13540 0.00417 0.00481 -3.13601 3.13256 -0.00825 0.00330 -3.13697 3.14000 -0.00027 -0.00319 3.13799 3.14127 -0.00074 0.00046 3.13933 -3.13910 -0.00023 -0.00314 3.14117 3.13767 -0.00120</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="195">0.00009 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="195">0.00010 0.00002 -0.00008 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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 -0.00017 0.00011 0.00000 -0.00014 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00008 0.00009 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00076 -0.00087 -0.00077 -0.00010 -0.00006 -0.00003 0.00001 0.00000 0.00003 0.00016 0.00023 0.00001 0.00008 -0.00003 0.00004 -0.00033 -0.00033 -0.00028 -0.00028 -0.00023 -0.00023 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00004 0.00000 0.00001 -0.00006 -0.00005 -0.00005 0.00006 0.00003 0.00014 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00006 -0.00003 -0.00009 0.00003 0.00007 0.00004 0.00008 -0.00004 -0.00006 -0.00004 -0.00006 0.00004 0.00007 0.00004 0.00007 -0.00004 -0.00006 -0.00004 -0.00006 0.00003 0.00005 -0.00008 -0.00006 0.00001 0.00000 0.00007 0.00005 0.00003 0.00000 -0.00002 -0.00004 0.00000 0.00002 0.00003 0.00005 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00003 0.00005 -0.00005 -0.00003 -0.00008 -0.00005 0.00004 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="195">0.00019 0.00001 -0.00006 -0.00013 0.00002 0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00009 0.00003 0.00002 -0.00023 0.00008 -0.00007 0.00020 -0.00005 0.00008 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00012 -0.00017 0.00004 0.00002 -0.00003 0.00001 0.00000 -0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 -0.00111 -0.00124 -0.00133 -0.00034 -0.00021 -0.00026 -0.00013 -0.00001 0.00012 0.00035 0.00036 0.00026 0.00027 0.00019 0.00020 -0.00116 -0.00160 -0.00132 -0.00176 -0.00113 -0.00157 0.00018 0.00016 0.00005 0.00004 -0.00016 -0.00017 -0.00002 -0.00002 -0.00017 -0.00006 -0.00018 -0.00007 0.00008 0.00010 0.00009 0.00012 0.00000 -0.00013 0.00001 -0.00011 -0.00003 -0.00004 -0.00004 -0.00006 0.00002 -0.00003 0.00015 0.00011 -0.00046 -0.00041 -0.00003 0.00002 0.00036 0.00066 -0.00008 0.00022 -0.00002 0.00001 -0.00001 0.00002 -0.00005 -0.00004 -0.00007 -0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00007 0.00005 0.00009 0.00001 0.00004 -0.00004 0.00011 0.00013 -0.00019 -0.00017 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00006 -0.00007 0.00002 0.00001 -0.00005 -0.00003 -0.00006 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="195">2.80465 1.87297 2.91722 2.90973 2.90149 2.69227 2.65085 2.69220 2.65102 2.80038 2.66530 2.66556 2.67971 2.67388 2.68097 2.06960 2.68086 2.06936 2.67680 2.07067 2.67689 2.07069 2.66627 2.07207 2.67294 2.06542 2.67797 2.07050 2.67821 2.07047 2.07089 2.07093 2.67452 2.07105 2.66987 2.07137 2.07103 1.87973 1.94223 1.94274 1.85446 1.77054 1.96786 1.98838 1.93207 2.23755 2.11352 1.93415 2.23564 2.11326 1.89397 2.10041 2.28876 1.89404 2.10055 2.28854 2.08945 2.11130 2.08200 2.07022 2.10413 2.10883 2.07059 2.10285 2.10975 2.07132 2.11358 2.09828 2.07122 2.11362 2.09835 2.10191 2.09012 2.09114 2.09801 2.07394 2.11114 2.10327 2.09164 2.08826 2.10301 2.09177 2.08840 2.10762 2.08907 2.08649 2.10773 2.08903 2.08643 2.09788 2.09063 2.09467 2.10117 2.08770 2.09431 2.08539 2.09790 2.09989 0.96789 -0.99326 3.11607 -2.06589 1.06496 0.00191 3.13276 2.13553 -1.01681 2.06388 -1.05990 -0.00355 -3.12733 -2.12291 1.03649 2.96113 -0.21215 -1.19007 1.91984 0.81575 -2.35753 0.00028 3.13312 -3.13145 0.00139 -3.12694 0.01986 0.00292 -3.13347 0.00393 -3.12855 3.12915 -0.00333 3.12192 -0.02164 -0.00024 3.13940 -0.00260 3.12855 -3.13416 -0.00302 -0.00334 3.13821 3.12724 -0.01440 0.00358 -3.13796 -3.12654 0.01511 3.11147 -0.03569 0.00103 3.13706 -3.11385 0.04159 -0.00381 -3.13156 -0.00525 3.14128 3.13112 -0.00553 0.00346 -3.14099 -3.13617 0.00257 0.00100 3.14128 -3.14055 -0.00027 -0.00036 -3.14156 3.14117 -0.00002 0.00067 3.14016 -3.13535 0.00413 0.00492 -3.13588 3.13237 -0.00843 0.00334 -3.13694 3.14000 -0.00027 -0.00320 3.13799 3.14125 -0.00074 0.00040 3.13926 -3.13908 -0.00022 -0.00319 3.14114 3.13761 -0.00125</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">0.000086 0.000009 0.005943 0.000935</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">-6.960006e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 25 3 4 7 5 8 6 9 6 10 11 12 13 14 21 15 22 16 23 17 24 18 26 19 27 16 28 17 29 30 31 20 32 20 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4841 0.9911 1.5438 1.5398 1.5354 1.4247 1.4028 1.4247 1.4028 1.4819 1.4104 1.4106 1.4181 1.415 1.4187 1.0952 1.4187 1.0951 1.4165 1.0958 1.4165 1.0958 1.4109 1.0965 1.4145 1.093 1.4171 1.0957 1.4172 1.0956 1.0959 1.0959 1.4153 1.096 1.4128 1.0961 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 1 1 1 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 12 3 3 14 4 4 15 5 5 16 6 6 17 7 7 18 7 7 19 8 8 16 9 9 17 10 10 14 11 11 15 12 12 20 13 13 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">25 3 4 7 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 12 13 13 14 21 21 15 22 22 16 23 23 17 24 24 18 26 26 19 27 27 16 28 28 17 29 29 14 30 30 15 31 31 20 32 32 20 33 33 19 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">107.7058 111.2797 111.3101 106.2659 101.4395 112.7541 113.9144 110.7024 128.1974 121.0973 110.8198 128.0914 121.081 108.517 120.3445 131.1361 108.5207 120.3522 131.1245 119.7101 120.9782 119.2878 118.6136 120.5594 120.8263 118.636 120.4873 120.8766 118.6775 121.0987 120.2238 118.6728 121.101 120.2261 120.4319 119.7532 119.8141 120.2083 118.8259 120.9612 120.5082 119.8415 119.6497 120.4935 119.8487 119.6575 120.7581 119.6954 119.5464 120.7638 119.6913 119.5449 120.1999 119.7824 120.0177 120.3885 119.6145 119.997 119.4832 120.2015 120.3152</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">25 25 25 1 1 4 4 7 7 1 1 3 3 7 7 1 1 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 13 13 2 2 12 12 3 3 21 21 4 4 22 22 5 5 23 23 6 6 24 24 7 7 26 26 7 7 27 27 8 8 28 28 9 9 29 29 12 12 32 32 13 13 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">3 4 7 5 8 5 8 5 8 6 9 6 9 6 9 12 13 12 13 12 13 6 10 6 10 14 21 14 21 5 11 5 11 15 22 15 22 4 11 4 11 16 23 16 23 17 24 17 24 18 26 18 26 19 27 19 27 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 20 32 20 32 20 33 20 33 10 30 10 30 11 31 11 31 19 34 19 34 18 34 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">55.5195 -56.8388 178.6142 -118.347 61.0296 0.1246 179.5012 122.3576 -58.2658 118.2314 -60.7485 -0.2183 -179.1983 -121.645 59.375 169.7263 -12.0637 -68.1102 110.0997 46.8038 -134.9863 0.0057 179.505 -179.4222 0.0772 -179.1509 1.1479 0.1681 -179.5331 0.2347 -179.249 179.2974 -0.1863 178.8682 -1.2457 -0.0185 179.8676 -0.1487 179.2598 -179.575 -0.1665 -0.1897 179.8088 179.1799 -0.8215 0.2039 -179.7902 -179.1462 0.8597 178.3006 -2.021 0.0603 179.7387 -178.4311 2.345 -0.2137 -179.4377 -0.2995 179.9814 179.4009 -0.3182 0.2008 -179.9635 -179.6848 0.1508 0.0581 179.9826 -179.9405 -0.016 -0.0223 -179.9984 179.9719 -0.0042 0.0333 179.9169 -179.6449 0.2387 0.2756 -179.6801 179.4827 -0.473 0.1893 -179.7353 179.9089 -0.0156 -0.1826 179.7935 179.9814 -0.0425 0.0261 179.8705 -179.8573 -0.0129 -0.1801 179.9757 179.7755</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.3665"
                                 y3="-0.0844"
                                 z3="-2.2636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.2884"
                                 y3="-0.0051"
                                 z3="-0.8388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.5777"
                                 y3="-1.1862"
                                 z3="-0.3937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.5820"
                                 y3="1.1812"
                                 z3="-0.4151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.7754"
                                 y3="-0.7227"
                                 z3="0.1983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.7777"
                                 y3="0.7248"
                                 z3="0.1855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.6704"
                                 y3="0.0054"
                                 z3="-0.1938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3157"
                                 y3="-2.5424"
                                 z3="-0.5211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.3225"
                                 y3="2.5351"
                                 z3="-0.5648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.7172"
                                 y3="-1.6197"
                                 z3="0.6760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.7219"
                                 y3="1.6273"
                                 z3="0.6474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.7890"
                                 y3="0.0772"
                                 z3="1.1927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.8103"
                                 y3="-0.0574"
                                 z3="-0.9927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.2656"
                                 y3="-3.4440"
                                 z3="-0.0391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.2749"
                                 y3="3.4428"
                                 z3="-0.0989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.4541"
                                 y3="-2.9872"
                                 z3="0.5543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.4624"
                                 y3="2.9933"
                                 z3="0.5018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.0529"
                                 y3="0.0864"
                                 z3="1.7828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.0741"
                                 y3="-0.0482"
                                 z3="-0.4025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.1954"
                                 y3="0.0238"
                                 z3="0.9853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.5995"
                                 y3="-2.8993"
                                 z3="-0.9804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.5921"
                                 y3="2.8858"
                                 z3="-1.0303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.6412"
                                 y3="-1.2837"
                                 z3="1.1347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.6449"
                                 y3="1.2968"
                                 z3="1.1120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.2206"
                                 y3="-0.7801"
                                 z3="-2.6026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.9147"
                                 y3="0.1243"
                                 z3="1.8359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.7529"
                                 y3="-0.1144"
                                 z3="-2.0755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.0858"
                                 y3="-4.5125"
                                 z3="-0.1238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.0976"
                                 y3="4.5101"
                                 z3="-0.2020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.1793"
                                 y3="-3.7084"
                                 z3="0.9221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.1896"
                                 y3="3.7189"
                                 z3="0.8568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.1474"
                                 y3="0.1417"
                                 z3="2.8634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.9642"
                                 y3="-0.0971"
                                 z3="-1.0231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.1795"
                                 y3="0.0308"
                                 z3="1.4448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.20269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H14O/c20-19(14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10s14;s11s15;s12;s13;s18s19;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 1.429141 0.000000 2.366855 1.530765 0.000000 2.432765 1.531152 2.367501 0.000000 3.325074 2.418635 1.414136 2.329227 0.000000 3.354175 2.418825 2.329677 1.413761 1.447558 0.000000 2.447916 1.525142 2.552219 2.550448 3.543644 3.542711 0.000000 3.089250 2.627501 1.387138 3.734615 2.441223 3.648469 3.246999 0.000000 3.197252 2.626955 3.733962 1.386649 3.647808 2.440849 3.241708 5.077693 0.000000 4.528532 3.732986 2.430975 3.687088 1.385566 2.572923 4.759048 2.837539 4.953437 0.000000 4.576249 3.733018 3.687447 2.430449 2.572946 1.385414 4.757150 4.953947 2.837367 3.247129 0.000000 3.741073 2.526968 3.116747 3.070094 3.785977 3.762338 1.393414 3.772158 3.686260 4.842756 4.800873 0.000000 2.754646 2.527133 3.620985 3.657246 4.784323 4.801014 1.393398 4.021133 4.088837 5.981521 6.011105 2.416018 0.000000 4.347305 3.857521 2.386757 4.690539 2.778800 4.206137 4.532371 1.395535 6.075807 2.438561 5.320731 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4924 -3.3433 3.4051</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0712 2.2748 -6.3460 0.4924 -3.3433 3.4051</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.9810 1.1821 1.7986 -27.7768 -0.5070 20.7962 8.3767 -8.9143 -6.4979 0.7372</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3201.4419 -2145.3495 -691.3535 -1.7045 -60.2054 0.2786 -10.5483 53.9801 27.1775 -988.0087 -662.9750 -559.5503 1.3269 -47.5973 5.4642</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"
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                                 x3="0.492873"
                                 y3="-0.002742"
                                 z3="-2.306902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.28326"
                                 y3="0.002539"
                                 z3="-0.837736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.570156"
                                 y3="-1.203158"
                                 z3="-0.389222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.604365"
                                 y3="1.183436"
                                 z3="-0.403353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.782747"
                                 y3="-0.764419"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.804942"
                                 y3="0.71726"
                                 z3="0.205703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.681668"
                                 y3="0.008895"
                                 z3="-0.203827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.282377"
                                 y3="-2.569067"
                                 z3="-0.527852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.35879"
                                 y3="2.555337"
                                 z3="-0.563253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.72176"
                                 y3="-1.703015"
                                 z3="0.692449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.773364"
                                 y3="1.633933"
                                 z3="0.665641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.820805"
                                 y3="0.234494"
                                 z3="1.189234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.835493"
                                 y3="-0.244597"
                                 z3="-0.982626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.228462"
                                 y3="-3.514225"
                                 z3="-0.054185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.333746"
                                 y3="3.478481"
                                 z3="-0.10512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.434846"
                                 y3="-3.082975"
                                 z3="0.551536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.527913"
                                 y3="3.019757"
                                 z3="0.504888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.095418"
                                 y3="0.208111"
                                 z3="1.793668">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.112909"
                                 y3="-0.267486"
                                 z3="-0.375649">
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                                 id="a20"
                                 x3="4.2486"
                                 y3="-0.043637"
                                 z3="1.012711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.655966"
                                 y3="-2.896522"
                                 z3="-0.98798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.568392"
                                 y3="2.902978"
                                 z3="-1.030837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.656851"
                                 y3="-1.379309"
                                 z3="1.163081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.69949"
                                 y3="1.289015"
                                 z3="1.13895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.398927"
                                 y3="-0.029739"
                                 z3="-2.738529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.932215"
                                 y3="0.435913"
                                 z3="1.799287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.720513"
                                 y3="-0.408232"
                                 z3="-2.057144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.024336"
                                 y3="-4.586201"
                                 z3="-0.152522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.162634"
                                 y3="4.554507"
                                 z3="-0.220542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.152607"
                                 y3="-3.826658"
                                 z3="0.915788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.26901"
                                 y3="3.746626"
                                 z3="0.856199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.190782"
                                 y3="0.385239"
                                 z3="2.870999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.000737"
                                 y3="-0.459603"
                                 z3="-0.98911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.238894"
                                 y3="-0.062036"
                                 z3="1.48182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.20269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H14O/c20-19(14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10s14;s11s15;s12;s13;s18s19;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 1.484053 0.000000 2.499705 1.543758 0.000000 2.496888 1.539832 2.386881 0.000000 3.482213 2.442924 1.424671 2.359419 0.000000 3.480164 2.441347 2.359372 1.424660 1.481883 0.000000 2.415842 1.535392 2.564011 2.577849 3.574466 3.581333 0.000000 3.217461 2.651251 1.402763 3.768350 2.462078 3.695437 3.257046 0.000000 3.210827 2.646573 3.768454 1.402850 3.695449 2.461946 3.282838 5.125096 0.000000 4.713905 3.778958 2.459527 3.743761 1.410426 2.633478 4.808755 2.861778 5.029312 0.000000 4.709885 3.776842 3.743787 2.459726 2.633476 1.410558 4.821206 5.029378 2.861701 3.337454 0.000000 3.747352 2.554693 3.205473 3.052585 3.863905 3.787669 1.418052 3.902782 3.634303 4.963430 4.831042 0.000000 2.701863 2.568261 3.587396 3.769278 4.799593 4.885788 1.414955 3.915494 4.268366 5.984640 6.140434 2.444606 0.000000 4.513118 3.907286 2.426241 4.751782 2.818138 4.278473 4.572047 1.418718 6.152647 2.463307 5.422951 4.989690 5.297942 0.000000 4.505918 3.903025 4.752002 2.426555 4.278690 2.818329 4.597879 6.152797 1.418668 5.423154 2.463520 4.706378 5.658080 6.993683 0.000000 5.121527 4.340343 2.809948 4.739699 2.431714 3.867579 5.203453 2.462175 6.110919 1.416498 4.730416 5.433491 6.179524 1.417123 6.685531 0.000000 5.115351 4.336927 4.739753 2.810163 3.867617 2.431809 5.223805 6.110969 2.462053 4.730469 1.416544 5.209354 6.452506 6.685361 1.417241 6.103620 0.000000 4.861314 3.856784 4.493675 4.412092 5.218236 5.176330 2.455272 4.950926 4.795425 6.221306 6.143941 1.410913 2.824946 5.997190 5.823934 6.554233 6.417800 0.000000 4.111507 3.866867 4.775643 4.935446 5.946114 6.027326 2.452926 4.963767 5.291467 7.065004 7.219449 2.820388 1.414475 6.258985 6.616004 7.187472 7.462027 2.442830 0.000000 5.012682 4.376095 5.150758 5.202136 6.126233 6.154315 2.841102 5.411181 5.519635 7.172309 7.227909 2.450042 2.453289 6.571259 6.694583 7.356542 7.454086 1.415309 1.412821 0.000000 3.184355 2.926780 2.174711 4.310021 3.455980 4.532148 3.179372 1.095186 5.561735 3.956935 5.917752 3.987527 3.432648 2.191939 6.736398 3.458033 6.882449 4.829828 4.386027 5.004871 0.000000 3.174469 2.920810 4.309097 2.173918 4.531372 3.455302 3.209213 5.560583 1.095060 5.916924 3.956747 3.690266 3.879342 6.735208 2.192324 6.881496 3.458207 4.650375 4.800491 5.138342 5.800319 0.000000 5.581749 4.630037 3.459532 4.282411 2.187807 2.956643 5.682898 3.957506 5.416537 1.095753 3.179248 5.710495 6.931245 3.454949 5.532022 2.183978 4.589063 6.964960 7.998313 8.018901 5.052661 6.403432 0.000000 5.578390 4.628672 4.282402 3.459717 2.956608 2.187959 5.691978 5.416613 3.957441 3.179240 1.095764 5.620338 7.039819 5.531787 3.455172 4.588974 2.184054 6.911424 8.108655 8.060027 6.404104 5.052491 2.668774 0.000000 0.991130 2.019761 2.631630 2.639517 3.344623 3.347146 3.279495 3.368808 3.378766 4.468446 4.471479 4.519331 3.686574 4.476099 4.485124 4.928665 4.934751 5.727812 5.098667 5.972563 3.520748 3.528846 5.259084 5.260007 0.000000 4.152857 2.750063 3.119815 2.787739 3.364112 3.179732 2.180937 3.990077 3.426404 4.376259 4.056072 1.096506 3.438692 4.869032 4.244827 5.027580 4.508237 2.175172 3.916878 3.441959 4.353194 3.772052 4.975873 4.755683 4.751899 0.000000 2.277977 2.756064 3.773906 4.040203 5.057209 5.183334 2.165174 4.003160 4.527312 6.233383 6.462714 3.429511 1.092971 5.408644 5.945918 6.366882 6.772082 3.917804 2.187694 3.448476 3.405445 4.080323 7.209966 7.369674 3.215346 4.333895 0.000000 5.286906 4.820359 3.421592 5.790338 3.913737 5.372557 5.332916 2.181790 7.184234 3.450795 6.512952 5.756234 5.868295 1.095660 8.070754 2.178284 7.780972 6.614035 6.715086 7.056664 2.525158 7.706882 4.352597 6.583503 5.276354 5.732302 5.925108 0.000000 5.278458 4.815802 5.790526 3.421871 5.372752 3.913913 5.362175 7.184330 2.181810 6.513142 3.451018 5.436073 6.292630 8.070715 1.095644 7.781116 2.178462 6.409306 7.148919 7.207309 7.708054 2.525981 6.583746 4.352849 5.285719 5.042908 6.563590 9.142008 0.000000 6.188505 5.435327 3.905747 5.773623 3.426795 4.792454 6.271779 3.450196 7.121997 2.178387 5.479457 6.426706 7.231354 2.177337 7.597076 1.095867 6.887125 7.489182 8.192877 8.312551 4.358292 7.932414 2.510963 5.149660 5.945871 5.969578 7.417378 2.499545 8.688796 0.000000 6.181807 5.431963 5.773669 3.905988 4.792474 3.426908 6.293131 7.122047 3.450129 5.479497 2.178406 6.192915 7.521708 7.596880 2.177449 6.887097 1.095893 7.342062 8.492543 8.420514 7.933338 4.358704 5.149739 2.510998 5.951503 5.431438 7.850146 8.688618 2.499773 7.574414 0.000000 5.851487 4.728093 5.224624 5.075593 5.753645 5.671975 3.445811 5.687085 5.394708 6.638150 6.480268 2.174372 3.920887 6.579683 6.236728 7.004007 6.726265 1.095952 3.437600 2.180860 5.664536 5.332941 7.274660 7.161889 6.672708 2.500452 5.013716 7.184992 6.774412 7.861393 7.555611 0.000000 4.718701 4.742477 5.652220 5.870252 6.896514 7.009269 3.442729 5.707354 6.164069 8.000668 8.219352 3.916494 2.175903 7.000552 7.511033 8.033902 8.427251 3.438014 1.096121 2.178537 4.981527 5.563665 8.968368 9.125802 5.692243 5.012981 2.518484 7.350524 7.982427 9.024562 9.459717 4.346279 0.000000 6.073108 5.472004 6.208705 6.264883 7.169240 7.200792 3.937041 6.388146 6.508997 8.166268 8.230355 3.443381 3.447197 7.490234 7.632381 8.299265 8.412796 2.182824 2.181798 1.095940 5.927685 6.076047 8.998393 9.046414 7.042544 4.346979 4.357335 7.897290 8.074037 9.214665 9.342470 2.514883 2.514016 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4510224 0.3308119 0.2326077</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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 10104 LenP2D= 33502.</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= 228 RedAO= T EigKep= 3.07D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 225 226 226 226 226 MxSgAt= 34 MxSgA2= 34.</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">-806.271886194417</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.375507752013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103621557595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.530750586121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155242834108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.542378780069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011628193948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.555137918900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012759138831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.557001680086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001863761186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.557031965049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030284963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.557039086265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007121216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.556976558636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000062527628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.556976760035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.556976834079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.556977071203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.556977077798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.556977078306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.556977078417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.556977078446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-806.556977078</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.035347888689e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.744421773269e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.700139746489e+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=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   402653184 MDV=    61701208</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701208 LenY=    61648783</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.25336322e-01 -4.10554817e-01 3.27303248e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 6 6 6 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024241840 0.015796921 -0.029734642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013739852 -0.008518250 0.017495009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002271341 0.008101145 0.010494727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004164946 -0.006149379 -0.000324552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005787302 -0.002370092 -0.001531823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007513619 0.003240820 -0.002871541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015888119 0.000320211 -0.017105905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008751045 0.001431190 -0.005492932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008731684 -0.001907647 -0.003827329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010831924 -0.003115760 0.004573189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011036700 0.003115286 0.005004200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003128844 0.001020714 0.012450454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007407830 -0.000927717 -0.011981237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006094006 -0.013632999 0.001697007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005121968 0.012598505 0.001667630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003767325 -0.009988060 0.002125784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004514587 0.009620266 0.002049287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000893476 0.000366110 0.009869552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009290410 -0.000406108 -0.002211969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013921040 0.000046075 0.004538701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007508849 -0.001968281 -0.001934081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006419655 0.001304982 -0.002828481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006064454 0.002821180 0.002976055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006195822 -0.002653096 0.003232238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010070239 -0.008993747 -0.004252458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007244389 0.000498759 0.001354697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007164996 0.000147419 -0.004788326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000698797 -0.006095701 -0.000194682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000548342 0.006189279 -0.000412546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003743027 -0.004449604 0.002132408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003877319 0.004445652 0.002035273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000431794 0.000245916 0.006619626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005406965 -0.000228021 -0.003889921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006281587 0.000094033 0.003066587</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029734642</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007642632</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">-806.571725820408</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571794834424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069014016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571794807506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571792082119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002725387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571792283222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571792483410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571792717599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000234189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571792729405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571792729638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571792729775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571792729830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-806.571792730</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">8.023659004739e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.705522693806e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.681421324981e+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=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   402653184 MDV=    61701208</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701208 LenY=    61648783</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=  26106 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="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="228">-18.766182 -9.974544 -9.919603 -9.919162 -9.913271 -9.913068 -9.912764 -9.912745 -9.912583 -9.912368 -9.912245 -9.911247 -9.910841 -9.909908 -9.909641 -9.901066 -9.900539 -9.900022 -9.899630 -9.895049 -0.935069 -0.811165 -0.772666 -0.771103 -0.728590 -0.701727 -0.678202 -0.674562 -0.667384 -0.652774 -0.613861 -0.578901 -0.550163 -0.538627 -0.532055 -0.523350 -0.512084 -0.478206 -0.455275 -0.448741 -0.446965 -0.421683 -0.407122 -0.399871 -0.392806 -0.389241 -0.386228 -0.380571 -0.376469 -0.374047 -0.365694 -0.344626 -0.331525 -0.327240 -0.323580 -0.311828 -0.307276 -0.303913 -0.303241 -0.293917 -0.277512 -0.259739 -0.246145 -0.231601 -0.220506 -0.218457 -0.213412 -0.198215 -0.072245 -0.058644 -0.038189 -0.032979 -0.025788 -0.003804 0.051286 0.073262 0.090180 0.095836 0.102104 0.103755 0.119131 0.123993 0.127098 0.128743 0.132184 0.138976 0.142407 0.142683 0.150348 0.162129 0.165932 0.178653 0.180131 0.199045 0.202768 0.209029 0.212402 0.223561 0.226114 0.227706 0.242316 0.248214 0.254798 0.262653 0.270297 0.277054 0.278915 0.281726 0.283173 0.285526 0.303178 0.305717 0.320609 0.322250 0.325523 0.337206 0.338223 0.346077 0.348858 0.354808 0.360539 0.363033 0.366144 0.368403 0.371686 0.382768 0.386091 0.389814 0.396626 0.402300 0.410146 0.412355 0.415472 0.420953 0.428440 0.430760 0.436529 0.441081 0.445672 0.456265 0.463125 0.472751 0.484684 0.505368 0.509166 0.517670 0.519044 0.530533 0.540520 0.544295 0.556976 0.582317 0.590742 0.594957 0.601253 0.603218 0.606381 0.617141 0.633119 0.644900 0.650509 0.655549 0.667105 0.690143 0.695297 0.712103 0.735398 0.769669 0.794194 0.807066 0.816959 0.831034 0.856207 0.865899 0.883260 0.916630 0.925703 0.936113 0.942288 0.947445 0.956253 0.961543 0.989191 0.996776 0.998789 1.002808 1.015711 1.055183 1.084345 1.110545 1.143015 1.151502 1.168021 1.177976 1.187722 1.229739 1.232664 1.261441 1.263520 1.291126 1.317201 1.353993 1.405039 1.416408 1.474256 1.477698 1.515352 1.767902 22.262097 22.389384 22.446601 22.526163 22.565283 22.576876 22.582677 22.589988 22.619964 22.659537 22.674164 22.686518 22.700836 22.711538 22.732279 22.759915 22.781202 22.802313 22.810952 41.555645</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">29.117465 15.957718 15.952308 15.951804 15.955629 15.951222 15.952081 15.954072 15.955495 15.954426 15.955265 15.956042 15.956039 15.954297 15.954287 15.955700 15.955952 15.956055 15.954434 15.954512 2.473521 1.539946 1.494345 1.501933 1.549694 1.614809 1.633882 1.629420 1.613093 1.676175 1.674283 1.473170 1.508544 1.471505 1.537071 1.441613 1.481691 1.180615 1.148502 1.180541 1.519444 1.391974 1.381360 1.329588 1.338226 1.306142 1.330560 1.347948 1.358452 1.427462 1.213464 1.119923 1.460623 1.210878 1.122932 1.167494 1.589538 1.484592 1.394057 1.402465 1.825411 1.115810 1.476454 1.247620 1.453254 1.470731 1.270018 1.347374 1.483268 1.399396 1.445235 1.396080 1.462704 1.523420 1.596462 1.560586 1.398349 1.225745 1.353953 1.348974 1.250582 1.246168 1.100466 1.257039 1.763743 1.286812 1.180742 1.193567 1.257118 1.680244 1.249011 1.443932 1.638431 1.321989 1.569134 1.611250 1.392091 1.243784 1.049804 1.032978 1.351960 1.293337 1.249300 1.364101 1.569563 1.468204 1.580588 1.328492 1.437577 1.437813 1.474049 1.525501 1.421495 1.532994 1.491535 1.522595 1.538163 1.754083 1.962057 1.752238 1.979271 1.649953 1.740988 1.685613 1.524164 1.610006 1.742569 1.862938 1.533707 1.694607 2.070412 1.622630 2.168456 2.023022 1.820342 2.002945 1.760233 1.793699 1.850752 1.946516 2.133268 2.122000 2.130540 1.848976 2.065188 1.860422 1.818202 2.100759 1.747389 1.760666 1.886516 2.079123 1.816798 2.199591 2.350148 2.698428 2.680337 2.274877 2.907538 3.420884 2.045553 2.227745 2.387204 2.035004 2.701155 2.849523 2.771877 2.422464 2.337840 2.509029 2.359226 2.580890 2.880088 2.443821 2.914401 2.916200 2.930476 2.900486 2.863818 2.879768 2.889472 2.931759 2.746695 2.895296 2.937214 2.928507 2.989523 3.112160 2.814322 2.668801 2.695139 2.560167 2.568075 2.586305 2.809825 2.758139 2.673289 3.053539 3.192403 2.826446 2.779402 2.884617 3.243906 3.196530 2.939348 2.890519 2.936405 5.125226 57.411517 57.406295 57.406862 57.411036 57.406116 57.404440 57.408077 57.401707 57.405747 57.396352 57.404394 57.402235 57.402213 57.409065 57.393611 57.401368 57.377962 57.389129 57.383143 105.844788</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.023659004739D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4504S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-14T22:38:49.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O C C C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.441488 -0.200735 0.147837 0.329733 0.163674 0.163046 0.447405 -0.424236 -0.427912 -0.413943 -0.414621 -0.390919 -0.432727 -0.231646 -0.234692 -0.240814 -0.243069 -0.235503 -0.223697 -0.254773 0.274318 0.265174 0.249243 0.245689 0.368298 0.249045 0.285693 0.234210 0.232503 0.232726 0.230584 0.230275 0.230167 0.231154</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="63">-9.91307 -9.91276 -9.91274 -9.91258 -9.91237 -9.91225 -9.91125 -9.91084 -9.90991 -9.90964 -9.90107 -9.90054 -9.90002 -9.89963 -9.89505 -0.93507 -0.81116 -0.77267 -0.77110 -0.72859 -0.70173 -0.67820 -0.67456 -0.66738 -0.65277 -0.61386 -0.57890 -0.55016 -0.53863 -0.53205 -0.52335 -0.51208 -0.47821 -0.45528 -0.44874 -0.44696 -0.42168 -0.40712 -0.39987 -0.39281 -0.38924 -0.38623 -0.38057 -0.37647 -0.37405 -0.36569 -0.34463 -0.33152 -0.32724 -0.32358 -0.31183 -0.30728 -0.30391 -0.30324 -0.29392 -0.27751 -0.25974 -0.24615 -0.23160 -0.22051 -0.21846 -0.21341 -0.19822</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.07224 -0.05864 -0.03819 -0.03298 -0.02579 -0.00380 0.05129 0.07326 0.09018 0.09584 0.10210 0.10376 0.11913 0.12399 0.12710 0.12874 0.13218 0.13898 0.14241 0.14268 0.15035 0.16213 0.16593 0.17865 0.18013 0.19905 0.20277 0.20903 0.21240 0.22356 0.22611 0.22771 0.24232 0.24821 0.25480 0.26265 0.27030 0.27705 0.27892 0.28173 0.28317 0.28553 0.30318 0.30572 0.32061 0.32225 0.32552 0.33721 0.33822 0.34608 0.34886 0.35481 0.36054 0.36303 0.36614 0.36840 0.37169 0.38277 0.38609 0.38981 0.39663 0.40230 0.41015 0.41235 0.41547 0.42095 0.42844 0.43076 0.43653 0.44108 0.44567 0.45627 0.46313 0.47275 0.48468 0.50537 0.50917 0.51767 0.51904 0.53053 0.54052 0.54429 0.55698 0.58232 0.59074 0.59496 0.60125 0.60322 0.60638 0.61714 0.63312 0.64490 0.65051 0.65555 0.66711 0.69014 0.69530 0.71210 0.73540 0.76967 0.79419 0.80707 0.81696 0.83103 0.85621 0.86590 0.88326 0.91663 0.92570 0.93611 0.94229 0.94744 0.95625 0.96154 0.98919 0.99678 0.99879 1.00281 1.01571 1.05518 1.08434 1.11054 1.14301 1.15150 1.16802 1.17798 1.18772 1.22974 1.23266 1.26144 1.26352 1.29113 1.31720 1.35399 1.40504 1.41641 1.47426 1.47770 1.51535 1.76790 22.26210 22.38938 22.44660 22.52616 22.56528 22.57688 22.58268 22.58999 22.61996 22.65954 22.67416 22.68652 22.70084 22.71154 22.73228 22.75991 22.78120 22.80231 22.81095 41.55564</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">1.13237 0.85938 0.94616 0.92646 1.10579 1.35578 0.96727 0.33115 0.55374 0.27409 1.17442 0.81355 0.72731 0.68787 0.91733 0.88977 0.72017 0.12729 0.07461 0.04039 1.17437 0.81364 0.75140 0.41702 0.87059 0.91867 0.80305 -0.08146 -0.08255 0.17778 1.17436 0.81365 0.75035 0.41838 0.87273 0.92016 0.80284 -0.06690 -0.08360 0.17542 1.17434 0.81371 0.75256 0.46267 0.89622 0.90932 0.80500 -0.06021 -0.05502 0.15836 1.17435 0.81370 0.75228 0.46706 0.89742 0.90952 0.80329 -0.06333 -0.06427 0.15330 1.17439 0.81389 0.75222 0.42607 0.88637 0.78247 0.91612 -0.18033 0.21428 -0.19906 1.17437 0.81396 0.75137 0.56742 0.90936 0.92066 0.78854 0.20003 0.05469 0.22144 1.17437 0.81397 0.75154 0.56585 0.90925 0.92158 0.78770 0.19615 0.06104 0.22084 1.17436 0.81402 0.74914 0.55503 0.90344 0.91611 0.79995 0.19271 0.05997 0.23225 1.17436 0.81402 0.74873 0.55897 0.90331 0.91635 0.80010 0.18949 0.06378 0.23248 1.17437 0.81399 0.75088 0.55667 0.93463 0.76823 0.91354 0.12976 0.22859 0.10785 1.17438 0.81403 0.75152 0.56427 0.90603 0.75511 0.95388 0.01769 0.23842 0.23711 1.17442 0.81414 0.75545 0.52863 0.87814 0.93755 0.78499 0.02190 0.14320 0.19215 1.17442 0.81415 0.75519 0.53025 0.87806 0.93795 0.78507 0.01878 0.14620 0.19311 1.17443 0.81413 0.75572 0.53067 0.89083 0.92183 0.78640 0.09837 0.05246 0.20884 1.17443 0.81413 0.75569 0.53325 0.89200 0.92130 0.78545 0.10091 0.04942 0.20681 1.17441 0.81413 0.75508 0.52327 0.91148 0.76138 0.93233 -0.03777 0.24658 0.14823 1.17442 0.81414 0.75407 0.52644 0.92860 0.75961 0.91552 0.10516 0.24765 -0.00548 1.17442 0.81416 0.75485 0.53754 0.92992 0.76063 0.91157 0.11558 0.23859 0.01141 0.51394 0.22443 0.51384 0.22208 0.51604 0.24277 0.51597 0.24276 0.48591 0.16272 0.51543 0.24257 0.51177 0.20271 0.51552 0.25571 0.51552 0.25517 0.51577 0.25687 0.51574 0.25698 0.51624 0.25975 0.51640 0.25965 0.51617 0.25775</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O C C C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.452186 -0.172705 0.237498 0.222609 0.143041 0.156693 0.413572 -0.401844 -0.402279 -0.396957 -0.401583 -0.378510 -0.412431 -0.230577 -0.233178 -0.233673 -0.233388 -0.229116 -0.220121 -0.248685 0.261634 0.264082 0.241186 0.241266 0.351378 0.242001 0.285517 0.228769 0.229306 0.227356 0.227285 0.224013 0.223946 0.226084</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">-6.34472244e-01 -2.44518976e-02 2.53957946e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6127 -0.0622 0.6455</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7382</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.8807 -105.9954 -113.8847</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9667 -1.7589 1.3988</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0395 1.9249 -5.9644 -0.9667 -1.7589 1.3988</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.8883 5.8459 -4.3636 -30.2696 -2.7681 23.0579 2.9057 2.9495 -3.6598 4.7579</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3272.7297 -2205.1177 -691.4896 -3.9239 -56.3987 25.9259 -19.3114 69.3862 1.2892 -1009.5249 -679.6373 -586.7868 10.4120 -51.8434 12.3006</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">-806.5717927</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.345E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.135E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.0032955,1.4311154,-4.4344109,-0.7187134,-1.3077146,1.0399601</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H14O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6344722 -0.0244519 0.2539579</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="0.4928732"
                        y3="-0.00274219"
                        z3="-2.30690155">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000031789 0.000016081 -0.000089292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000059315 0.000028225 0.000139666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000035885 -0.000003338 -0.000030590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000019483 -0.000030164 -0.000022544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000018476 -0.000006860 0.000003069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001726 0.000000745 0.000000697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021354 0.000012376 0.000014476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013452 -0.000014785 0.000016445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009519 0.000026495 0.000005198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007413 0.000017644 -0.000005805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000187 -0.000011434 -0.000003555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000027097 0.000006027 -0.000019635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000030938 -0.000025114 0.000004117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009207 0.000009802 -0.000006513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013936 -0.000008236 -0.000010451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003644 -0.000010199 0.000001360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007682 -0.000000107 -0.000000542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016195 -0.000006636 0.000009658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007701 -0.000004073 -0.000021252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011660 0.000005749 0.000019818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002284 0.000002530 -0.000002344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001872 -0.000006512 -0.000003374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001042 -0.000004940 -0.000003326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001315 0.000002421 -0.000006180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006738 -0.000014458 0.000007004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009909 0.000002291 -0.000000641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000015851 0.000009770 -0.000003228</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002863 -0.000000123 -0.000000361</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003107 0.000000971 -0.000005792</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002279 0.000001713 0.000009381</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        id="a2"
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                        y3="0.00253941"
                        z3="-0.83773588"/>
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                        z3="0.20570272"/>
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                        z3="-0.20382651"/>
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                        z3="-0.52785162"/>
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                        x3="-0.35878995"
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                  <bond atomRefs2="a3 a8" order="S"/>
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                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.20269999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H14O/c20-19(14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13,20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10s14;s11s15;s12;s13;s18s19;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000141227</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jul-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H14O)]</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="0.49287"
                        y3="-0.00274"
                        z3="-2.3069"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.28326"
                        y3="0.00254"
                        z3="-0.83774"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.57016"
                        y3="-1.20316"
                        z3="-0.38922"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.60437"
                        y3="1.18344"
                        z3="-0.40335"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.78275"
                        y3="-0.76442"
                        z3="0.21643"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.80494"
                        y3="0.71726"
                        z3="0.2057"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.68167"
                        y3="0.0089"
                        z3="-0.20383"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.28238"
                        y3="-2.56907"
                        z3="-0.52785"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.35879"
                        y3="2.55534"
                        z3="-0.56325"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.72176"
                        y3="-1.70302"
                        z3="0.69245"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.77336"
                        y3="1.63393"
                        z3="0.66564"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.82081"
                        y3="0.23449"
                        z3="1.18923"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.83549"
                        y3="-0.2446"
                        z3="-0.98263"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.22846"
                        y3="-3.51423"
                        z3="-0.05419"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.33375"
                        y3="3.47848"
                        z3="-0.10512"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.43485"
                        y3="-3.08298"
                        z3="0.55154"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.52791"
                        y3="3.01976"
                        z3="0.50489"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.09542"
                        y3="0.20811"
                        z3="1.79367"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.11291"
                        y3="-0.26749"
                        z3="-0.37565"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.2486"
                        y3="-0.04364"
                        z3="1.01271"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.65597"
                        y3="-2.89652"
                        z3="-0.98798"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.56839"
                        y3="2.90298"
                        z3="-1.03084"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.65685"
                        y3="-1.37931"
                        z3="1.16308"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.69949"
                        y3="1.28902"
                        z3="1.13895"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.39893"
                        y3="-0.02974"
                        z3="-2.73853"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.93222"
                        y3="0.43591"
                        z3="1.79929"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.72051"
                        y3="-0.40823"
                        z3="-2.05714"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.02434"
                        y3="-4.5862"
                        z3="-0.15252"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.16263"
                        y3="4.55451"
                        z3="-0.22054"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.15261"
                        y3="-3.82666"
                        z3="0.91579"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.26901"
                        y3="3.74663"
                        z3="0.8562"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.19078"
                        y3="0.38524"
                        z3="2.8710"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.00074"
                        y3="-0.4596"
                        z3="-0.98911"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.23889"
                        y3="-0.06204"
                        z3="1.48182"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C 19 H 14 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.20269999999988</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/C19H14O/c20-19(14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13,20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10s14;s11s15;s12;s13;s18s19;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5916.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=000141227-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000141227</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 12 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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">0.000127 0.000033 0.136859 0.029672</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">-7.444777e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1415.1636868737</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="0.492873"
                                 y3="-0.002742"
                                 z3="-2.306902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.28326"
                                 y3="0.002539"
                                 z3="-0.837736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.570156"
                                 y3="-1.203158"
                                 z3="-0.389222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.604365"
                                 y3="1.183436"
                                 z3="-0.403353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.782747"
                                 y3="-0.764419"
                                 z3="0.216432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.804942"
                                 y3="0.71726"
                                 z3="0.205703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.681668"
                                 y3="0.008895"
                                 z3="-0.203827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.282377"
                                 y3="-2.569067"
                                 z3="-0.527852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.35879"
                                 y3="2.555337"
                                 z3="-0.563253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.72176"
                                 y3="-1.703015"
                                 z3="0.692449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.773364"
                                 y3="1.633933"
                                 z3="0.665641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.820805"
                                 y3="0.234494"
                                 z3="1.189234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.835493"
                                 y3="-0.244597"
                                 z3="-0.982626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.228462"
                                 y3="-3.514225"
                                 z3="-0.054185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.333746"
                                 y3="3.478481"
                                 z3="-0.10512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.434846"
                                 y3="-3.082975"
                                 z3="0.551536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.527913"
                                 y3="3.019757"
                                 z3="0.504888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.095418"
                                 y3="0.208111"
                                 z3="1.793668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.112909"
                                 y3="-0.267486"
                                 z3="-0.375649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.2486"
                                 y3="-0.043637"
                                 z3="1.012711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.655966"
                                 y3="-2.896522"
                                 z3="-0.98798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.568392"
                                 y3="2.902978"
                                 z3="-1.030837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.656851"
                                 y3="-1.379309"
                                 z3="1.163081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.69949"
                                 y3="1.289015"
                                 z3="1.13895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.398927"
                                 y3="-0.029739"
                                 z3="-2.738529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.932215"
                                 y3="0.435913"
                                 z3="1.799287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.720513"
                                 y3="-0.408232"
                                 z3="-2.057144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.024336"
                                 y3="-4.586201"
                                 z3="-0.152522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.162634"
                                 y3="4.554507"
                                 z3="-0.220542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.152607"
                                 y3="-3.826658"
                                 z3="0.915788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.26901"
                                 y3="3.746626"
                                 z3="0.856199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.190782"
                                 y3="0.385239"
                                 z3="2.870999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.000737"
                                 y3="-0.459603"
                                 z3="-0.98911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.238894"
                                 y3="-0.062036"
                                 z3="1.48182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.20269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H14O/c20-19(14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10s14;s11s15;s12;s13;s18s19;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 1.484053 0.000000 2.499705 1.543758 0.000000 2.496888 1.539833 2.386881 0.000000 3.482214 2.442924 1.424670 2.359419 0.000000 3.480164 2.441348 2.359372 1.424659 1.481884 0.000000 2.415842 1.535391 2.564012 2.577849 3.574465 3.581333 0.000000 3.217461 2.651251 1.402762 3.768349 2.462077 3.695437 3.257047 0.000000 3.210827 2.646573 3.768454 1.402850 3.695449 2.461946 3.282838 5.125096 0.000000 4.713905 3.778958 2.459526 3.743761 1.410425 2.633478 4.808755 2.861777 5.029312 0.000000 4.709885 3.776842 3.743788 2.459726 2.633477 1.410558 4.821207 5.029379 2.861701 3.337455 0.000000 3.747353 2.554693 3.205474 3.052585 3.863904 3.787669 1.418053 3.902783 3.634303 4.963430 4.831042 0.000000 2.701864 2.568261 3.587396 3.769278 4.799593 4.885789 1.414955 3.915494 4.268366 5.984640 6.140435 2.444605 0.000000 4.513119 3.907286 2.426241 4.751782 2.818137 4.278474 4.572048 1.418718 6.152647 2.463307 5.422951 4.989691 5.297943 0.000000 4.505918 3.903025 4.752002 2.426555 4.278691 2.818329 4.597879 6.152797 1.418668 5.423154 2.463520 4.706378 5.658081 6.993684 0.000000 5.121527 4.340343 2.809948 4.739698 2.431713 3.867579 5.203453 2.462174 6.110919 1.416498 4.730416 5.433491 6.179524 1.417123 6.685531 0.000000 5.115351 4.336927 4.739753 2.810163 3.867618 2.431808 5.223805 6.110969 2.462053 4.730468 1.416544 5.209354 6.452506 6.685361 1.417241 6.103620 0.000000 4.861314 3.856784 4.493676 4.412092 5.218236 5.176330 2.455272 4.950926 4.795425 6.221306 6.143941 1.410913 2.824945 5.997190 5.823934 6.554232 6.417800 0.000000 4.111507 3.866866 4.775643 4.935445 5.946113 6.027326 2.452925 4.963767 5.291466 7.065004 7.219448 2.820387 1.414474 6.258985 6.616004 7.187471 7.462026 2.442830 0.000000 5.012683 4.376095 5.150759 5.202136 6.126233 6.154315 2.841103 5.411181 5.519635 7.172309 7.227910 2.450042 2.453289 6.571260 6.694583 7.356542 7.454086 1.415309 1.412821 0.000000 3.184355 2.926779 2.174711 4.310021 3.455979 4.532148 3.179372 1.095186 5.561734 3.956935 5.917752 3.987527 3.432648 2.191940 6.736398 3.458033 6.882449 4.829828 4.386027 5.004871 0.000000 3.174469 2.920811 4.309097 2.173918 4.531372 3.455302 3.209213 5.560583 1.095060 5.916924 3.956747 3.690266 3.879343 6.735208 2.192324 6.881495 3.458207 4.650376 4.800491 5.138342 5.800319 0.000000 5.581750 4.630038 3.459532 4.282411 2.187807 2.956644 5.682898 3.957506 5.416537 1.095753 3.179249 5.710496 6.931245 3.454949 5.532023 2.183978 4.589063 6.964961 7.998313 8.018902 5.052662 6.403432 0.000000 5.578390 4.628672 4.282402 3.459717 2.956609 2.187959 5.691978 5.416612 3.957441 3.179239 1.095764 5.620338 7.039819 5.531787 3.455172 4.588973 2.184055 6.911424 8.108655 8.060027 6.404104 5.052491 2.668774 0.000000 0.991130 2.019761 2.631630 2.639516 3.344624 3.347146 3.279494 3.368807 3.378765 4.468447 4.471480 4.519331 3.686575 4.476100 4.485124 4.928666 4.934750 5.727812 5.098665 5.972562 3.520748 3.528845 5.259084 5.260007 0.000000 4.152858 2.750063 3.119815 2.787740 3.364111 3.179732 2.180938 3.990077 3.426404 4.376258 4.056072 1.096506 3.438692 4.869032 4.244828 5.027579 4.508237 2.175172 3.916878 3.441959 4.353194 3.772052 4.975873 4.755683 4.751899 0.000000 2.277977 2.756064 3.773907 4.040204 5.057209 5.183334 2.165174 4.003160 4.527313 6.233383 6.462715 3.429510 1.092971 5.408645 5.945919 6.366882 6.772082 3.917804 2.187693 3.448476 3.405445 4.080324 7.209966 7.369675 3.215346 4.333896 0.000000 5.286906 4.820359 3.421591 5.790337 3.913736 5.372557 5.332916 2.181789 7.184234 3.450795 6.512953 5.756235 5.868294 1.095660 8.070754 2.178285 7.780972 6.614035 6.715085 7.056664 2.525157 7.706881 4.352597 6.583503 5.276354 5.732301 5.925108 0.000000 5.278458 4.815802 5.790526 3.421871 5.372752 3.913912 5.362175 7.184330 2.181810 6.513141 3.451018 5.436073 6.292630 8.070715 1.095643 7.781116 2.178461 6.409306 7.148918 7.207308 7.708054 2.525980 6.583745 4.352849 5.285718 5.042908 6.563590 9.142007 0.000000 6.188505 5.435327 3.905747 5.773622 3.426795 4.792454 6.271780 3.450196 7.121997 2.178387 5.479457 6.426706 7.231354 2.177337 7.597076 1.095867 6.887124 7.489182 8.192877 8.312551 4.358293 7.932413 2.510963 5.149659 5.945871 5.969577 7.417378 2.499546 8.688795 0.000000 6.181807 5.431963 5.773669 3.905989 4.792474 3.426908 6.293131 7.122047 3.450130 5.479497 2.178405 6.192915 7.521708 7.596880 2.177449 6.887097 1.095894 7.342062 8.492542 8.420514 7.933338 4.358704 5.149739 2.510998 5.951502 5.431439 7.850146 8.688618 2.499773 7.574413 0.000000 5.851487 4.728093 5.224624 5.075593 5.753645 5.671975 3.445811 5.687086 5.394708 6.638150 6.480268 2.174372 3.920886 6.579684 6.236729 7.004007 6.726265 1.095952 3.437600 2.180859 5.664536 5.332941 7.274661 7.161889 6.672707 2.500452 5.013715 7.184992 6.774412 7.861394 7.555611 0.000000 4.718701 4.742476 5.652220 5.870252 6.896514 7.009269 3.442728 5.707354 6.164069 8.000667 8.219352 3.916493 2.175902 7.000551 7.511033 8.033901 8.427250 3.438013 1.096121 2.178537 4.981527 5.563666 8.968367 9.125802 5.692242 5.012981 2.518483 7.350523 7.982427 9.024562 9.459717 4.346278 0.000000 6.073108 5.472003 6.208705 6.264883 7.169239 7.200792 3.937041 6.388147 6.508996 8.166268 8.230355 3.443380 3.447196 7.490235 7.632381 8.299264 8.412796 2.182823 2.181798 1.095940 5.927685 6.076047 8.998393 9.046414 7.042543 4.346979 4.357334 7.897290 8.074037 9.214665 9.342470 2.514883 2.514015 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H14O</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="0.49928"
                                 y3="-0.011709"
                                 z3="2.28445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.266677"
                                 y3="-0.023835"
                                 z3="0.818789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.530781"
                                 y3="1.218677"
                                 z3="0.367773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.686971"
                                 y3="-1.16266"
                                 z3="0.412936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.773595"
                                 y3="0.835627"
                                 z3="-0.213924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.871489"
                                 y3="-0.642715"
                                 z3="-0.183915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.652818"
                                 y3="-0.109688"
                                 z3="0.164062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.171274"
                                 y3="2.569548"
                                 z3="0.484582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.509519"
                                 y3="-2.543355"
                                 z3="0.586657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.67064"
                                 y3="1.815481"
                                 z3="-0.687735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.892683"
                                 y3="-1.513838"
                                 z3="-0.617483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.758371"
                                 y3="-0.358843"
                                 z3="-1.227934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.830175"
                                 y3="0.093472"
                                 z3="0.922122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.075008"
                                 y3="3.556347"
                                 z3="0.013143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.537541"
                                 y3="-3.420582"
                                 z3="0.155075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.311242"
                                 y3="3.180456"
                                 z3="-0.56881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.716054"
                                 y3="-2.90842"
                                 z3="-0.442729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.023034"
                                 y3="-0.405284"
                                 z3="-1.851749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.097418"
                                 y3="0.043367"
                                 z3="0.295768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.199693"
                                 y3="-0.203807"
                                 z3="-1.091499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.789705"
                                 y3="2.853823"
                                 z3="0.926327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.405851"
                                 y3="-2.932572"
                                 z3="1.044657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.628344"
                                 y3="1.534657"
                                 z3="-1.140079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.807228"
                                 y3="-1.127464"
                                 z3="-1.081188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.383093"
                                 y3="0.066282"
                                 z3="2.729054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.85118"
                                 y3="-0.521615"
                                 z3="-1.821934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.740579"
                                 y3="0.275684"
                                 z3="1.996067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.814723"
                                 y3="4.617512"
                                 z3="0.094683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.419985"
                                 y3="-4.50252"
                                 z3="0.281663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.995585"
                                 y3="3.955634"
                                 z3="-0.931711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.498825"
                                 y3="-3.600387"
                                 z3="-0.773535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.092307"
                                 y3="-0.599996"
                                 z3="-2.928038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.003425"
                                 y3="0.19693"
                                 z3="0.893306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.182157"
                                 y3="-0.241978"
                                 z3="-1.575639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.20269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H14O/c20-19(14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10s14;s11s15;s12;s13;s18s19;s8;s9;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4510224 0.3308119 0.2326077</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= 11026 NPrTT= 57078 LenC2= 10104 LenP2D= 33502.</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= 228 RedAO= T EigKep= 3.07D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34.</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">-806.311374489854</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.397310014694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085935524840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.534159036465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136849021771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.272204605752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.261954430713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.543641828416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.271437222665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571662135738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028020307322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571748870914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086735176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571762496853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013625939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571796955412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034458559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571796888129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571797475434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000587305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571797670015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571797706352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571797706964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571797707014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.571797707021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-806.571797707</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.023658626718e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.705522625890e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.681421278637e+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=346956733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177682 IEndB=      177682 NGot=   402653184 MDV=    61700832</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61700832 LenY=    61648407</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=  26106 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652612 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=346789144.</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= 26106 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 5.68D+02 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 8.37D+01 2.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 5.24D-01 6.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.94D-04 1.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 6.71D-08 2.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.04D-11 3.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.48D-15 3.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 505 with 105 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 203.57 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">235.876 4.695 233.523 23.362 2.075 141.312</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">446.912 13.415 451.415 85.364 7.829 289.892</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">PT3676.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-14T23:03:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.76617 -9.97455 -9.91960 -9.91916 -9.91327 -9.91307 -9.91277 -9.91275 -9.91258 -9.91237 -9.91225 -9.91125 -9.91084 -9.90991 -9.90964 -9.90106 -9.90054 -9.90003 -9.89963 -9.89505 -0.93507 -0.81117 -0.77267 -0.77110 -0.72859 -0.70173 -0.67820 -0.67456 -0.66738 -0.65277 -0.61386 -0.57890 -0.55016 -0.53863 -0.53206 -0.52335 -0.51208 -0.47821 -0.45527 -0.44874 -0.44697 -0.42168 -0.40712 -0.39987 -0.39281 -0.38924 -0.38623 -0.38057 -0.37647 -0.37405 -0.36569 -0.34463 -0.33152 -0.32724 -0.32358 -0.31183 -0.30728 -0.30391 -0.30324 -0.29392 -0.27751 -0.25974 -0.24615 -0.23160 -0.22050 -0.21846 -0.21341 -0.19822</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.07225 -0.05864 -0.03819 -0.03297 -0.02579 -0.00381 0.05129 0.07326 0.09017 0.09583 0.10210 0.10375 0.11913 0.12399 0.12710 0.12875 0.13218 0.13898 0.14241 0.14268 0.15035 0.16213 0.16593 0.17866 0.18013 0.19905 0.20277 0.20904 0.21240 0.22357 0.22611 0.22772 0.24231 0.24822 0.25476 0.26266 0.27030 0.27704 0.27891 0.28172 0.28317 0.28552 0.30315 0.30572 0.32062 0.32223 0.32553 0.33721 0.33824 0.34609 0.34885 0.35480 0.36054 0.36303 0.36614 0.36840 0.37169 0.38277 0.38609 0.38981 0.39662 0.40231 0.41015 0.41235 0.41547 0.42095 0.42844 0.43076 0.43653 0.44108 0.44568 0.45626 0.46315 0.47272 0.48467 0.50536 0.50917 0.51767 0.51905 0.53053 0.54050 0.54431 0.55698 0.58232 0.59073 0.59494 0.60125 0.60322 0.60639 0.61714 0.63312 0.64489 0.65053 0.65556 0.66712 0.69013 0.69530 0.71210 0.73540 0.76969 0.79422 0.80706 0.81696 0.83106 0.85619 0.86589 0.88326 0.91664 0.92570 0.93611 0.94228 0.94743 0.95624 0.96152 0.98919 0.99678 0.99879 1.00281 1.01571 1.05518 1.08438 1.11053 1.14300 1.15151 1.16804 1.17797 1.18772 1.22974 1.23266 1.26143 1.26353 1.29113 1.31720 1.35400 1.40504 1.41642 1.47426 1.47769 1.51535 1.76791 22.26210 22.38938 22.44660 22.52616 22.56528 22.57688 22.58268 22.58999 22.61996 22.65954 22.67416 22.68652 22.70084 22.71154 22.73228 22.75991 22.78120 22.80231 22.81095 41.55566</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O C C C C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.452296 -0.172026 0.237270 0.222284 0.142976 0.156703 0.413186 -0.401735 -0.402101 -0.396963 -0.401612 -0.378347 -0.412325 -0.230595 -0.233183 -0.233666 -0.233410 -0.229137 -0.220067 -0.248702 0.261628 0.264061 0.241201 0.241267 0.351373 0.241955 0.285460 0.228782 0.229313 0.227362 0.227293 0.224025 0.223936 0.226092</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.100923 -0.172026 0.237270 0.222284 0.142976 0.156703 0.413186 -0.140107 -0.138041 -0.155762 -0.160345 -0.136393 -0.126866 -0.001813 -0.003869 -0.006304 -0.006117 -0.005112 0.003869 -0.022611</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">-6.36319629e-01 5.37904148e-02 -2.44636204e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35875587e+02 4.69503729e+00 2.33522517e+02 2.33620010e+01 2.07475219e+00 1.41311933e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0008 -0.0007 0.0005 4.2770 4.9510 8.5868 22.8630 51.0080 55.8799</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">22.7076 50.9870 55.8628 93.8134 134.0425 181.6917 193.5754 218.9612 232.2483 293.2321 305.3909 330.7622 344.8744 401.9397 408.8885 413.6059 437.3958 459.1917 507.0875 512.8240 566.9613 581.5044 615.5933 616.7249 636.0757 637.8017 696.0324 704.6832 736.2850 750.5814 752.0156 767.0465 770.2549 790.8980 857.5219 876.7760 882.6715 891.0892 899.2635 940.5559 952.6551 954.3638 979.8793 982.4748 987.6190 989.3699 990.4993 995.4001 999.1665 1019.1000 1027.9413 1030.6766 1080.1559 1098.0462 1102.6515 1154.3629 1165.2128 1168.5661 1171.1999 1179.1397 1184.5111 1189.5422 1234.3626 1283.8744 1293.2811 1302.8767 1327.7036 1371.1485 1383.1155 1404.7654 1434.2362 1436.8644 1443.4056 1462.4650 1480.5762 1483.4160 1591.6459 1593.5261 1595.4142 1611.9885 1615.4618 1616.3096 3120.0332 3124.5473 3125.6483 3128.0293 3135.0797 3136.6537 3141.2967 3147.2036 3148.5049 3158.3298 3163.2087 3163.9547 3177.6170 3562.6099</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">3.8622 4.5495 4.9295 4.6062 3.8667 4.8281 3.8879 4.8014 4.6353 4.9414 2.2453 1.5955 4.8646 2.8445 5.1709 3.9029 4.6096 3.4016 5.1002 3.5220 3.4013 4.7215 6.9836 6.4156 5.9842 5.6799 6.1007 1.8160 3.6060 2.9413 1.9338 1.6237 1.7115 2.4621 1.2514 1.4411 1.4994 3.2679 3.2425 1.7650 1.4495 1.4381 6.3062 1.3925 1.3349 1.4853 4.1839 6.1443 1.3268 2.2331 2.1908 1.9652 1.7330 1.9499 1.8000 1.9993 1.3709 1.1746 1.0619 1.6681 1.8834 1.2063 1.9660 1.5006 1.8321 1.7365 1.4710 9.4354 9.0107 3.3129 2.2351 2.2298 2.7938 2.5760 2.6021 3.3991 6.5457 7.0165 6.5296 6.2445 7.3321 6.9842 1.0848 1.0855 1.0854 1.0885 1.0894 1.0897 1.0941 1.0947 1.0948 1.0991 1.1003 1.1003 1.0953 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0012 0.0070 0.0091 0.0239 0.0409 0.0939 0.0858 0.1356 0.1473 0.2503 0.1234 0.1028 0.3409 0.2708 0.5094 0.3934 0.5196 0.4226 0.7727 0.5457 0.6442 0.9407 1.5593 1.4377 1.4265 1.3613 1.7414 0.5313 1.1518 0.9763 0.6443 0.5628 0.5983 0.9074 0.5422 0.6527 0.6883 1.5288 1.5449 0.9200 0.7751 0.7718 3.5675 0.7919 0.7671 0.8566 2.4185 3.5869 0.7804 1.3665 1.3639 1.2300 1.1913 1.3852 1.2894 1.5697 1.0967 0.9450 0.8582 1.3664 1.5570 1.0057 1.7649 1.4574 1.8054 1.7367 1.5278 10.4515 10.1561 3.8519 2.7088 2.7124 3.4294 3.2461 3.3608 4.4070 9.7702 10.4975 9.7922 9.5603 11.2738 10.7501 6.2216 6.2441 6.2477 6.2750 6.3088 6.3169 6.3608 6.3885 6.3946 6.4595 6.4866 6.4896 6.5159 7.9715</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.0742 0.0116 0.0952 1.9567 0.2526 0.1572 2.1718 0.2080 0.2687 5.5077 27.4211 86.3060 5.7076 0.7719 3.5178 6.0024 1.2357 3.0100 0.8825 0.7745 0.0548 6.4566 2.4510 0.0466 20.8497 15.2602 0.6069 45.5895 29.1194 34.4170 20.1770 85.2557 67.3934 1.5170 0.2605 4.7327 0.7198 8.7174 32.6072 0.6028 2.1681 1.1032 45.9578 0.7665 0.0792 0.8023 0.2906 3.2039 0.2338 2.1073 11.1738 4.3710 2.1420 4.3164 2.1598 48.5145 1.9661 3.0048 1.0409 0.6130 1.5924 4.9070 1.6082 6.0836 13.4092 5.1302 31.6538 5.5992 2.3148 0.7772 20.9333 35.6993 7.2675 5.0101 14.1073 7.8001 0.2529 0.3339 1.2574 8.8483 5.9028 2.5361 2.5563 3.2496 0.3027 5.8311 8.1044 2.5909 35.7014 8.4662 36.7811 28.8490 58.1641 8.9347 7.0039 12.3914</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">8 6 6 6 6 6 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 1 1</array>
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               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.686</scalar>
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                             dictRef="g:irspectrum">000141227</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7382</scalar>
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               </property>
            </propertyList>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.341E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2673911</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.282696</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H14O1)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.634494 -0.0242486 0.2539139</array>
                  <array dataType="xsd:double"
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