<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000152259</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="4.5131"
                        y3="0.0627"
                        z3="-0.0758"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-3.9604"
                        y3="1.2579"
                        z3="0.0181"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.0246"
                        y3="-0.4268"
                        z3="-1.9105"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.6102"
                        y3="-2.5334"
                        z3="-1.1852"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.7334"
                        y3="2.0580"
                        z3="-0.6628"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.9601"
                        y3="0.3943"
                        z3="-0.3844"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.5573"
                        y3="-2.7759"
                        z3="1.4963"/>
                  <atom elementType="O" id="a8" x3="2.3784" y3="1.5803" z3="1.5617"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.7091"
                        y3="0.3514"
                        z3="0.4908"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.5076"
                        y3="-1.6958"
                        z3="-0.1479"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.4783"
                        y3="-1.2727"
                        z3="0.8355"/>
                  <atom elementType="O"
                        id="a12"
                        x3="4.9761"
                        y3="1.2157"
                        z3="0.9602"/>
                  <atom elementType="O"
                        id="a13"
                        x3="5.3766"
                        y3="-0.0412"
                        z3="-1.2996"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-3.4523"
                        y3="2.7725"
                        z3="0.2722"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-3.9260"
                        y3="1.1247"
                        z3="-1.5929"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-5.2763"
                        y3="0.9196"
                        z3="0.6551"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.0724"
                        y3="-0.2451"
                        z3="-0.8568"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.2239"
                        y3="-1.5964"
                        z3="-0.1790"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.6382"
                        y3="0.8363"
                        z3="0.0859"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.3168"
                        y3="-1.5109"
                        z3="0.9000"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.0194"
                        y3="0.5232"
                        z3="0.6757"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.6311"
                        y3="-0.9983"
                        z3="0.3434"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.8281"
                        y3="0.1236"
                        z3="-1.3611"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.6871"
                        y3="-2.0159"
                        z3="0.2622"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.0598"
                        y3="1.0425"
                        z3="0.9036"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.9936"
                        y3="-0.8518"
                        z3="1.7130"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9831"
                        y3="-0.4077"
                        z3="1.2500"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.1725"
                        y3="0.4408"
                        z3="-2.3245"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.1016"
                        y3="-2.5609"
                        z3="-1.8473"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.1618"
                        y3="2.2839"
                        z3="-0.9682"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.1595"
                        y3="-2.6382"
                        z3="2.2476"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.0032"
                        y3="1.2116"
                        z3="2.2089"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.3576"
                        y3="-2.1424"
                        z3="0.3984"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.9287"
                        y3="1.3048"
                        z3="1.1761"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.0787"
                        y3="3.5134"
                        z3="0.1283"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.2814"
                        y3="0.3110"
                        z3="-2.0098"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
               </bondArray>
               <formula concise="C 6 H 14 O 14 P 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.0033219999999</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/C6H14O14P2/c7-1(3(9)5(11)19-21(13,14)15)2(8)4(10)6(12)20-22(16,17)18/h1-5,7-11,13-14,16-17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,22,3,4,5,7,8,10,11,12,13,14,15,16,6,9,1,2/E:(13,14)(16,17)/CRV:6.3,12.1,15.1,18.1,21.4,22.4/rA:36P4P4OOOOOOOO1OOO1OOO1CCCCCC3HHHHHHHHHHHHHH/rB:;;;;s1;;;s2;;s1;s1;s1;s2;s2;s2;s3;s4s17;s5s17;s7s18;s6s8s19;s9s10s20;s17;s18;s19;s20;s21;s3;s4;s5;s7;s8;s11;s12;s14;s15;/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-17570.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=000152259.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000152259</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 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="36">30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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="36">1 1 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="36">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 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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 11 12 14 15 17 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 11 12 13 9 14 15 16 17 28 18 29 19 30 21 20 31 21 32 22 22 33 34 35 36 18 19 23 20 24 21 25 22 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.6177 1.6171 1.6177 1.5014 1.6158 1.6176 1.6169 1.5006 1.4318 0.9726 1.4282 0.9725 1.436 0.9725 1.4231 1.419 0.9727 1.4252 0.9722 1.36 1.2232 0.9808 0.9808 0.9808 0.9809 1.5405 1.5422 1.096 1.5382 1.0957 1.5341 1.0947 1.5166 1.0954 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">6 6 6 11 11 12 9 9 9 14 14 15 17 18 19 1 20 21 2 1 1 2 2 3 3 3 18 18 19 4 4 4 17 17 20 5 5 5 17 17 21 7 7 7 18 18 22 6 6 6 8 8 19 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 9 11 12 14 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">11 12 13 12 13 13 14 15 16 15 16 16 28 29 30 21 31 32 22 33 34 35 36 18 19 23 19 23 23 17 20 24 20 24 24 17 21 25 21 25 25 18 22 26 22 26 26 8 19 27 19 27 27 10 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">104.8398 104.5262 114.2566 103.5231 114.4932 113.999 103.6555 103.2257 115.3674 103.1183 114.8246 115.0268 107.5286 107.4719 107.4777 120.7321 107.6566 107.1232 124.7141 118.9309 118.9261 118.9225 118.953 109.9009 107.1492 104.5066 114.6268 109.847 110.2934 108.5143 109.7859 104.9157 113.362 110.676 109.2425 107.5889 108.3235 105.7515 114.9741 110.7788 108.9853 111.4471 107.9786 105.9332 112.1537 110.1482 108.9493 111.3304 109.0996 109.6198 108.3242 108.2417 110.211 124.6369 110.2049 125.1479</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">11 12 13 6 12 13 6 11 13 14 15 16 9 15 16 9 14 16 28 28 28 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 2 2 3 3 3 19 19 19 23 23 23 3 3 3 18 18 18 23 23 23 4 4 4 17 17 17 24 24 24 5 5 5 17 17 17 25 25 25 7 7 18 18 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 1 1 1 2 2 2 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">6 6 6 11 11 11 12 12 12 9 9 9 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 21 21 21 20 20 20 21 21 21 22 22 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">21 21 21 33 33 33 34 34 34 22 22 22 35 35 35 36 36 36 18 19 23 17 20 24 17 21 25 8 19 27 18 22 26 6 19 27 10 20 4 20 24 4 20 24 4 20 24 5 21 25 5 21 25 5 21 25 7 22 26 7 22 26 7 22 26 6 8 27 6 8 27 6 8 27 9 10 9 10 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">53.8544 -54.7205 179.9982 80.1112 -170.5836 -45.8853 -170.015 80.4468 -44.5711 -173.6086 -66.3294 59.9962 -174.8394 77.8008 -48.1015 78.4041 -173.9107 -48.1385 178.8947 -55.9706 61.0789 55.6123 -179.9933 -62.717 59.7846 -175.3566 -58.646 60.5025 -179.9995 -59.2305 172.2021 -64.1956 52.3996 -85.4664 154.5756 35.0807 -1.1247 179.9995 -53.5312 -175.7741 61.0832 -174.2558 63.5012 -59.6414 60.9183 -61.3247 175.5327 63.3244 -57.4371 178.4673 -174.4448 64.7937 -59.302 -49.8543 -170.6159 65.2885 58.437 -62.7615 175.7146 179.9702 58.7717 -62.7523 -56.1017 -177.3002 61.1759 -59.2981 62.0461 -179.7047 61.0602 -177.5956 -59.3463 -173.9027 -52.5585 65.6907 144.0761 -34.7927 -92.7504 88.3808 29.4583 -149.4104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 14196 NPrTT= 71378 LenC2= 11612 LenP2D= 35388.</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= 264 RedAO= T EigKep= 1.89D-03 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 48 out of a maximum of 181</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="102">0.00051 0.00208 0.00331 0.00388 0.00632 0.00700 0.00809 0.00971 0.01051 0.01402 0.01488 0.02063 0.02112 0.02605 0.02993 0.03034 0.03580 0.03891 0.04075 0.04370 0.04693 0.05107 0.05332 0.05704 0.06097 0.06531 0.07000 0.07297 0.07828 0.08090 0.08267 0.08803 0.09492 0.10792 0.11314 0.11810 0.13435 0.14015 0.14472 0.15020 0.15516 0.15896 0.16082 0.16383 0.16569 0.16683 0.16990 0.17168 0.17536 0.18071 0.18357 0.18961 0.19135 0.19809 0.19953 0.20421 0.20684 0.21069 0.21829 0.24135 0.24353 0.25304 0.27352 0.28879 0.29075 0.29723 0.30456 0.31592 0.33314 0.34160 0.34326 0.34376 0.34466 0.34472 0.36332 0.37988 0.39706 0.41370 0.41615 0.42761 0.44203 0.45017 0.45800 0.46982 0.47952 0.49460 0.50702 0.51194 0.51232 0.51380 0.52537 0.52890 0.53253 0.53466 0.54069 0.55517 0.63111 0.68978 0.76381 0.92462 1.17206 1.30144</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.20888717D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00159595 0.00000189 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000132 0.00000026 0.00000026</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">3.29153 3.20568 3.26988 2.98227 3.36269 3.25518 3.22039 2.97862 2.81782 1.88619 2.77837 1.87106 2.76877 1.88650 2.80804 2.71979 1.88396 2.70455 1.87357 2.69069 2.34542 1.96371 1.87035 1.87401 1.88915 2.90419 2.92830 2.09235 2.95723 2.09533 2.90938 2.08636 2.91750 2.08139 2.10284 1.77626 1.74904 2.00023 1.78587 2.08922 2.01551 1.66890 1.80823 2.04107 1.73840 2.02660 2.10853 1.84323 1.90917 1.86466 2.07521 1.87205 1.90273 2.14132 1.96261 2.00229 1.98598 1.97985 1.85571 1.90771 1.84545 2.09166 1.89006 1.85932 1.90884 1.79823 1.91674 2.00971 1.94423 1.87977 1.83215 1.92704 1.93325 2.02807 1.89708 1.84706 1.91769 1.93288 1.86864 1.92996 1.92505 1.88853 1.90277 1.94987 1.89229 1.85789 1.93619 1.92509 2.14535 1.89706 2.24043 1.06775 -0.76509 -2.93423 0.48606 2.28986 -1.73894 -2.58174 1.87638 -0.42318 -2.34454 -0.57618 1.79003 -2.37088 2.08226 -0.21132 1.02276 2.73720 -1.30557 -3.09645 -0.81543 1.17994 0.92832 3.07398 -1.21025 1.60938 -2.47544 -0.43522 2.12197 -2.11272 0.01229 -0.77479 1.36241 -2.86552 -0.95596 -3.06185 1.12664 -0.20973 2.90587 -1.01709 -3.03134 1.10497 3.09468 1.08043 -1.06645 0.95920 -1.05506 3.08126 1.03747 -1.09662 3.10662 -3.09937 1.04973 -1.03021 -0.94892 -3.08301 1.12024 0.85404 -1.28489 2.91006 2.93086 0.79193 -1.29631 -1.17149 2.97277 0.88453 -0.74321 1.33213 -2.84919 1.34011 -2.86774 -0.76587 -2.83615 -0.76082 1.34105 2.64542 -0.52400 -1.50773 1.60603 0.60235 -2.56707</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">0.00003 0.00001 0.00004 -0.00003 0.00003 0.00007 0.00000 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 0.00011 -0.00002 0.00008 -0.00011 -0.00003 -0.00003 -0.00002 -0.00024 0.00004 0.00003 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00012 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00005 0.00001 -0.00005 -0.00004 0.00001 0.00000 0.00001 -0.00007 0.00007 0.00000 -0.00003 0.00004 0.00000 0.00001 -0.00004 0.00001 0.00010 -0.00004 -0.00003 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00016 -0.00014 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00004 0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00004 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00005 -0.00001 -0.00006 -0.00002 -0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">0.00017 -0.00018 -0.00021 -0.00006 0.00000 0.00031 -0.00030 -0.00002 0.00015 0.00014 0.00014 -0.00003 0.00042 0.00003 0.00005 0.00007 -0.00001 -0.00004 -0.00001 -0.00061 0.00012 0.00008 -0.00004 0.00003 0.00004 -0.00014 -0.00002 0.00000 -0.00013 0.00000 -0.00017 0.00000 0.00016 -0.00005 0.00000 -0.00010 -0.00026 -0.00014 -0.00006 0.00019 0.00028 -0.00040 -0.00002 0.00031 0.00018 -0.00007 -0.00008 -0.00026 -0.00011 -0.00020 -0.00015 -0.00023 0.00000 -0.00011 0.00012 0.00053 -0.00017 0.00016 0.00009 0.00004 -0.00012 -0.00019 0.00006 0.00011 0.00007 -0.00006 -0.00012 0.00005 0.00004 0.00001 -0.00009 -0.00007 -0.00014 -0.00004 0.00016 0.00018 0.00016 -0.00018 -0.00029 -0.00007 0.00012 0.00026 -0.00008 -0.00007 -0.00007 0.00014 0.00009 -0.00002 0.00012 0.00038 -0.00049 -0.00066 -0.00051 -0.00059 0.00142 0.00110 0.00157 -0.00302 -0.00282 -0.00322 0.00000 0.00008 0.00021 -0.00265 -0.00257 -0.00257 0.00059 0.00022 0.00023 0.00103 0.00089 0.00097 0.00062 0.00067 0.00060 -0.00031 -0.00046 -0.00037 0.00006 0.00015 0.00004 -0.00068 -0.00079 -0.00074 0.00190 0.00194 0.00182 -0.00044 -0.00031 -0.00090 -0.00090 -0.00098 -0.00091 -0.00090 -0.00098 -0.00097 -0.00097 -0.00104 -0.00036 -0.00017 -0.00049 -0.00033 -0.00014 -0.00047 -0.00029 -0.00010 -0.00043 0.00070 0.00087 0.00051 0.00077 0.00094 0.00058 0.00086 0.00103 0.00067 0.00025 0.00021 0.00039 0.00004 0.00000 0.00018 0.00035 0.00031 0.00049 0.00004 0.00019 0.00006 0.00022 0.00033 0.00049</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">0.00014 -0.00001 -0.00003 0.00004 0.00015 0.00006 0.00008 0.00002 -0.00004 -0.00008 -0.00001 0.00000 0.00009 -0.00004 -0.00002 -0.00016 -0.00003 0.00003 -0.00003 -0.00022 0.00003 0.00008 0.00000 0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00004 0.00001 0.00017 -0.00003 0.00002 0.00001 0.00031 -0.00013 -0.00006 -0.00001 -0.00006 0.00011 -0.00006 -0.00019 0.00005 0.00003 0.00008 -0.00020 0.00013 -0.00008 0.00007 -0.00001 0.00001 0.00002 -0.00013 -0.00022 -0.00002 0.00002 -0.00019 0.00002 0.00002 -0.00003 0.00007 0.00012 0.00013 0.00011 0.00005 -0.00007 -0.00016 -0.00004 0.00021 -0.00006 -0.00016 0.00019 -0.00012 -0.00008 0.00001 0.00003 -0.00002 -0.00017 0.00012 0.00004 -0.00005 0.00018 -0.00003 -0.00010 -0.00004 0.00004 0.00002 0.00019 -0.00021 -0.00047 -0.00049 -0.00056 0.00021 0.00052 0.00038 0.00413 0.00405 0.00415 0.00023 0.00031 0.00020 -0.00093 -0.00090 -0.00107 -0.00091 -0.00079 -0.00064 -0.00012 -0.00028 -0.00012 0.00158 0.00163 0.00166 -0.00063 -0.00030 -0.00054 0.00056 0.00051 0.00066 -0.00031 -0.00049 -0.00044 0.00088 0.00075 0.00078 -0.00034 -0.00037 -0.00061 -0.00080 -0.00056 -0.00044 -0.00063 -0.00039 -0.00065 -0.00083 -0.00060 0.00014 -0.00006 0.00001 -0.00014 -0.00033 -0.00027 0.00004 -0.00016 -0.00009 0.00009 0.00016 0.00014 0.00028 0.00035 0.00034 -0.00001 0.00006 0.00005 -0.00019 -0.00021 -0.00030 0.00017 0.00015 0.00006 0.00008 0.00006 -0.00003 -0.00017 -0.00019 -0.00025 -0.00027 -0.00018 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">0.00031 -0.00019 -0.00024 -0.00002 0.00015 0.00037 -0.00022 0.00000 0.00010 0.00006 0.00013 -0.00003 0.00052 -0.00001 0.00004 -0.00009 -0.00004 -0.00001 -0.00003 -0.00083 0.00016 0.00016 -0.00004 0.00005 0.00007 -0.00015 -0.00005 -0.00001 -0.00012 0.00002 -0.00013 0.00001 0.00033 -0.00008 0.00002 -0.00009 0.00005 -0.00028 -0.00012 0.00018 0.00022 -0.00028 -0.00008 0.00012 0.00024 -0.00004 0.00000 -0.00046 0.00003 -0.00028 -0.00008 -0.00024 0.00001 -0.00009 -0.00001 0.00031 -0.00019 0.00018 -0.00009 0.00006 -0.00010 -0.00022 0.00014 0.00023 0.00020 0.00004 -0.00006 -0.00002 -0.00012 -0.00003 0.00012 -0.00013 -0.00030 0.00015 0.00004 0.00010 0.00017 -0.00015 -0.00031 -0.00024 0.00024 0.00030 -0.00013 0.00011 -0.00010 0.00004 0.00005 0.00003 0.00014 0.00057 -0.00070 -0.00113 -0.00099 -0.00115 0.00163 0.00162 0.00195 0.00112 0.00122 0.00093 0.00022 0.00038 0.00041 -0.00358 -0.00348 -0.00364 -0.00032 -0.00057 -0.00042 0.00091 0.00061 0.00085 0.00220 0.00230 0.00226 -0.00094 -0.00076 -0.00090 0.00062 0.00066 0.00070 -0.00099 -0.00128 -0.00118 0.00278 0.00269 0.00260 -0.00078 -0.00067 -0.00152 -0.00170 -0.00154 -0.00135 -0.00153 -0.00137 -0.00162 -0.00180 -0.00164 -0.00022 -0.00023 -0.00049 -0.00047 -0.00048 -0.00074 -0.00025 -0.00025 -0.00051 0.00079 0.00102 0.00065 0.00105 0.00129 0.00092 0.00085 0.00109 0.00072 0.00006 0.00000 0.00009 0.00021 0.00015 0.00025 0.00043 0.00037 0.00047 -0.00013 0.00000 -0.00018 -0.00005 0.00015 0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">3.29184 3.20548 3.26965 2.98225 3.36283 3.25555 3.22016 2.97862 2.81792 1.88625 2.77850 1.87102 2.76929 1.88650 2.80807 2.71970 1.88392 2.70454 1.87354 2.68986 2.34557 1.96387 1.87031 1.87406 1.88922 2.90405 2.92825 2.09233 2.95712 2.09535 2.90925 2.08637 2.91784 2.08131 2.10286 1.77617 1.74908 1.99996 1.78575 2.08940 2.01573 1.66862 1.80815 2.04119 1.73863 2.02655 2.10853 1.84277 1.90920 1.86438 2.07513 1.87181 1.90274 2.14124 1.96260 2.00260 1.98579 1.98003 1.85561 1.90777 1.84535 2.09144 1.89020 1.85955 1.90904 1.79828 1.91667 2.00969 1.94411 1.87975 1.83227 1.92691 1.93295 2.02822 1.89712 1.84716 1.91785 1.93273 1.86833 1.92972 1.92529 1.88882 1.90265 1.94998 1.89219 1.85794 1.93624 1.92512 2.14549 1.89763 2.23973 1.06662 -0.76608 -2.93538 0.48768 2.29148 -1.73700 -2.58062 1.87760 -0.42225 -2.34431 -0.57580 1.79044 -2.37446 2.07878 -0.21496 1.02243 2.73663 -1.30599 -3.09554 -0.81482 1.18079 0.93052 3.07628 -1.20799 1.60844 -2.47621 -0.43612 2.12259 -2.11206 0.01299 -0.77578 1.36113 -2.86670 -0.95318 -3.05916 1.12924 -0.21051 2.90519 -1.01861 -3.03304 1.10343 3.09333 1.07890 -1.06782 0.95758 -1.05685 3.07961 1.03725 -1.09685 3.10614 -3.09984 1.04925 -1.03095 -0.94916 -3.08326 1.11973 0.85482 -1.28387 2.91071 2.93191 0.79321 -1.29539 -1.17064 2.97385 0.88525 -0.74315 1.33212 -2.84910 1.34032 -2.86759 -0.76563 -2.83572 -0.76045 1.34152 2.64529 -0.52400 -1.50792 1.60598 0.60251 -2.56679</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">0.000235 0.000039 0.008757 0.001596</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">-5.658701e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 11 12 14 15 17 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 11 12 13 9 14 15 16 17 28 18 29 19 30 21 20 31 21 32 22 22 33 34 35 36 18 19 23 20 24 21 25 22 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.7418 1.6964 1.7303 1.5781 1.7795 1.7226 1.7042 1.5762 1.4911 0.9981 1.4702 0.9901 1.4652 0.9983 1.4859 1.4392 0.9969 1.4312 0.9915 1.4239 1.2411 1.0392 0.9897 0.9917 0.9997 1.5368 1.5496 1.1072 1.5649 1.1088 1.5396 1.1041 1.5439 1.1014 1.1128</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">6 6 6 11 11 12 9 9 9 14 14 15 17 18 19 1 20 21 2 1 1 2 2 3 3 3 18 18 19 4 4 4 17 17 20 5 5 5 17 17 21 7 7 7 18 18 22 6 6 6 8 8 19 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 9 11 12 14 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">11 12 13 12 13 13 14 15 16 15 16 16 28 29 30 21 31 32 22 33 34 35 36 18 19 23 19 23 23 17 20 24 20 24 24 17 21 25 21 25 25 18 22 26 22 26 26 8 19 27 19 27 27 10 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">101.772 100.2124 114.605 102.3227 119.7035 115.4801 95.6211 103.6037 116.9446 99.6028 116.1156 120.8098 105.609 109.3875 106.8371 118.9008 107.2606 109.0181 122.6888 112.4491 114.7226 113.7885 113.4369 106.3241 109.3039 105.7367 119.8431 108.2925 106.5313 109.3683 103.0312 109.8208 115.1481 111.3963 107.7031 104.9746 110.4114 110.7673 116.2 108.6946 105.8288 109.8753 110.746 107.065 110.5783 110.2972 108.2045 109.0208 111.7195 108.4203 106.4495 110.9356 110.2997 122.9194 108.6938 128.3672</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">11 12 13 6 12 13 6 11 13 14 15 16 9 15 16 9 14 16 28 28 28 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 2 2 3 3 3 19 19 19 23 23 23 3 3 3 18 18 18 23 23 23 4 4 4 17 17 17 24 24 24 5 5 5 17 17 17 25 25 25 7 7 18 18 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 1 1 1 2 2 2 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 6 6 11 11 11 12 12 12 9 9 9 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 21 21 21 20 20 20 21 21 21 22 22 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">21 21 21 33 33 33 34 34 34 22 22 22 35 35 35 36 36 36 18 19 23 17 20 24 17 21 25 8 19 27 18 22 26 6 19 27 10 20 4 20 24 4 20 24 4 20 24 5 21 25 5 21 25 5 21 25 7 22 26 7 22 26 7 22 26 6 8 27 6 8 27 6 8 27 9 10 9 10 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">61.1776 -43.8365 -168.1192 27.8491 131.1994 -99.6341 -147.9226 107.5085 -24.2465 -134.3321 -33.0127 102.561 -135.8415 119.3047 -12.1075 58.5997 156.8299 -74.8034 -177.4137 -46.7206 67.6054 53.1888 176.1259 -69.3423 92.2107 -141.8323 -24.9363 121.5799 -121.0501 0.7041 -44.3922 78.0601 -164.1821 -54.7723 -175.431 64.5516 -12.0167 166.4938 -58.275 -173.6832 63.3101 177.3121 61.9038 -61.1028 54.9579 -60.4504 176.543 59.4424 -62.8318 177.9965 -177.5809 60.145 -59.0268 -54.369 -176.6432 64.1851 48.9327 -73.6189 166.7341 167.9257 45.3741 -74.2729 -67.1214 170.327 50.68 -42.5826 76.3251 -163.2468 76.7828 -164.3094 -43.8814 -162.4993 -43.5916 76.8364 151.5715 -30.0232 -86.3867 92.0186 34.5124</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-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 =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="4.5131"
                                 y3="0.0627"
                                 z3="-0.0758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-3.9604"
                                 y3="1.2579"
                                 z3="0.0181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.0246"
                                 y3="-0.4268"
                                 z3="-1.9105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.6102"
                                 y3="-2.5334"
                                 z3="-1.1852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.7334"
                                 y3="2.0580"
                                 z3="-0.6628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.9601"
                                 y3="0.3943"
                                 z3="-0.3844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.5573"
                                 y3="-2.7759"
                                 z3="1.4963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="2.3784" y3="1.5803" z3="1.5617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.7091"
                                 y3="0.3514"
                                 z3="0.4908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.5076"
                                 y3="-1.6958"
                                 z3="-0.1479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.4783"
                                 y3="-1.2727"
                                 z3="0.8355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.9761"
                                 y3="1.2157"
                                 z3="0.9602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="5.3766"
                                 y3="-0.0412"
                                 z3="-1.2996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-3.4523"
                                 y3="2.7725"
                                 z3="0.2722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-3.9260"
                                 y3="1.1247"
                                 z3="-1.5929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-5.2763"
                                 y3="0.9196"
                                 z3="0.6551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.0724"
                                 y3="-0.2451"
                                 z3="-0.8568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.2239"
                                 y3="-1.5964"
                                 z3="-0.1790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.6382"
                                 y3="0.8363"
                                 z3="0.0859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.3168"
                                 y3="-1.5109"
                                 z3="0.9000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.0194"
                                 y3="0.5232"
                                 z3="0.6757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.6311"
                                 y3="-0.9983"
                                 z3="0.3434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.8281"
                                 y3="0.1236"
                                 z3="-1.3611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.6871"
                                 y3="-2.0159"
                                 z3="0.2622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.0598"
                                 y3="1.0425"
                                 z3="0.9036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.9936"
                                 y3="-0.8518"
                                 z3="1.7130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.9831"
                                 y3="-0.4077"
                                 z3="1.2500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.1725"
                                 y3="0.4408"
                                 z3="-2.3245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.1016"
                                 y3="-2.5609"
                                 z3="-1.8473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.1618"
                                 y3="2.2839"
                                 z3="-0.9682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.1595"
                                 y3="-2.6382"
                                 z3="2.2476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.0032"
                                 y3="1.2116"
                                 z3="2.2089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.3576"
                                 y3="-2.1424"
                                 z3="0.3984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.9287"
                                 y3="1.3048"
                                 z3="1.1761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.0787"
                                 y3="3.5134"
                                 z3="0.1283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.2814"
                                 y3="0.3110"
                                 z3="-2.0098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 14 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.0033219999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O14P2/c7-1(3(9)5(11)19-21(13,14)15)2(8)4(10)6(12)20-22(16,17)18/h1-5,7-11,13-14,16-17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,22,3,4,5,7,8,10,11,12,13,14,15,16,6,9,1,2/E:(13,14)(16,17)/CRV:6.3,12.1,15.1,18.1,21.4,22.4/rA:36P4P4OOOOOOOO1OOO1OOO1CCCCCC3HHHHHHHHHHHHHH/rB:;;;;s1;;;s2;;s1;s1;s1;s2;s2;s2;s3;s4s17;s5s17;s7s18;s6s8s19;s9s10s20;s17;s18;s19;s20;s21;s3;s4;s5;s7;s8;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 8.557892 0.000000 3.971822 5.604278 0.000000 5.849676 5.200551 2.763403 0.000000 4.314154 4.809942 2.795672 4.812392 0.000000 1.617715 6.985781 2.597950 4.686123 2.793492 0.000000 6.883234 4.922551 4.877578 2.854163 5.768501 5.830446 0.000000 3.088925 6.532000 4.232895 5.779249 2.807601 2.352079 5.871157 0.000000 7.250142 1.615840 4.506923 3.941628 4.011743 5.736518 3.481046 5.342254 0.000000 8.211525 2.992813 5.025729 3.189434 5.687022 6.801146 2.770141 6.949860 2.288355 0.000000 1.617087 8.847810 4.492673 5.618312 5.230941 2.563587 6.254977 3.616152 7.376668 8.057338 0.000000 1.617737 8.986121 5.152968 7.061532 4.619968 2.558692 7.674998 2.691241 7.747880 9.037582 2.540766 0.000000 1.501371 9.518590 4.411552 6.485825 5.135315 2.620443 7.960817 4.450337 8.290851 9.110056 2.623392 2.616657 0.000000 8.420910 1.617636 5.919657 6.193070 4.347967 6.870650 5.989507 6.089435 2.542018 4.488346 8.920503 8.598540 9.398773 0.000000 8.639898 1.616863 5.197736 4.954033 4.842122 7.029390 5.510769 7.064314 2.533899 3.196608 9.070662 9.261425 9.379963 2.533423 0.000000 9.853976 1.500603 6.935159 6.089532 6.256941 8.318340 5.309925 7.736464 2.634457 3.257825 9.999547 10.261212 10.873282 2.628084 2.630376 0.000000 4.519349 4.391803 1.431776 2.410416 2.403919 2.995130 3.820726 3.807737 3.147790 3.927273 4.830300 5.429705 5.326555 4.775360 4.290151 5.678993 0.000000 5.020202 4.706093 2.434093 1.428158 3.808559 3.760709 2.444546 4.460205 3.227813 3.285351 4.821273 6.020439 5.919459 5.451003 4.807187 5.705500 1.540525 0.000000 3.954675 4.618383 2.393813 3.811702 1.436024 2.409931 4.456168 2.399962 3.406389 4.863522 4.444789 4.441365 5.014185 4.529434 4.871700 5.942410 1.542154 2.594498 0.000000 6.116873 3.928438 3.815277 2.427519 4.402580 4.855033 1.419027 4.862907 2.360954 2.435547 5.800352 6.858466 7.197212 4.827215 4.468653 4.652413 2.572639 1.538175 3.161350 0.000000 2.644873 6.060547 2.929259 4.440782 2.408524 1.423146 4.934595 1.425250 4.735231 6.012488 3.049095 3.050012 3.935880 5.929727 6.391880 7.306490 2.594157 3.202438 1.534148 3.913835 0.000000 7.234711 2.638806 4.332530 2.962632 4.655456 5.807800 2.375308 5.764419 1.359964 1.223166 7.131692 7.946806 8.230355 3.859841 3.151690 3.282161 3.052327 2.534805 3.757710 1.516558 4.904338 0.000000 5.494008 3.605570 2.009298 2.671717 2.582210 3.921439 4.135646 4.576721 2.649450 3.458582 5.910380 6.345853 6.207193 4.070721 3.263881 4.948248 1.095974 2.172744 2.179859 2.832489 3.523704 2.723011 0.000000 4.367276 5.690045 2.712890 2.011408 4.177850 3.375453 2.671691 4.181130 4.146148 4.226837 3.905665 5.415345 5.322600 6.329574 5.880940 6.658353 2.183060 1.095700 2.858062 2.162736 2.897073 3.471679 3.083568 0.000000 4.778143 4.005644 3.354687 4.177689 2.028304 3.346476 4.144150 2.582081 2.768901 4.526728 5.095011 5.039195 5.965144 3.860132 4.602909 5.223861 2.185040 2.857052 1.094694 2.846035 2.155153 3.330206 2.561938 3.212953 0.000000 5.861728 4.015647 4.169353 3.372586 4.134476 4.645815 2.016650 4.160335 2.425779 3.239673 5.557774 6.362278 7.093115 4.610495 4.840919 4.753791 2.847510 2.174059 2.856555 1.095372 3.470560 2.139783 3.229379 2.506931 2.261743 0.000000 2.894809 6.294203 3.302703 4.144153 3.361582 2.066155 4.266552 2.050747 4.813456 5.810431 2.673211 3.417230 4.260355 6.372859 6.734077 7.403683 2.848828 2.885463 2.170581 3.496983 1.094401 4.739364 3.873367 2.289470 2.529133 3.045051 0.000000 4.044653 5.701060 0.972625 3.649916 2.359956 2.638497 5.691878 4.225542 4.795907 5.586232 4.883646 5.084987 4.353987 5.793829 5.195927 7.119992 1.958270 3.271588 2.500385 4.516984 3.118530 4.863751 2.243024 3.600278 3.507312 4.760694 3.762190 0.000000 5.429809 5.879013 2.326006 0.972518 4.810036 4.363978 3.738694 5.827061 4.674210 4.081995 5.292672 6.775361 5.871498 6.750381 5.465339 6.877332 2.518903 1.954338 3.945399 3.265274 4.422122 3.835171 2.882234 2.256064 4.536297 4.098319 4.215398 3.222538 0.000000 5.252123 4.056455 3.105377 4.842988 0.972462 3.695629 5.798513 3.653500 3.514538 5.263581 6.118273 5.590867 6.015795 3.550312 3.987881 5.536653 2.542263 3.960230 1.961294 4.384598 3.249632 4.311679 2.294607 4.552230 2.248358 4.208722 4.094596 2.648948 4.930952 0.000000 7.564168 4.836683 5.684943 3.767682 6.236473 6.506442 0.972655 6.233678 3.510857 2.905841 6.922355 8.211378 8.724668 5.903322 5.659450 4.990836 4.510610 3.274184 4.957038 1.948583 5.470697 2.556884 4.735280 3.525933 4.445518 2.199169 4.809519 6.441006 4.678328 6.209609 0.000000 2.969785 7.300238 4.854757 6.213019 3.757000 2.719383 6.099682 0.972205 6.026789 7.509860 3.199046 2.334867 4.417251 6.918143 7.904116 8.429097 4.484426 4.899092 3.200188 5.271397 1.947424 6.333173 5.348598 4.423880 3.333822 4.525257 2.140613 4.949476 6.253303 4.610967 6.440181 0.000000 2.260865 8.994209 4.402635 5.228739 5.648392 3.000105 6.049194 4.373671 7.494386 7.896788 0.980818 3.460491 2.887318 9.228581 9.124541 10.112061 4.851620 4.649908 4.775379 5.731423 3.556613 7.081943 5.926389 3.675204 5.469208 5.659431 3.061480 4.922598 4.830305 6.471839 6.792492 4.044951 0.000000 2.261413 9.956780 6.047788 7.941331 5.562374 3.475163 8.531989 3.581790 8.717236 9.990012 2.977108 0.980815 2.871519 9.538047 10.237915 11.223718 6.389923 6.935975 5.421939 7.778282 4.017950 8.903249 7.313478 6.271892 6.000432 7.270311 4.301846 5.968428 7.618378 6.530762 9.061696 3.103854 3.867345 0.000000 9.261102 2.261287 6.762067 7.093628 5.089237 7.715980 6.912610 6.890983 3.464889 5.247686 9.830012 9.378747 10.201803 0.980825 2.948175 2.905093 5.685805 6.408118 5.423819 5.785085 6.813792 4.743127 4.927013 7.300955 4.781003 5.575310 7.306070 6.559893 7.633808 4.249246 6.783579 7.731784 10.160324 10.301643 0.000000 9.008065 2.260982 5.357970 4.716809 5.478562 7.422142 5.407625 7.662876 2.954109 2.844764 9.345383 9.764256 9.690479 3.457443 0.980929 2.908937 4.538087 4.842862 5.373115 4.535979 6.852519 3.158371 3.518695 5.938219 5.181206 5.101076 7.098365 5.464514 5.242605 4.684909 5.596936 8.466044 9.297899 10.741682 3.855895 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4620833 0.1149879 0.1046428</array>
                  </module>
               </module>
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                             rows="264">0.74216 1.22746 0.95196 1.02928 1.03238 0.10120 1.83259 1.83031 1.83284 0.16447 0.16570 0.16470 0.59589 0.56527 0.59669 0.27658 0.27545 0.19799 0.74215 1.22748 0.95166 1.02952 1.03895 0.09068 1.83287 1.83133 1.83137 0.16491 0.16502 0.16528 0.59194 0.58143 0.57938 0.22078 0.29432 0.25951 1.13223 0.85956 0.93512 0.91357 1.21359 1.13370 1.13090 0.39625 0.36121 0.35542 1.13227 0.85950 0.94140 0.91322 1.18580 1.21329 1.06941 0.39428 0.43353 0.27557 1.13230 0.85945 0.94408 0.91896 1.11494 1.10789 1.23607 0.31970 0.34756 0.42316 1.13227 0.85941 0.92894 0.94528 1.00794 1.31025 1.16240 0.23822 0.51110 0.37921 1.13230 0.85945 0.94600 0.91595 1.24190 1.08381 1.13574 0.41132 0.34039 0.32055 1.13233 0.85940 0.94963 0.90930 1.21883 1.13358 1.10417 0.39462 0.35855 0.30596 1.13215 0.85950 0.92271 0.91930 1.20354 1.06047 1.25786 0.43069 0.23831 0.49347 1.13255 0.85907 0.98492 0.83967 1.14250 1.22647 1.00813 0.27681 0.35229 0.31076 1.13215 0.85970 0.92131 0.93342 1.30654 1.01353 1.19573 0.56390 0.26982 0.49988 1.13218 0.85965 0.92529 0.93235 1.09132 1.19273 1.22607 0.36052 0.48063 0.49506 1.13259 0.85911 0.96177 0.97700 1.11061 1.20161 1.06798 0.42071 0.48928 0.36821 1.13215 0.85971 0.92431 0.92969 1.19981 1.00591 1.30689 0.48026 0.28047 0.55855 1.13216 0.85968 0.92363 0.93494 1.28714 1.15994 1.06602 0.52937 0.44382 0.34632 1.13259 0.85910 0.96158 0.98689 1.03132 1.18474 1.16163 0.34162 0.46141 0.44310 1.17437 0.81400 0.74004 0.58148 0.85805 0.90020 0.82001 0.02092 0.17010 0.13043 1.17436 0.81399 0.74308 0.56732 0.91245 0.84090 0.82582 0.18621 0.07856 -0.01517 1.17435 0.81397 0.74097 0.56859 0.91494 0.78113 0.88705 0.16202 0.03412 0.06306 1.17431 0.81399 0.74217 0.57951 0.88381 0.79949 0.91971 0.08126 0.03679 0.16439 1.17447 0.81402 0.76159 0.51896 0.83668 0.88402 0.79521 0.07103 0.11572 0.11952 1.17459 0.81385 0.81150 0.22129 0.91485 0.78003 0.76852 0.07486 0.08229 0.15178 0.52291 0.20965 0.51996 0.24115 0.51908 0.23410 0.51861 0.23395 0.52315 0.24033 0.48186 0.13816 0.48731 0.14242 0.49590 0.14989 0.49666 0.14796 0.49431 0.13209 0.46263 0.11791 0.46188 0.11595 0.45816 0.10766 0.45855 0.10946</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2645 1.0055 2.9890</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1647</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-154.5676 -146.9569 -135.7868</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.3182 24.3386 -5.1263</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.7971 -1.1865 9.9836 -21.3182 24.3386 -5.1263</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">113.1484 26.3052 13.0667 -20.8545 40.7471 68.7322 -39.5221 -21.5540 -5.8207 27.3012</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9670.9536 -1782.9591 -771.3737 150.0820 940.8811 -298.0609 -5.9549 28.1944 -11.9146 -1548.7304 -1713.1473 -430.9519 37.0278 -60.0687 143.2861</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="P"
                                 id="a1"
                                 x3="4.1997"
                                 y3="0.050802"
                                 z3="-0.154132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-3.582619"
                                 y3="1.399769"
                                 z3="-0.068773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.146838"
                                 y3="-0.554447"
                                 z3="-1.738736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.355954"
                                 y3="-2.710688"
                                 z3="-0.765427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.417945"
                                 y3="2.044682"
                                 z3="-1.008323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.941964"
                                 y3="1.255573"
                                 z3="-0.131499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.295903"
                                 y3="-2.970526"
                                 z3="1.699747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.724567"
                                 y3="2.21183"
                                 z3="1.670186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.424296"
                                 y3="0.345678"
                                 z3="0.776003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.352585"
                                 y3="-1.691975"
                                 z3="0.086924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.342017"
                                 y3="-1.336168"
                                 z3="-0.621428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.413179"
                                 y3="-0.201783"
                                 z3="1.544317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="5.49815"
                                 y3="0.471247"
                                 z3="-0.946475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-2.4143"
                                 y3="2.556525"
                                 z3="-0.58276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-3.854109"
                                 y3="0.594331"
                                 z3="-1.545833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-4.787758"
                                 y3="1.960251"
                                 z3="0.778553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.128581"
                                 y3="-0.306575"
                                 z3="-0.677995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.022177"
                                 y3="-1.608681"
                                 z3="0.13136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.454411"
                                 y3="1.025462"
                                 z3="0.043623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.109275"
                                 y3="-1.629277"
                                 z3="1.212241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.795665"
                                 y3="1.079696"
                                 z3="0.797538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.42575"
                                 y3="-1.070715"
                                 z3="0.63047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.828848"
                                 y3="-0.149823"
                                 z3="-1.211568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.978155"
                                 y3="-1.848482"
                                 z3="0.63934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.325088"
                                 y3="1.217164"
                                 z3="0.801629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.823918"
                                 y3="-1.008213"
                                 z3="2.075948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.952008"
                                 y3="0.141572"
                                 z3="1.375248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.238653"
                                 y3="0.309533"
                                 z3="-2.230028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.272476"
                                 y3="-2.742735"
                                 z3="-1.529878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.511137"
                                 y3="2.409522"
                                 z3="-1.025372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.29582"
                                 y3="-3.575877"
                                 z3="0.907624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.599443"
                                 y3="2.326743"
                                 z3="2.122253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.508016"
                                 y3="-1.111155"
                                 z3="-1.199049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.33653"
                                 y3="-0.432936"
                                 z3="1.815596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.702501"
                                 y3="3.497522"
                                 z3="-0.46067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.210116"
                                 y3="-0.333043"
                                 z3="-1.433453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 14 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.0033219999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O14P2/c7-1(3(9)5(11)19-21(13,14)15)2(8)4(10)6(12)20-22(16,17)18/h1-5,7-11,13-14,16-17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,22,3,4,5,7,8,10,11,12,13,14,15,16,6,9,1,2/E:(13,14)(16,17)/CRV:6.3,12.1,15.1,18.1,21.4,22.4/rA:36P4P4OOOOOOOO1OOO1OOO1CCCCCC3HHHHHHHHHHHHHH/rB:;;;;s1;;;s2;;s1;s1;s1;s2;s2;s2;s3;s4s17;s5s17;s7s18;s6s8s19;s9s10s20;s17;s18;s19;s20;s21;s3;s4;s5;s7;s8;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.898828 0.000000 3.492458 5.382890 0.000000 5.362229 5.271864 2.802694 0.000000 4.359687 4.159709 2.796473 4.824051 0.000000 1.741805 6.526478 3.013612 5.197053 2.786070 0.000000 6.539644 5.239867 4.860821 2.651056 5.951741 6.258824 0.000000 3.758252 5.643549 4.427957 5.872986 2.984897 2.375405 5.998410 0.000000 6.695478 1.779457 4.459499 3.999427 3.761484 5.517990 3.622676 4.636287 0.000000 7.754508 3.104197 4.987165 3.277816 5.420246 6.953927 2.909610 6.597264 2.342772 0.000000 1.696370 7.466014 2.584236 3.947788 4.486651 2.667807 5.437764 4.522823 6.166991 6.741369 0.000000 1.730347 8.312629 4.644544 5.862947 5.246377 2.663966 6.346944 3.615246 6.902252 8.040632 2.669207 0.000000 1.578148 9.170216 4.540224 6.665435 5.318647 2.795252 8.062719 4.910852 8.108504 9.169675 2.832192 2.798959 0.000000 7.085716 1.722567 4.867867 5.658064 2.909415 5.530432 6.083497 4.724913 2.595030 4.402114 6.949082 7.664671 8.190698 0.000000 8.191221 1.704155 5.134820 4.875375 4.543444 6.973106 5.457693 6.639331 2.738086 2.853877 7.507702 8.861765 9.372253 2.617397 0.000000 9.235275 1.576218 6.919529 6.621362 5.504489 7.814946 6.111809 6.577894 2.862308 3.984574 8.883669 9.482512 10.535310 2.800361 2.853105 0.000000 4.120214 4.129862 1.491127 2.454013 2.391916 3.264061 3.844404 3.795194 3.009439 3.823996 3.374824 4.827777 5.432252 3.830490 4.174517 5.606284 0.000000 4.504119 4.699508 2.423537 1.470248 3.847411 4.098561 2.460039 4.456728 3.196923 3.376082 3.415009 4.822521 5.956014 4.878046 4.763595 6.024252 1.536833 0.000000 3.875083 4.055902 2.480398 3.907694 1.465173 2.504305 4.666289 2.380435 3.047201 4.677559 3.789177 4.407954 5.169792 3.311496 4.612547 5.375340 1.549588 2.670811 0.000000 5.733661 4.115039 3.866986 2.376576 4.556455 5.151751 1.439249 4.795256 2.412474 2.510520 4.823097 5.713625 7.261565 4.737727 4.481687 5.157910 2.618172 1.564901 3.295212 0.000000 2.782748 5.457003 3.086112 4.630263 2.467883 1.485949 5.174560 1.431187 4.283377 5.889959 3.200167 3.008529 4.137654 4.670123 6.135709 6.642078 2.622617 3.288834 1.539575 3.993644 0.000000 6.765352 2.816128 4.317760 2.986987 4.525256 5.899539 2.455441 5.392703 1.423851 1.241141 5.908032 6.954215 8.225119 3.824778 3.090126 3.845487 2.969948 2.555556 3.610217 1.543877 4.740519 0.000000 5.142442 3.360130 2.084457 2.642102 2.532124 4.166618 4.080472 4.516839 2.596423 3.230103 4.376276 5.922537 6.362931 3.198965 3.133322 4.907745 1.107222 2.157768 2.145589 2.853467 3.526513 2.606001 0.000000 3.822987 5.643865 2.712605 2.120523 4.264429 3.753118 2.748596 4.255104 4.050887 4.368635 2.727608 3.915353 5.322246 5.692659 5.838929 6.911699 2.198778 1.108802 2.981399 2.175691 3.044270 3.491642 3.094602 0.000000 4.769443 3.376752 3.429086 4.229024 2.124338 3.397916 4.391565 2.438203 2.273064 4.259065 4.689590 5.001616 6.125549 2.841695 4.283981 4.524173 2.171840 2.924937 1.104056 2.980903 2.125207 3.110702 2.485034 3.335111 0.000000 5.597456 4.243658 4.317592 3.345268 4.513881 4.917257 2.053038 4.126512 2.466594 3.289058 4.973772 5.325425 7.161870 4.722859 4.986732 5.119281 2.997291 2.204056 3.146474 1.101425 3.585515 2.158513 3.397737 2.453031 2.612475 0.000000 2.720177 5.856650 3.290841 4.247889 3.414174 2.119268 4.509920 2.103494 4.421854 5.758505 2.846499 2.490751 4.251376 5.360078 6.515267 7.006289 2.782360 2.887021 2.190270 3.540330 1.112775 4.603162 3.809158 2.334580 2.582848 3.085248 0.000000 3.625477 5.394840 0.998128 3.716123 2.275273 2.863579 5.711908 4.366522 4.738642 5.518494 3.117702 4.958300 4.451625 4.594185 5.146403 6.934988 2.005158 3.276509 2.509399 4.595756 3.173259 4.849266 2.350070 3.599745 3.529877 4.952988 3.679008 0.000000 5.011947 5.844392 2.365742 0.990120 4.817939 5.006805 3.597523 6.074264 4.704036 4.105997 3.496540 5.749132 6.162605 6.016473 5.307068 7.283742 2.584818 2.026928 4.087580 3.266228 4.727362 3.839684 2.835036 2.450138 4.633984 4.148810 4.424907 3.277201 0.000000 5.339907 3.371747 3.470286 5.129153 0.998295 3.748936 6.081697 3.507633 3.341344 5.112074 5.388892 6.137679 6.314639 1.959475 3.839435 4.663204 2.811956 4.215259 1.997662 4.655811 3.226883 4.303440 2.585702 4.808311 2.189581 4.625681 4.119910 2.987125 5.235869 0.000000 6.669398 5.562361 4.700941 2.104994 6.180496 6.510107 0.996950 6.572807 4.082815 2.907391 5.372507 6.662023 8.122494 6.409259 5.473110 6.546679 3.902748 2.491899 4.998212 1.979101 5.589612 2.762136 4.055476 2.868245 4.891503 2.860170 4.958476 5.600431 3.015807 6.338549 0.000000 3.594810 6.624029 5.031754 6.515273 3.826094 2.518754 6.588876 0.991452 5.565515 7.464536 4.636391 3.164979 4.611123 5.701536 7.622627 7.517352 4.569564 5.108181 3.258097 5.498437 1.988983 6.246655 5.385250 4.718062 3.395304 4.779485 2.398366 4.986305 6.667266 4.426071 7.175606 0.000000 2.302996 6.684167 1.566522 3.308906 3.789997 2.632370 5.131284 4.459656 5.509164 6.028078 1.039151 3.461597 3.392445 6.169350 6.595876 8.159213 2.565260 2.863025 3.213512 4.378078 3.048546 5.262207 3.472603 2.502759 4.177351 4.673113 2.916414 2.166231 2.787318 4.641187 4.998209 4.781061 0.000000 2.325127 9.298434 5.495594 6.652383 6.189151 3.517980 7.102249 4.479086 7.868762 8.948419 3.276125 0.989748 2.910791 8.646638 9.839834 10.454856 5.775526 5.697488 5.394618 6.583591 3.982741 7.878088 6.874282 4.731044 5.983718 6.192726 3.461063 5.806112 6.493997 7.095483 7.395306 3.898912 4.189099 0.000000 7.721025 2.308410 5.733177 6.643872 3.485377 6.082325 6.962870 5.078630 3.397186 5.258645 7.741227 8.266664 8.754714 0.991686 3.306403 2.871788 4.746937 5.817876 4.041223 5.623261 5.259512 4.704887 4.168639 6.583085 3.527822 5.501377 6.024736 5.369041 6.995320 2.510918 7.340569 6.012722 6.995327 9.233413 0.000000 8.515223 2.293195 5.370212 4.577557 5.220466 7.441172 5.026520 7.164456 2.920875 2.212149 7.661616 9.123901 9.753689 3.506884 0.999696 3.238185 4.404056 4.689158 5.077903 4.277282 6.560683 2.826288 3.393491 5.788885 4.742593 4.923219 6.788655 5.544053 5.090142 4.622839 4.948711 8.129428 6.767105 10.084878 4.229945 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4063770 0.1371338 0.1194468</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= 243 244 244 246 247 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 14196 NPrTT= 71378 LenC2= 11894 LenP2D= 36417.</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= 264 RedAO= T EigKep= 1.99D-03 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 249 249 249 249 249 MxSgAt= 36 MxSgA2= 36.</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">-1969.91243714944</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.17253147586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260094326421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.27557817545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103046699584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1968.73595784943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.539620326022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.84688041359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.110922564162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.90967564893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062795235343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.93231849569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022642846754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.93406782983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001749334149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.93423530698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167477143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.93425094128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015634307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.93410088448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000150056803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.93409763652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003247961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.93410189112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004254602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.93410186631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.93410193559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.93410193794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.93410193825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.93410193836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</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">-1970.93410194</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.966052157280e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.674477886009e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.228235237710e+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=621353248.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230878 IEndB=      230878 NGot=   939524096 MDV=   327475529</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475529 LenY=   327405392</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=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.04081319e-01 3.95609678e-01 1.17595731e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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">0.006483449 0.009715155 -0.017307322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027775691 0.019264223 -0.010851305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002688566 -0.036475897 -0.011920368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026548507 -0.012894302 -0.002957191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021328861 0.012156669 -0.013653582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027574302 0.010990482 -0.019816402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013824937 -0.029173960 -0.005932699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017626475 0.010646278 0.000872882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058337634 0.011127364 0.026764804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022329935 -0.007685393 -0.012655655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005373195 -0.046844460 0.043032503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009495806 0.030004883 0.043513816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045255969 -0.007948967 -0.069244319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031124148 0.034024151 0.004382362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008874303 0.001804711 -0.055013744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.073704818 -0.019531992 0.039287732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006230033 0.007291829 0.014798518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008750759 -0.000083480 -0.006264145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009580780 -0.001051284 0.005557650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002900719 0.008276243 0.003662549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028323249 0.010363097 0.011415020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018442169 -0.028015461 -0.000191834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015856612 0.005477489 0.007031903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009071960 0.004622177 0.014037157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002165403 -0.006859999 0.012226544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005542135 0.016180867 -0.002257001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001420382 -0.013553715 0.001955385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009417124 0.013836867 -0.004953688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010782914 0.000765845 -0.014096753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015677467 0.009496974 -0.003651012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010458505 -0.003840336 0.012746619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014944680 0.002342666 0.012928290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001959225 -0.004010003 -0.000419267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004336968 0.001675477 -0.000327116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001993671 0.001935789 0.000592362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003383368 -0.004029986 -0.003292694</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073704818</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020395490</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05135290333</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05138288931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029985986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05138146420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001425118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05138347265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002008452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05138347925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05138352431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05138352839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05138352851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05138352854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05138352850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-1971.05138353</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.963528279644e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.719916500027e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.252192070830e+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=621353248.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230878 IEndB=      230878 NGot=   939524096 MDV=   327475529</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475529 LenY=   327405392</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=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-76.586487 -76.537376 -18.869596 -18.863003 -18.848803 -18.832803 -18.829888 -18.814348 -18.810831 -18.810442 -18.806177 -18.795266 -18.794247 -18.791921 -18.785182 -18.764221 -10.095334 -10.039262 -10.018348 -10.009857 -10.006106 -9.990411 -6.554281 -6.505947 -4.770714 -4.770532 -4.770217 -4.722581 -4.722046 -4.721727 -1.074404 -1.035938 -1.015312 -1.000542 -0.996486 -0.988566 -0.983886 -0.982792 -0.959771 -0.952340 -0.945175 -0.944008 -0.927350 -0.897140 -0.768677 -0.724012 -0.686992 -0.660172 -0.627059 -0.603091 -0.583714 -0.568552 -0.547293 -0.537888 -0.525906 -0.519141 -0.513682 -0.497234 -0.491950 -0.478589 -0.473351 -0.464500 -0.459487 -0.452122 -0.438939 -0.433019 -0.427199 -0.412963 -0.408510 -0.401352 -0.391307 -0.383893 -0.374903 -0.359949 -0.357048 -0.351098 -0.342554 -0.341411 -0.337460 -0.334146 -0.327980 -0.320665 -0.315587 -0.308358 -0.301020 -0.300553 -0.298037 -0.294149 -0.287536 -0.282830 -0.272525 -0.264746 -0.259714 -0.256280 -0.252023 -0.248762 -0.125699 -0.114106 -0.073465 -0.056838 -0.041494 -0.018714 -0.011050 0.008934 0.014906 0.019286 0.031209 0.034617 0.044993 0.053882 0.055806 0.060593 0.067935 0.072193 0.077506 0.087784 0.092906 0.097585 0.103353 0.114516 0.127129 0.138804 0.147996 0.155846 0.160850 0.179804 0.188277 0.205115 0.207962 0.212807 0.222029 0.236359 0.277268 0.294214 0.305722 0.314889 0.323019 0.333178 0.343651 0.355000 0.361159 0.368197 0.375457 0.377403 0.388845 0.393803 0.398106 0.404927 0.420476 0.431095 0.437433 0.451320 0.455773 0.467294 0.479627 0.484535 0.508458 0.522943 0.547340 0.561573 0.572835 0.577280 0.583069 0.590974 0.604469 0.610774 0.622237 0.627966 0.638439 0.649065 0.653516 0.665332 0.682383 0.685392 0.699221 0.708608 0.714328 0.718050 0.740899 0.750368 0.757361 0.761092 0.769588 0.776470 0.792316 0.802889 0.807594 0.810775 0.822926 0.832325 0.837239 0.848146 0.854669 0.857541 0.867658 0.876491 0.890632 0.904180 0.915458 0.935241 0.939866 0.972675 0.983645 0.994868 1.008174 1.016549 1.044269 1.051421 1.066659 1.081144 1.106473 1.113337 1.141567 1.164477 1.175303 1.222869 1.239297 1.252351 1.284925 1.347184 1.393128 1.411203 1.429077 1.494453 1.534402 1.544722 1.637870 1.649594 1.684401 1.724637 1.729228 1.742176 1.760772 1.817816 4.533133 4.561412 4.574552 4.587932 4.642035 4.689159 6.090666 6.143282 22.321040 22.409988 22.496165 22.566761 22.592815 22.612531 41.325857 41.360997 41.381039 41.418667 41.426659 41.451441 41.468724 41.475151 41.482468 41.490990 41.499448 41.505190 41.537090 41.557928 166.429308 166.487215</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="264">106.133873 106.133693 29.115558 29.118251 29.117032 29.116330 29.117837 29.118079 29.118182 29.116959 29.118134 29.117541 29.117044 29.116653 29.117897 29.118629 15.956733 15.961269 15.957774 15.958586 15.957721 15.957422 15.611379 15.610247 14.680239 14.678308 14.674761 14.678529 14.677900 14.673653 2.475403 2.618728 2.356868 2.440354 2.753770 2.800644 2.558775 2.537013 2.662418 2.628520 2.764005 2.875564 2.831139 2.874302 1.759034 1.890390 2.016741 2.082970 1.921568 2.151549 1.998677 1.813966 1.550101 1.890601 1.733525 1.568887 1.751221 1.877163 1.795454 2.208681 2.086502 1.849965 2.129071 1.813986 1.816563 1.837951 1.921924 2.159839 1.890766 2.088630 2.296532 1.956889 2.396497 2.268098 2.259556 2.268117 2.348961 2.244411 2.348888 2.230640 2.322557 2.274739 2.206919 2.271598 2.405159 2.368955 2.424922 2.347758 2.342466 2.387639 2.291641 2.266791 2.386471 2.356350 2.391934 2.370210 3.284528 2.534326 3.303745 2.679306 2.722444 2.196207 2.763182 1.915124 2.328858 1.899355 1.813361 1.939100 1.985174 2.336292 2.316308 2.163229 1.782048 2.013453 1.886640 2.004628 2.277788 1.961401 2.436056 1.889120 2.204079 1.896809 2.187628 2.562568 2.159450 2.288242 2.190622 2.260062 2.005238 2.359557 2.271612 2.717017 1.989249 1.863611 1.880144 1.902068 2.207908 1.999494 2.145277 2.146363 2.329448 2.046159 2.213283 2.153940 2.350163 2.439111 2.313960 2.150638 2.606039 2.618587 2.837291 2.422068 2.357566 2.118704 2.230348 2.410377 2.125033 2.215569 2.467838 2.538928 2.540163 2.455400 2.626603 2.504559 2.576110 2.486195 2.457137 2.523185 2.497024 2.484761 2.496767 2.556920 2.549957 2.625033 2.647689 2.616065 2.582975 2.690507 2.735911 2.645322 2.691128 2.977462 2.829680 2.774808 3.041171 2.769961 2.778906 2.990172 2.914361 2.775418 2.724841 2.865620 2.977866 2.864341 3.023186 2.883129 2.930033 2.881492 3.003527 2.842185 2.979680 2.958721 2.776893 2.879820 2.956171 2.946108 3.090970 2.789722 3.015687 3.157757 3.040091 3.090030 3.022796 2.913916 2.984719 3.309440 3.383104 3.375257 3.152186 4.358538 4.452079 3.753425 4.516124 4.938037 4.809446 4.821481 5.064074 4.892433 4.979166 5.082592 5.042389 5.159283 5.041606 5.252459 11.455304 11.471026 11.462833 11.460701 11.508128 11.527531 25.380056 25.392791 57.411989 57.410188 57.404803 57.393852 57.382132 57.381882 105.857379 105.854628 105.857174 105.850434 105.850482 105.850297 105.848969 105.845083 105.849551 105.846096 105.845419 105.845009 105.841933 105.843717 431.341660 431.352364</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.963528279644D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19300.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 12:45:38 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">P P O O O O O O O O O O O O O O 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="36">1.417071 1.401403 -0.431544 -0.418265 -0.404107 -0.475018 -0.387423 -0.366365 -0.518019 -0.133178 -0.695978 -0.695789 -0.588868 -0.677758 -0.683025 -0.563965 -0.209596 -0.127519 -0.140202 -0.195431 -0.091214 0.206440 0.267436 0.238892 0.246819 0.247447 0.236518 0.379985 0.370273 0.354204 0.355375 0.373600 0.419463 0.422166 0.434181 0.431992</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="91">-18.83280 -18.82989 -18.81435 -18.81083 -18.81044 -18.80618 -18.79527 -18.79425 -18.79192 -18.78518 -18.76422 -10.09533 -10.03926 -10.01835 -10.00986 -10.00611 -9.99041 -6.55428 -6.50595 -4.77071 -4.77053 -4.77022 -4.72258 -4.72205 -4.72173 -1.07440 -1.03594 -1.01531 -1.00054 -0.99649 -0.98857 -0.98389 -0.98279 -0.95977 -0.95234 -0.94517 -0.94401 -0.92735 -0.89714 -0.76868 -0.72401 -0.68699 -0.66017 -0.62706 -0.60309 -0.58371 -0.56855 -0.54729 -0.53789 -0.52591 -0.51914 -0.51368 -0.49723 -0.49195 -0.47859 -0.47335 -0.46450 -0.45949 -0.45212 -0.43894 -0.43302 -0.42720 -0.41296 -0.40851 -0.40135 -0.39131 -0.38389 -0.37490 -0.35995 -0.35705 -0.35110 -0.34255 -0.34141 -0.33746 -0.33415 -0.32798 -0.32066 -0.31559 -0.30836 -0.30102 -0.30055 -0.29804 -0.29415 -0.28754 -0.28283 -0.27252 -0.26475 -0.25971 -0.25628 -0.25202 -0.24876</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.12570 -0.11411 -0.07346 -0.05684 -0.04149 -0.01871 -0.01105 0.00893 0.01491 0.01929 0.03121 0.03462 0.04499 0.05388 0.05581 0.06059 0.06794 0.07219 0.07751 0.08778 0.09291 0.09758 0.10335 0.11452 0.12713 0.13880 0.14800 0.15585 0.16085 0.17980 0.18828 0.20512 0.20796 0.21281 0.22203 0.23636 0.27727 0.29421 0.30572 0.31489 0.32302 0.33318 0.34365 0.35500 0.36116 0.36820 0.37546 0.37740 0.38884 0.39380 0.39811 0.40493 0.42048 0.43110 0.43743 0.45132 0.45577 0.46729 0.47963 0.48454 0.50846 0.52294 0.54734 0.56157 0.57284 0.57728 0.58307 0.59097 0.60447 0.61077 0.62224 0.62797 0.63844 0.64906 0.65352 0.66533 0.68238 0.68539 0.69922 0.70861 0.71433 0.71805 0.74090 0.75037 0.75736 0.76109 0.76959 0.77647 0.79232 0.80289 0.80759 0.81078 0.82293 0.83232 0.83724 0.84815 0.85467 0.85754 0.86766 0.87649 0.89063 0.90418 0.91546 0.93524 0.93987 0.97268 0.98365 0.99487 1.00817 1.01655 1.04427 1.05142 1.06666 1.08114 1.10647 1.11334 1.14157 1.16448 1.17530 1.22287 1.23930 1.25235 1.28493 1.34718 1.39313 1.41120 1.42908 1.49445 1.53440 1.54472 1.63787 1.64959 1.68440 1.72464 1.72923 1.74218 1.76077 1.81782 4.53313 4.56141 4.57455 4.58793 4.64203 4.68916 6.09067 6.14328 22.32104 22.40999 22.49617 22.56676 22.59282 22.61253 41.32586 41.36100 41.38104 41.41867 41.42666 41.45144 41.46872 41.47515 41.48247 41.49099 41.49945 41.50519 41.53709 41.55793 166.42931 166.48722</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">P P O O O O O O O O O O O O O O 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="36">1.349043 1.388205 -0.533242 -0.478478 -0.449952 -0.510874 -0.417780 -0.407527 -0.517807 -0.195078 -0.692009 -0.695711 -0.574398 -0.719819 -0.642848 -0.527315 -0.166505 -0.163671 -0.114579 -0.155389 -0.041002 0.245739 0.278270 0.280104 0.287345 0.286822 0.232677 0.416820 0.385094 0.401530 0.385957 0.373889 0.425632 0.408252 0.428837 0.429767</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.21686504e-01 1.69888970e-01 1.69647582e-01</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1971.0513835</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.532E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.13E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.0680315,6.2531131,6.8149184,-6.8221007,19.2058982,3.8827406</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H14O14P2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8216865 0.169889 0.1696476</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
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                        id="a1"
                        x3="4.19970032"
                        y3="0.05080202"
                        z3="-0.15413242">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005924 -0.000018923 0.000038021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000019054 -0.000019805 0.000016773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000073847 0.000035364 0.000033094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000043399 0.000009511 -0.000003483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013457 -0.000020067 0.000019025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000027325 0.000061643 0.000020479</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000041284 -0.000144020 0.000065379</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000113788 -0.000165185 0.000072579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000125259 0.000047011 0.000072401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000020532 0.000386369 -0.000022134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000024812 -0.000000561 -0.000015078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018879 -0.000000777 -0.000009211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000016663 0.000014038 0.000006608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000023474 -0.000054618 -0.000007276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009433 -0.000011536 -0.000007422</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000220 -0.000026252 0.000038381</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000012617 -0.000010072 -0.000005648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000008616 0.000037738 -0.000004819</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
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                        id="a2"
                        x3="-3.58261874"
                        y3="1.39976878"
                        z3="-0.06877295"/>
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                        id="a3"
                        x3="1.14683846"
                        y3="-0.55444702"
                        z3="-1.73873595"/>
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                        x3="-0.3559539"
                        y3="-2.71068848"
                        z3="-0.76542659"/>
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                        x3="0.41794499"
                        y3="2.04468208"
                        z3="-1.00832295"/>
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                        y3="1.25557271"
                        z3="-0.13149865"/>
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                        z3="1.69974658"/>
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                        x3="1.72456748"
                        y3="2.21183022"
                        z3="1.67018559"/>
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                        x3="-2.42429564"
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                        z3="0.77600263"/>
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                        y3="-1.69197511"
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                        x3="3.3420171"
                        y3="-1.33616805"
                        z3="-0.62142816"/>
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                        id="a12"
                        x3="4.41317884"
                        y3="-0.20178326"
                        z3="1.54431682"/>
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                        x3="5.49814957"
                        y3="0.47124679"
                        z3="-0.94647489"/>
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                        x3="-2.41429969"
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                        z3="-0.58275993"/>
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                        x3="0.02217723"
                        y3="-1.60868124"
                        z3="0.13135956"/>
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                        y3="1.02546195"
                        z3="0.04362343"/>
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                        id="a20"
                        x3="-1.10927535"
                        y3="-1.62927713"
                        z3="1.21224146"/>
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                        id="a21"
                        x3="1.79566505"
                        y3="1.07969629"
                        z3="0.7975381"/>
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                        id="a22"
                        x3="-2.42574966"
                        y3="-1.070715"
                        z3="0.6304696"/>
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                        id="a23"
                        x3="-0.82884756"
                        y3="-0.1498231"
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                        x3="0.97815499"
                        y3="-1.848482"
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                        z3="1.37524752"/>
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                        y3="0.30953309"
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                        z3="-1.02537192"/>
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                        x3="-1.29581973"
                        y3="-3.57587728"
                        z3="0.90762421"/>
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                        id="a32"
                        x3="2.5994428"
                        y3="2.3267429"
                        z3="2.12225303"/>
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                        x3="2.50801617"
                        y3="-1.11115481"
                        z3="-1.19904885"/>
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                        id="a34"
                        x3="5.33653013"
                        y3="-0.43293639"
                        z3="1.81559585"/>
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                        id="a35"
                        x3="-2.70250143"
                        y3="3.4975215"
                        z3="-0.46066983"/>
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                        id="a36"
                        x3="-4.2101163"
                        y3="-0.3330428"
                        z3="-1.43345347"/>
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                  <bond atomRefs2="a1 a6" order="S"/>
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                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.0033219999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14O14P2/c7-1(3(9)5(11)19-21(13,14)15)2(8)4(10)6(12)20-22(16,17)18/h1-5,7-11,13-14,16-17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,22,3,4,5,7,8,10,11,12,13,14,15,16,6,9,1,2/E:(13,14)(16,17)/CRV:6.3,12.1,15.1,18.1,21.4,22.4/rA:36P4P4OOOOOOOO1OOO1OOO1CCCCCC3HHHHHHHHHHHHHH/rB:;;;;s1;;;s2;;s1;s1;s1;s2;s2;s2;s3;s4s17;s5s17;s7s18;s6s8s19;s9s10s20;s17;s18;s19;s20;s21;s3;s4;s5;s7;s8;s11;s12;s14;s15;/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-KIMIK2161</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000152259</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H14O14P2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        x3="4.1997"
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                        z3="-0.15413"/>
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                        id="a2"
                        x3="-3.58262"
                        y3="1.39977"
                        z3="-0.06877"/>
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                        id="a3"
                        x3="1.14684"
                        y3="-0.55445"
                        z3="-1.73874"/>
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                        id="a4"
                        x3="-0.35595"
                        y3="-2.71069"
                        z3="-0.76543"/>
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                        id="a5"
                        x3="0.41795"
                        y3="2.04468"
                        z3="-1.00832"/>
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                        id="a6"
                        x3="2.94196"
                        y3="1.25557"
                        z3="-0.1315"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.2959"
                        y3="-2.97053"
                        z3="1.69975"/>
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                        id="a8"
                        x3="1.72457"
                        y3="2.21183"
                        z3="1.67019"/>
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                        id="a9"
                        x3="-2.4243"
                        y3="0.34568"
                        z3="0.7760"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.35259"
                        y3="-1.69198"
                        z3="0.08692"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.34202"
                        y3="-1.33617"
                        z3="-0.62143"/>
                  <atom elementType="O"
                        id="a12"
                        x3="4.41318"
                        y3="-0.20178"
                        z3="1.54432"/>
                  <atom elementType="O"
                        id="a13"
                        x3="5.49815"
                        y3="0.47125"
                        z3="-0.94648"/>
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                        id="a14"
                        x3="-2.4143"
                        y3="2.55653"
                        z3="-0.58276"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-3.85411"
                        y3="0.59433"
                        z3="-1.54583"/>
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                        id="a16"
                        x3="-4.78776"
                        y3="1.96025"
                        z3="0.77855"/>
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                        id="a17"
                        x3="0.12858"
                        y3="-0.30658"
                        z3="-0.6780"/>
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                        id="a18"
                        x3="0.02218"
                        y3="-1.60868"
                        z3="0.13136"/>
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                        id="a19"
                        x3="0.45441"
                        y3="1.02546"
                        z3="0.04362"/>
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                        id="a20"
                        x3="-1.10928"
                        y3="-1.62928"
                        z3="1.21224"/>
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                        id="a21"
                        x3="1.79567"
                        y3="1.0797"
                        z3="0.79754"/>
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                        id="a22"
                        x3="-2.42575"
                        y3="-1.07072"
                        z3="0.63047"/>
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                        id="a23"
                        x3="-0.82885"
                        y3="-0.14982"
                        z3="-1.21157"/>
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                        id="a24"
                        x3="0.97816"
                        y3="-1.84848"
                        z3="0.63934"/>
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                        id="a25"
                        x3="-0.32509"
                        y3="1.21716"
                        z3="0.80163"/>
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                        id="a26"
                        x3="-0.82392"
                        y3="-1.00821"
                        z3="2.07595"/>
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                        id="a27"
                        x3="1.95201"
                        y3="0.14157"
                        z3="1.37525"/>
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                        id="a28"
                        x3="1.23865"
                        y3="0.30953"
                        z3="-2.23003"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.27248"
                        y3="-2.74274"
                        z3="-1.52988"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.51114"
                        y3="2.40952"
                        z3="-1.02537"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.29582"
                        y3="-3.57588"
                        z3="0.90762"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.59944"
                        y3="2.32674"
                        z3="2.12225"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.50802"
                        y3="-1.11116"
                        z3="-1.19905"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.33653"
                        y3="-0.43294"
                        z3="1.8156"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.7025"
                        y3="3.49752"
                        z3="-0.46067"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.21012"
                        y3="-0.33304"
                        z3="-1.43345"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
               </bondArray>
               <formula concise="C 6 H 14 O 14 P 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.0033219999999</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/C6H14O14P2/c7-1(3(9)5(11)19-21(13,14)15)2(8)4(10)6(12)20-22(16,17)18/h1-5,7-11,13-14,16-17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,22,3,4,5,7,8,10,11,12,13,14,15,16,6,9,1,2/E:(13,14)(16,17)/CRV:6.3,12.1,15.1,18.1,21.4,22.4/rA:36P4P4OOOOOOOO1OOO1OOO1CCCCCC3HHHHHHHHHHHHHH/rB:;;;;s1;;;s2;;s1;s1;s1;s2;s2;s2;s3;s4s17;s5s17;s7s18;s6s8s19;s9s10s20;s17;s18;s19;s20;s21;s3;s4;s5;s7;s8;s11;s12;s14;s15;/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-3170.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=000152259-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000152259</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 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="36">30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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="36">1 1 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="36">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 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">0.000460 0.000096 0.056906 0.016809</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.863405e-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">2533.1447404839</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="4.1997"
                                 y3="0.050802"
                                 z3="-0.154132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-3.582619"
                                 y3="1.399769"
                                 z3="-0.068773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.146838"
                                 y3="-0.554447"
                                 z3="-1.738736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.355954"
                                 y3="-2.710688"
                                 z3="-0.765427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.417945"
                                 y3="2.044682"
                                 z3="-1.008323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.941964"
                                 y3="1.255573"
                                 z3="-0.131499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.295903"
                                 y3="-2.970526"
                                 z3="1.699747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.724567"
                                 y3="2.21183"
                                 z3="1.670186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.424296"
                                 y3="0.345678"
                                 z3="0.776003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.352585"
                                 y3="-1.691975"
                                 z3="0.086924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.342017"
                                 y3="-1.336168"
                                 z3="-0.621428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.413179"
                                 y3="-0.201783"
                                 z3="1.544317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="5.49815"
                                 y3="0.471247"
                                 z3="-0.946475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-2.4143"
                                 y3="2.556525"
                                 z3="-0.58276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-3.854109"
                                 y3="0.594331"
                                 z3="-1.545833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-4.787758"
                                 y3="1.960251"
                                 z3="0.778553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.128581"
                                 y3="-0.306575"
                                 z3="-0.677995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.022177"
                                 y3="-1.608681"
                                 z3="0.13136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.454411"
                                 y3="1.025462"
                                 z3="0.043623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.109275"
                                 y3="-1.629277"
                                 z3="1.212241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.795665"
                                 y3="1.079696"
                                 z3="0.797538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.42575"
                                 y3="-1.070715"
                                 z3="0.63047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.828848"
                                 y3="-0.149823"
                                 z3="-1.211568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.978155"
                                 y3="-1.848482"
                                 z3="0.63934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.325088"
                                 y3="1.217164"
                                 z3="0.801629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.823918"
                                 y3="-1.008213"
                                 z3="2.075948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.952008"
                                 y3="0.141572"
                                 z3="1.375248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.238653"
                                 y3="0.309533"
                                 z3="-2.230028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.272476"
                                 y3="-2.742735"
                                 z3="-1.529878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.511137"
                                 y3="2.409522"
                                 z3="-1.025372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.29582"
                                 y3="-3.575877"
                                 z3="0.907624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.599443"
                                 y3="2.326743"
                                 z3="2.122253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.508016"
                                 y3="-1.111155"
                                 z3="-1.199049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.33653"
                                 y3="-0.432936"
                                 z3="1.815596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.702501"
                                 y3="3.497522"
                                 z3="-0.46067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.210116"
                                 y3="-0.333043"
                                 z3="-1.433453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 14 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.0033219999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O14P2/c7-1(3(9)5(11)19-21(13,14)15)2(8)4(10)6(12)20-22(16,17)18/h1-5,7-11,13-14,16-17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,22,3,4,5,7,8,10,11,12,13,14,15,16,6,9,1,2/E:(13,14)(16,17)/CRV:6.3,12.1,15.1,18.1,21.4,22.4/rA:36P4P4OOOOOOOO1OOO1OOO1CCCCCC3HHHHHHHHHHHHHH/rB:;;;;s1;;;s2;;s1;s1;s1;s2;s2;s2;s3;s4s17;s5s17;s7s18;s6s8s19;s9s10s20;s17;s18;s19;s20;s21;s3;s4;s5;s7;s8;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.898828 0.000000 3.492458 5.382890 0.000000 5.362228 5.271864 2.802693 0.000000 4.359687 4.159709 2.796473 4.824050 0.000000 1.741805 6.526478 3.013613 5.197052 2.786070 0.000000 6.539644 5.239868 4.860822 2.651057 5.951742 6.258825 0.000000 3.758252 5.643549 4.427958 5.872986 2.984897 2.375406 5.998410 0.000000 6.695478 1.779457 4.459499 3.999427 3.761485 5.517990 3.622676 4.636286 0.000000 7.754508 3.104197 4.987165 3.277816 5.420246 6.953927 2.909610 6.597263 2.342772 0.000000 1.696370 7.466014 2.584236 3.947788 4.486650 2.667807 5.437764 4.522823 6.166992 6.741369 0.000000 1.730347 8.312630 4.644544 5.862947 5.246377 2.663967 6.346945 3.615246 6.902252 8.040632 2.669208 0.000000 1.578149 9.170217 4.540225 6.665435 5.318647 2.795253 8.062720 4.910853 8.108505 9.169676 2.832192 2.798960 0.000000 7.085716 1.722567 4.867867 5.658064 2.909416 5.530432 6.083498 4.724913 2.595030 4.402114 6.949082 7.664671 8.190698 0.000000 8.191221 1.704155 5.134820 4.875374 4.543444 6.973105 5.457693 6.639330 2.738086 2.853878 7.507701 8.861765 9.372253 2.617397 0.000000 9.235275 1.576217 6.919529 6.621362 5.504489 7.814945 6.111809 6.577893 2.862308 3.984574 8.883669 9.482512 10.535310 2.800360 2.853105 0.000000 4.120214 4.129863 1.491127 2.454013 2.391915 3.264060 3.844405 3.795193 3.009439 3.823997 3.374823 4.827777 5.432252 3.830490 4.174517 5.606284 0.000000 4.504119 4.699508 2.423537 1.470248 3.847411 4.098561 2.460040 4.456728 3.196923 3.376082 3.415010 4.822521 5.956015 4.878046 4.763594 6.024252 1.536834 0.000000 3.875082 4.055903 2.480397 3.907694 1.465172 2.504304 4.666290 2.380435 3.047202 4.677559 3.789176 4.407954 5.169792 3.311497 4.612547 5.375341 1.549587 2.670811 0.000000 5.733660 4.115039 3.866985 2.376576 4.556455 5.151751 1.439250 4.795256 2.412474 2.510520 4.823096 5.713625 7.261565 4.737727 4.481687 5.157910 2.618171 1.564900 3.295212 0.000000 2.782747 5.457003 3.086112 4.630263 2.467883 1.485949 5.174560 1.431187 4.283377 5.889958 3.200167 3.008529 4.137655 4.670123 6.135708 6.642078 2.622616 3.288833 1.539575 3.993644 0.000000 6.765352 2.816128 4.317760 2.986988 4.525256 5.899539 2.455441 5.392703 1.423851 1.241140 5.908033 6.954215 8.225120 3.824778 3.090127 3.845486 2.969949 2.555556 3.610218 1.543877 4.740519 0.000000 5.142443 3.360130 2.084457 2.642101 2.532124 4.166619 4.080473 4.516840 2.596423 3.230103 4.376276 5.922537 6.362932 3.198965 3.133321 4.907745 1.107222 2.157769 2.145589 2.853467 3.526513 2.606001 0.000000 3.822987 5.643866 2.712605 2.120523 4.264429 3.753118 2.748597 4.255104 4.050887 4.368634 2.727608 3.915353 5.322246 5.692659 5.838929 6.911699 2.198778 1.108802 2.981399 2.175691 3.044269 3.491643 3.094602 0.000000 4.769443 3.376752 3.429085 4.229023 2.124338 3.397916 4.391565 2.438204 2.273064 4.259065 4.689590 5.001617 6.125550 2.841694 4.283980 4.524172 2.171839 2.924936 1.104057 2.980902 2.125208 3.110702 2.485033 3.335111 0.000000 5.597455 4.243658 4.317592 3.345269 4.513881 4.917257 2.053039 4.126511 2.466594 3.289058 4.973772 5.325424 7.161870 4.722859 4.986733 5.119281 2.997291 2.204056 3.146475 1.101426 3.585514 2.158513 3.397737 2.453031 2.612475 0.000000 2.720177 5.856650 3.290841 4.247889 3.414175 2.119268 4.509920 2.103494 4.421854 5.758505 2.846499 2.490751 4.251377 5.360078 6.515267 7.006289 2.782360 2.887021 2.190270 3.540329 1.112775 4.603162 3.809158 2.334580 2.582848 3.085247 0.000000 3.625477 5.394840 0.998128 3.716122 2.275273 2.863579 5.711908 4.366522 4.738642 5.518493 3.117702 4.958300 4.451626 4.594184 5.146402 6.934988 2.005157 3.276509 2.509398 4.595755 3.173258 4.849266 2.350070 3.599745 3.529876 4.952987 3.679008 0.000000 5.011947 5.844393 2.365742 0.990119 4.817940 5.006805 3.597524 6.074265 4.704037 4.105997 3.496540 5.749133 6.162606 6.016474 5.307068 7.283742 2.584818 2.026929 4.087581 3.266227 4.727362 3.839685 2.835036 2.450138 4.633984 4.148810 4.424908 3.277201 0.000000 5.339907 3.371748 3.470286 5.129152 0.998295 3.748935 6.081698 3.507633 3.341344 5.112075 5.388892 6.137679 6.314639 1.959476 3.839435 4.663205 2.811955 4.215259 1.997662 4.655811 3.226883 4.303441 2.585702 4.808311 2.189581 4.625682 4.119910 2.987125 5.235869 0.000000 6.669398 5.562360 4.700940 2.104994 6.180496 6.510107 0.996950 6.572807 4.082815 2.907390 5.372507 6.662024 8.122495 6.409259 5.473110 6.546679 3.902748 2.491899 4.998212 1.979101 5.589612 2.762136 4.055476 2.868245 4.891503 2.860170 4.958476 5.600431 3.015807 6.338549 0.000000 3.594810 6.624029 5.031754 6.515273 3.826094 2.518754 6.588876 0.991452 5.565515 7.464536 4.636391 3.164979 4.611123 5.701536 7.622627 7.517352 4.569564 5.108181 3.258097 5.498437 1.988983 6.246655 5.385250 4.718062 3.395305 4.779485 2.398366 4.986305 6.667267 4.426071 7.175606 0.000000 2.302996 6.684168 1.566522 3.308906 3.789997 2.632371 5.131284 4.459656 5.509165 6.028078 1.039151 3.461598 3.392446 6.169350 6.595876 8.159213 2.565260 2.863026 3.213512 4.378078 3.048546 5.262207 3.472604 2.502758 4.177351 4.673113 2.916415 2.166230 2.787318 4.641187 4.998209 4.781061 0.000000 2.325127 9.298434 5.495595 6.652384 6.189151 3.517981 7.102250 4.479086 7.868762 8.948419 3.276125 0.989748 2.910791 8.646638 9.839834 10.454856 5.775526 5.697488 5.394618 6.583591 3.982741 7.878088 6.874283 4.731044 5.983718 6.192725 3.461063 5.806111 6.493998 7.095483 7.395306 3.898912 4.189100 0.000000 7.721025 2.308410 5.733177 6.643872 3.485377 6.082325 6.962870 5.078630 3.397187 5.258645 7.741227 8.266664 8.754714 0.991686 3.306403 2.871789 4.746937 5.817876 4.041223 5.623261 5.259512 4.704888 4.168639 6.583085 3.527821 5.501377 6.024736 5.369041 6.995320 2.510918 7.340569 6.012722 6.995327 9.233413 0.000000 8.515222 2.293195 5.370212 4.577556 5.220466 7.441172 5.026519 7.164455 2.920875 2.212149 7.661616 9.123900 9.753689 3.506884 0.999696 3.238184 4.404056 4.689157 5.077903 4.277281 6.560683 2.826287 3.393490 5.788884 4.742592 4.923219 6.788655 5.544053 5.090142 4.622839 4.948710 8.129428 6.767104 10.084877 4.229945 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H14O14P2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-4.121234"
                                 y3="-0.169987"
                                 z3="-0.152944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="3.721415"
                                 y3="-1.099359"
                                 z3="-0.009372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.107615"
                                 y3="0.466777"
                                 z3="-1.799119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.281648"
                                 y3="2.768835"
                                 z3="-1.00819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.241574"
                                 y3="-2.024779"
                                 z3="-0.870476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.801835"
                                 y3="-1.301802"
                                 z3="-0.0431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.211577"
                                 y3="3.271603"
                                 z3="1.422975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.532218"
                                 y3="-2.047626"
                                 z3="1.820867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.510956"
                                 y3="-0.043746"
                                 z3="0.756746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.329413"
                                 y3="1.978751"
                                 z3="-0.096611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.338621"
                                 y3="1.218607"
                                 z3="-0.733455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-4.344292"
                                 y3="0.204633"
                                 z3="1.521572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-5.397363"
                                 y3="-0.719073"
                                 z3="-0.901646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="2.614519"
                                 y3="-2.352623"
                                 z3="-0.423314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.947205"
                                 y3="-0.40018"
                                 z3="-1.547004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.956061"
                                 y3="-1.527311"
                                 z3="0.872085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.075604"
                                 y3="0.357138"
                                 z3="-0.728422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.036202"
                                 y3="1.722954"
                                 z3="-0.024964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.32948"
                                 y3="-0.928857"
                                 z3="0.098006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.094768"
                                 y3="1.888083"
                                 z3="1.043938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.66451"
                                 y3="-0.993325"
                                 z3="0.862094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.437626"
                                 y3="1.354834"
                                 z3="0.499941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.887671"
                                 y3="0.208935"
                                 z3="-1.253854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.002447"
                                 y3="1.951883"
                                 z3="0.468396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.460542"
                                 y3="-1.019002"
                                 z3="0.863957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.844202"
                                 y3="1.323212"
                                 z3="1.955681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.868814"
                                 y3="-0.021906"
                                 z3="1.364961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.154851"
                                 y3="-0.436967"
                                 z3="-2.220159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.34913"
                                 y3="2.70743"
                                 z3="-1.768902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.705374"
                                 y3="-2.340763"
                                 z3="-0.864415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.178068"
                                 y3="3.811574"
                                 z3="0.585588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.398931"
                                 y3="-2.171995"
                                 z3="2.285968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.495101"
                                 y3="0.992515"
                                 z3="-1.296653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.277976"
                                 y3="0.407939"
                                 z3="1.779454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.952053"
                                 y3="-3.264662"
                                 z3="-0.22916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.254172"
                                 y3="0.550514"
                                 z3="-1.510315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 14 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.0033219999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O14P2/c7-1(3(9)5(11)19-21(13,14)15)2(8)4(10)6(12)20-22(16,17)18/h1-5,7-11,13-14,16-17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,22,3,4,5,7,8,10,11,12,13,14,15,16,6,9,1,2/E:(13,14)(16,17)/CRV:6.3,12.1,15.1,18.1,21.4,22.4/rA:36P4P4OOOOOOOO1OOO1OOO1CCCCCC3HHHHHHHHHHHHHH/rB:;;;;s1;;;s2;;s1;s1;s1;s2;s2;s2;s3;s4s17;s5s17;s7s18;s6s8s19;s9s10s20;s17;s18;s19;s20;s21;s3;s4;s5;s7;s8;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4063770 0.1371338 0.1194468</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= 14196 NPrTT= 71378 LenC2= 11894 LenP2D= 36417.</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= 264 RedAO= T EigKep= 1.99D-03 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 249 249 249 249 249 MxSgAt= 36 MxSgA2= 36.</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">-1970.05504883451</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.15853143893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103482604420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1969.51196873384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.646562705091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1969.67694747374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164978739904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.93996473407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.263017260326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.98611614023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046151406164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.03075283032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044636690088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.04956395838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018811128060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05130172971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001737771324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05137635472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074625019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05141978583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043431110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05142170449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001918655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05147572147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054016978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05147178935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003932119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05147663307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004843721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05147661899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05147673118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05147674812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05147674950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05147674972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1971.05147674975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1971.05147675</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.963527822371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.719916107987e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.252192068382e+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=621355264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      232894 IEndB=      232894 NGot=  2818572288 MDV=  2206521705</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2206521705 LenY=  2206451568</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=  34980 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 2818571660 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=621133229.</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= 34980 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 2.41D+02 3.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.32D+02 2.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 3.21D-01 7.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 2.12D-04 1.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 5.74D-08 1.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 4.56D-12 1.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.55D-15 4.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 549 with 111 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 162.41 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">196.857 -7.367 159.218 5.245 -2.407 131.160</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">317.522 -2.244 291.522 26.830 -9.185 261.246</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">PT3179.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 12:50:06 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-76.58648 -76.53738 -18.86957 -18.86300 -18.84881 -18.83280 -18.82991 -18.81435 -18.81083 -18.81046 -18.80617 -18.79526 -18.79424 -18.79192 -18.78519 -18.76422 -10.09533 -10.03927 -10.01835 -10.00986 -10.00613 -9.99043 -6.55428 -6.50595 -4.77071 -4.77053 -4.77021 -4.72259 -4.72205 -4.72173 -1.07440 -1.03594 -1.01532 -1.00055 -0.99649 -0.98856 -0.98388 -0.98279 -0.95977 -0.95234 -0.94517 -0.94401 -0.92735 -0.89714 -0.76868 -0.72401 -0.68699 -0.66017 -0.62706 -0.60309 -0.58371 -0.56855 -0.54730 -0.53789 -0.52591 -0.51914 -0.51368 -0.49723 -0.49195 -0.47859 -0.47335 -0.46449 -0.45949 -0.45212 -0.43894 -0.43302 -0.42719 -0.41296 -0.40851 -0.40135 -0.39131 -0.38389 -0.37490 -0.35995 -0.35705 -0.35110 -0.34254 -0.34141 -0.33746 -0.33415 -0.32798 -0.32066 -0.31559 -0.30836 -0.30102 -0.30055 -0.29803 -0.29415 -0.28754 -0.28284 -0.27252 -0.26475 -0.25971 -0.25628 -0.25202 -0.24877</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.12569 -0.11410 -0.07347 -0.05682 -0.04150 -0.01873 -0.01105 0.00893 0.01490 0.01929 0.03121 0.03461 0.04499 0.05389 0.05580 0.06059 0.06793 0.07220 0.07750 0.08778 0.09289 0.09757 0.10335 0.11452 0.12713 0.13880 0.14799 0.15584 0.16085 0.17980 0.18828 0.20509 0.20794 0.21280 0.22201 0.23636 0.27730 0.29418 0.30573 0.31489 0.32302 0.33316 0.34363 0.35495 0.36118 0.36820 0.37546 0.37738 0.38886 0.39377 0.39808 0.40489 0.42044 0.43109 0.43741 0.45133 0.45576 0.46726 0.47960 0.48453 0.50841 0.52291 0.54734 0.56156 0.57283 0.57727 0.58307 0.59097 0.60447 0.61077 0.62224 0.62796 0.63844 0.64906 0.65348 0.66533 0.68236 0.68536 0.69922 0.70861 0.71432 0.71804 0.74089 0.75035 0.75736 0.76109 0.76958 0.77645 0.79231 0.80287 0.80759 0.81077 0.82291 0.83232 0.83725 0.84814 0.85467 0.85753 0.86766 0.87649 0.89062 0.90416 0.91546 0.93523 0.93987 0.97267 0.98364 0.99485 1.00817 1.01655 1.04425 1.05143 1.06665 1.08113 1.10648 1.11334 1.14157 1.16447 1.17528 1.22286 1.23929 1.25235 1.28491 1.34718 1.39313 1.41119 1.42908 1.49446 1.53439 1.54473 1.63787 1.64958 1.68439 1.72464 1.72923 1.74217 1.76078 1.81782 4.53313 4.56146 4.57454 4.58793 4.64204 4.68916 6.09067 6.14328 22.32104 22.40998 22.49616 22.56676 22.59281 22.61252 41.32586 41.36100 41.38103 41.41867 41.42665 41.45143 41.46872 41.47516 41.48247 41.49099 41.49945 41.50520 41.53709 41.55792 166.42931 166.48721</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">P P O O O O O O O O O O O O O O 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="36">1.348864 1.388181 -0.533089 -0.478454 -0.449894 -0.510832 -0.417770 -0.407597 -0.517788 -0.195107 -0.691946 -0.695657 -0.574394 -0.719769 -0.642850 -0.527341 -0.167469 -0.163437 -0.114624 -0.155276 -0.040756 0.245751 0.278530 0.280078 0.287381 0.286797 0.232667 0.416849 0.385075 0.401523 0.385951 0.373898 0.425642 0.408257 0.428838 0.429767</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">P P O O O O O O O O O O O O O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">1.348864 1.388181 -0.116240 -0.093379 -0.048371 -0.510832 -0.031819 -0.033698 -0.517788 -0.195107 -0.266304 -0.287400 -0.574394 -0.290931 -0.213083 -0.527341 0.111061 0.116641 0.172757 0.131521 0.191912 0.245751</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">8.29782320e-01 -1.12803701e-01 1.77259764e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.96856971e+02 -7.36719490e+00 1.59218058e+02 5.24481882e+00 -2.40683332e+00 1.31159525e+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">-0.0015 -0.0012 -0.0011 2.1814 5.7645 9.4964 24.0364 29.4614 34.5323</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">23.8289 29.4422 34.4626 56.3682 59.9305 66.0812 80.6695 83.7003 102.7661 121.2949 125.9338 129.9478 143.3678 158.8368 198.8454 213.3319 220.7538 228.3327 234.3370 244.0780 246.1613 260.9707 269.9824 278.5991 299.9609 316.9264 321.9336 325.4439 328.9719 348.6796 355.6111 359.9106 365.5047 383.9550 402.3813 409.1734 438.0003 458.1173 474.5220 509.6075 556.0587 572.4992 588.9279 623.0650 653.0672 660.3832 674.0772 694.7133 721.3388 753.4436 762.8219 765.6250 789.3851 806.7407 818.2449 856.7379 924.3743 957.2540 970.1424 985.8860 999.4721 1012.7945 1026.7899 1036.9920 1047.8398 1050.9602 1075.1109 1080.1195 1099.0651 1107.1158 1118.0914 1180.7041 1216.2430 1230.1208 1261.2559 1274.8886 1280.4856 1291.7259 1299.6986 1326.0318 1346.4934 1354.1062 1367.0289 1386.3453 1394.8799 1406.1136 1435.1598 1662.0948 2753.4102 2953.9254 2993.4805 3013.2783 3057.8166 3081.7384 3433.8093 3472.3455 3472.7569 3488.2052 3565.5142 3582.4765 3591.1116 3613.9925</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">8.9920 10.1338 7.2213 9.0691 10.4668 8.8437 7.7082 4.2081 5.3991 2.9032 3.5943 6.5872 7.3347 6.7106 5.0701 3.7562 4.3440 5.4373 6.1041 5.3779 4.8422 2.6405 2.0383 3.6362 5.3109 2.9942 5.2231 2.3457 5.6481 3.2831 5.2042 3.6878 2.4438 4.1120 4.3706 4.9955 5.8610 1.8933 3.8510 1.1878 1.7320 5.1338 2.1670 7.9747 1.7108 5.6968 3.6193 8.6684 5.4817 7.8797 7.8814 7.7181 8.7646 4.7470 4.9851 4.7386 2.5023 1.4632 5.1285 4.5853 1.3629 3.4983 4.2997 4.2307 2.4799 3.4288 2.4121 1.2217 5.9266 2.7837 2.4265 1.1715 1.1539 1.2436 1.2207 1.0769 1.4321 1.2718 1.2916 1.2145 1.1013 1.3839 1.1668 1.1967 1.2799 1.3889 1.6603 10.9995 1.0725 1.0841 1.0845 1.0856 1.0837 1.0860 1.0668 1.0655 1.0642 1.0647 1.0656 1.0662 1.0663 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0030 0.0052 0.0051 0.0170 0.0221 0.0228 0.0296 0.0174 0.0336 0.0252 0.0336 0.0655 0.0888 0.0997 0.1181 0.1007 0.1247 0.1670 0.1975 0.1888 0.1729 0.1060 0.0875 0.1663 0.2815 0.1772 0.3189 0.1464 0.3601 0.2352 0.3878 0.2815 0.1924 0.3572 0.4169 0.4928 0.6625 0.2341 0.5109 0.1818 0.3155 0.9914 0.4428 1.8240 0.4299 1.4638 0.9689 2.4649 1.6805 2.6355 2.7021 2.6656 3.2178 1.8203 1.9665 2.0492 1.2598 0.7900 2.8439 2.6259 0.8021 2.1142 2.6709 2.6805 1.6043 2.2313 1.6427 0.8398 4.2180 2.0103 1.7872 0.9622 1.0057 1.1087 1.1441 1.0312 1.3835 1.2503 1.2855 1.2583 1.1765 1.4950 1.2847 1.3552 1.4673 1.6179 2.0149 17.9034 4.7905 5.5733 5.7260 5.8077 5.9701 6.0769 7.4109 7.5695 7.5619 7.6325 7.9812 8.0626 8.1018 8.2068</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">1.5780 1.0412 4.1842 4.1884 1.3178 5.0220 3.6463 33.8115 14.0870 13.1964 36.9660 3.2806 5.4153 10.3609 9.3218 43.5981 10.9028 10.6425 15.8222 9.6881 12.7590 64.0310 26.2108 42.2778 10.4372 65.4616 37.6898 41.9503 54.3085 44.1536 80.9052 71.1020 40.3221 54.6475 15.5185 31.8906 59.9337 151.0650 48.7479 143.0126 29.4644 10.4233 4.0741 87.9719 177.1357 49.5639 26.2995 166.4269 21.7668 204.3688 258.1362 99.1397 268.9349 21.9627 158.8182 40.5129 79.4491 182.2151 46.9314 130.2986 19.8920 148.7614 234.5252 55.1833 151.2263 68.6813 46.5083 122.4915 284.5217 29.8827 133.0193 58.0316 68.1297 34.8794 41.8463 62.4647 24.6322 68.5268 3.8992 21.1107 35.0039 14.2374 1.6920 60.5744 42.6937 14.5684 12.2014 186.1278 1382.9527 34.1484 6.4181 29.3374 3.1658 5.7403 212.5175 110.9199 49.1571 61.7530 21.1611 37.5200 116.1267 78.0430</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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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</module>
