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                  <bond atomRefs2="a1 a6" order="S"/>
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                  <bond atomRefs2="a107 a110" order="S"/>
                  <bond atomRefs2="a111 a113" order="S"/>
                  <bond atomRefs2="a111 a112" order="S"/>
                  <bond atomRefs2="a111 a114" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a115 a118" order="S"/>
                  <bond atomRefs2="a115 a117" order="S"/>
                  <bond atomRefs2="a119 a121" order="S"/>
                  <bond atomRefs2="a119 a122" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
                  <bond atomRefs2="a123 a126" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a127 a129" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a127 a130" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a134" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a138" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a139 a142" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a152 a154" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a159 a162" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a159 a161" order="S"/>
                  <bond atomRefs2="a165 a167" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a166 a168" order="S"/>
                  <bond atomRefs2="a166 a169" order="S"/>
                  <bond atomRefs2="a167 a170" order="S"/>
                  <bond atomRefs2="a167 a172" order="S"/>
                  <bond atomRefs2="a167 a171" order="S"/>
                  <bond atomRefs2="a174 a176" order="S"/>
                  <bond atomRefs2="a174 a175" order="S"/>
                  <bond atomRefs2="a175 a178" order="S"/>
                  <bond atomRefs2="a175 a177" order="S"/>
                  <bond atomRefs2="a176 a180" order="S"/>
                  <bond atomRefs2="a176 a179" order="S"/>
                  <bond atomRefs2="a176 a181" order="S"/>
               </bondArray>
               <formula concise="C 75 H 92 Al 2 Cl 1 N 2 O 10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1178.2259760000018</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2C27H30NO3.C21H32ClO4.2Al/c2*1-16-7-19(4)25(29)22(10-16)13-28(14-23-11-17(2)8-20(5)26(23)30)15-24-12-18(3)9-21(6)27(24)31;1-13(2)15-7-9-20(5,22)17(11-15)25-19(23)26-18-12-16(14(3)4)8-10-21(18,6)24;;/h2*7-12H,13-15H2,1-6H3;15-18H,1,3,7-12H2,2,4-6H3;;/q2*-3;-2;2*+4">
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               </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-15995.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=Scan3a-cis.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=22GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=modredundant b97d3/gen pseudo=read nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=120,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-59/1,2,3</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=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-59,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-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=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Scan3a-cis</scalar>
                  </module>
                  <module cmlx:templateRef="l101.zmat">
                     <list cmlx:templateRef="missingID"/>
                  </module>
                  <module cmlx:templateRef="l101.modredundant">
                     <list cmlx:templateRef="modred">
                        <scalar dataType="xsd:string" dictRef="x:restriction">B</scalar>
                        <scalar dataType="xsd:string" dictRef="x:action">S</scalar>
                        <scalar dataType="xsd:double" dictRef="x:stepnumber">5</scalar>
                        <scalar dataType="xsd:double" dictRef="x:stepincrement">-0.172</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="2">46 80</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">27 14 16 16 16 16 12 12 12 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">26.9815413 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">5 2 0 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">14.6600000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nmagm"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">3.6415040 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">12 12 1 1 12 12 12 12 12 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">0 0 1 1 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
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                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">12 1 1 12 12 12 12 12 12 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000</array>
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                            size="10">0 1 1 0 0 0 0 0 0 0</array>
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                            dictRef="x:x"
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                            dictRef="x:x"
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                            dictRef="x:x"
                            size="10">0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 12 1 1 1 1 1 1 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 0 1 1 1 1 1 1 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nqmom"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nmagm"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000</array>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">16 27 14 16 16 16 16 12 12 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">15.9949146 26.9815413 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">0 5 2 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nqmom"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 14.6600000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nmagm"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 3.6415040 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">12 12 1 1 12 12 12 12 12 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">0 0 1 1 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nmagm"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">61 62 63 64 65 66 67 68 69 70</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">12 1 1 12 12 12 12 12 12 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">0 1 1 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
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                            dictRef="x:x"
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                  </module>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">71 72 73 74 75 76 77 78 79 80</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 12 1 1 1 1 1 1 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 0 1 1 1 1 1 1 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nmagm"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000</array>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">81 82 83 84 85 86 87 88 89 90</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">12 1 12 12 12 1 1 1 16 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">0 1 0 0 0 1 1 1 0 0</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
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                            dataType="xsd:double"
                            dictRef="x:x"
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000</array>
                  </module>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">91 92 93 94 95 96 97 98 99 100</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">12 1 12 12 12 1 1 1 12 1</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250</array>
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                            size="10">0 1 0 0 0 1 1 1 0 1</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
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                            dictRef="x:x"
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">101 102 103 104 105 106 107 108 109 110</array>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 12 1 1 1 12 1 1 1</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 0 1 1 1 0 1 1 1</array>
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                            dictRef="x:x"
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                            dictRef="x:x"
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                            dictRef="x:x"
                            size="10">2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460</array>
                  </module>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">111 112 113 114 115 116 117 118 119 120</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">12 1 1 1 12 1 1 1 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">0 1 1 1 0 1 1 1 0 1</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nmagm"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460</array>
                  </module>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">121 122 123 124 125 126 127 128 129 130</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 0 1 1 1 0 1 1 1</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nqmom"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nmagm"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460</array>
                  </module>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">131 132 133 134 135 136 137 138 139 140</array>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">12 1 1 1 12 1 1 1 12 1</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250</array>
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nqmom"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nmagm"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460</array>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">141 142 143 144 145 146 147 148 149 150</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nqmom"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nmagm"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460</array>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">151 152 153 154 155 156 157 158 159 160</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 12 1 1 1 12 1 1 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 0 1 1 1 0 1 1 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nqmom"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nmagm"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460</array>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">161 162 163 164 165 166 167 168 169 170</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 35 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">1.0078250 1.0078250 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 3 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nqmom"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nmagm"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">2.7928460 2.7928460 0.8218740 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460</array>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">171 172 173 174 175 176 177 178 179 180</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 1 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 1 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nqmom"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nmagm"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460</array>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="2">181 182</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="2">1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="2">1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="2">1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="2">0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nqmom"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="2">0.0000000 0.0000000</array>
                     <array cmlx:templateRef="nmagm"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="2">2.7928460 2.7928460</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="missingID">
                     <list/>
                  </list>
                  <list cmlx:templateRef="missingID"/>
                  <list cmlx:templateRef="missingID">
                     <list/>
                  </list>
                  <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="195">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192 R193 R194 R195</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="195">1 1 1 1 1 2 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 21 21 21 24 24 25 26 26 27 27 28 28 29 30 30 33 33 40 40 41 42 42 42 42 43 43 43 44 45 46 46 47 48 48 49 49 50 50 51 51 52 52 55 55 56 56 57 57 58 58 59 59 60 61 61 61 64 64 65 66 66 67 67 68 68 69 70 70 70 73 73 80 80 80 81 81 81 81 83 83 84 84 84 85 85 89 90 90 90 91 91 91 93 93 93 93 94 94 94 95 95 99 99 99 103 103 103 107 107 107 111 111 111 115 115 115 119 119 119 123 123 123 127 127 127 131 131 131 135 135 135 139 139 139 143 143 143 147 147 147 152 152 156 156 159 159 159 165 165 166 166 167 167 167 174 174 175 175 176 176 176</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="195">2 3 4 5 6 21 30 33 7 24 40 15 8 12 9 115 10 13 11 111 12 14 30 16 20 17 33 18 22 19 107 20 23 119 25 37 38 25 29 26 27 31 28 103 29 32 99 36 39 34 35 41 89 80 44 45 46 47 61 70 73 48 64 80 83 55 49 164 50 123 51 53 52 131 54 164 56 60 57 73 58 62 59 139 60 63 135 65 77 78 65 69 66 67 71 68 143 69 72 127 76 79 164 74 75 82 83 152 85 152 165 173 84 147 85 86 151 87 88 90 91 92 156 94 159 163 95 156 174 182 95 96 155 97 98 100 101 102 104 105 106 108 109 110 112 113 114 116 117 118 120 121 122 124 125 126 128 129 130 132 133 134 136 137 138 140 141 142 144 145 146 148 149 150 153 154 157 158 160 161 162 166 167 168 169 170 171 172 175 176 177 178 179 180 181</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="195">2.1226 1.8345 1.8071 1.9776 1.8154 1.499 1.5013 1.4989 1.3372 1.3431 1.2469 1.3352 1.4192 1.4127 1.3977 1.5063 1.4044 1.0913 1.3983 1.5116 1.4004 1.0912 1.5034 1.4119 1.4189 1.4014 1.5019 1.3978 1.0914 1.4061 1.5119 1.3962 1.0916 1.5059 1.5044 1.0952 1.1014 1.4146 1.4195 1.4024 1.3964 1.0913 1.4047 1.5117 1.3968 1.0914 1.5049 1.1012 1.0978 1.0966 1.1019 1.2949 1.3314 1.5639 1.851 1.8489 1.8117 1.8371 1.4936 1.4926 1.4972 1.3306 1.3287 2.2509 1.3884 1.3257 1.4224 1.4157 1.3959 1.5041 1.4049 1.0922 1.3979 1.512 1.0918 1.401 1.4147 1.4225 1.4007 1.5027 1.3985 1.0921 1.4062 1.512 1.396 1.0922 1.5055 1.5017 1.0969 1.1036 1.4139 1.4215 1.4002 1.3988 1.0919 1.4057 1.5121 1.3964 1.0921 1.506 1.1037 1.096 1.5023 1.0964 1.1032 1.09 1.5467 1.5404 1.5479 1.5481 1.5208 1.0919 1.5431 1.535 1.5484 1.0951 1.0984 1.0962 1.0925 1.4807 1.5433 1.092 1.5315 1.5214 1.5119 1.9524 1.5421 1.5478 1.525 1.0907 1.5321 1.0977 1.0965 1.0949 1.0953 1.096 1.0969 1.0962 1.0994 1.0996 1.0967 1.1 1.0992 1.0967 1.0981 1.1004 1.0969 1.0976 1.0955 1.0959 1.0959 1.0977 1.0961 1.0967 1.0977 1.0969 1.0979 1.0981 1.0968 1.0995 1.1007 1.0971 1.0989 1.0958 1.0968 1.0991 1.1012 1.0974 1.0988 1.1012 1.0973 1.0951 1.0946 1.0972 1.0924 1.0969 1.0968 1.0957 1.0936 1.0924 1.0938 1.343 1.5079 1.0901 1.089 1.0991 1.0953 1.0961 1.3405 1.5107 1.0865 1.0895 1.0991 1.0992 1.0954</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="195">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Scan|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="361">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 A345 A346 A347 A348 A349 A350 A351 A352 A353 A354 A355 A356 A357 A358 A359 A360 A361</array>
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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>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 148240 NPrTT= 904344 LenC2= 80103 LenP2D= 225366.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 4 Len= 56</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1426 RedAO= T EigKep= 3.45D-04 NBF= 1426</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1426 1.00D-06 EigRej= -1.00D+00 NBFU= 1426</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="missingID">
                     <list/>
                  </list>
                  <list cmlx:templateRef="missingID"/>
                  <list cmlx:templateRef="missingID">
                     <list/>
                  </list>
                  <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="16">Step number 78 out of a maximum of 1089 on scan point 6 out of 6</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="1079">0.00009 0.00016 0.00018 0.00022 0.00027 0.00062 0.00083 0.00101 0.00148 0.00175 0.00180 0.00196 0.00217 0.00242 0.00287 0.00320 0.00325 0.00363 0.00373 0.00399 0.00452 0.00462 0.00525 0.00545 0.00583 0.00612 0.00630 0.00644 0.00712 0.00735 0.00779 0.00892 0.00974 0.01000 0.01043 0.01103 0.01129 0.01164 0.01217 0.01282 0.01416 0.01430 0.01443 0.01446 0.01448 0.01457 0.01477 0.01482 0.01493 0.01498 0.01504 0.01508 0.01529 0.01545 0.01550 0.01566 0.01568 0.01582 0.01587 0.01594 0.01664 0.01749 0.01799 0.01891 0.01951 0.01976 0.01983 0.02022 0.02030 0.02034 0.02046 0.02059 0.02064 0.02074 0.02080 0.02084 0.02090 0.02092 0.02093 0.02095 0.02099 0.02103 0.02105 0.02107 0.02127 0.02131 0.02156 0.02195 0.02205 0.02247 0.02263 0.02305 0.02345 0.02352 0.02439 0.02461 0.02503 0.02570 0.02660 0.02758 0.02817 0.02896 0.02949 0.02975 0.03090 0.03128 0.03306 0.03417 0.03718 0.03836 0.04066 0.04107 0.04120 0.04272 0.04299 0.04407 0.04534 0.04613 0.04699 0.04763 0.04873 0.04906 0.04935 0.05056 0.05199 0.05206 0.05291 0.05337 0.05398 0.05417 0.05512 0.05547 0.05592 0.05655 0.05721 0.05763 0.05810 0.05828 0.05954 0.06050 0.06250 0.06308 0.06393 0.06426 0.06579 0.06635 0.06678 0.06797 0.06903 0.06945 0.06950 0.06994 0.07000 0.07006 0.07018 0.07028 0.07033 0.07037 0.07039 0.07042 0.07047 0.07051 0.07058 0.07077 0.07087 0.07095 0.07122 0.07163 0.07175 0.07195 0.07213 0.07229 0.07251 0.07266 0.07332 0.07457 0.07557 0.07642 0.07843 0.07905 0.08031 0.08137 0.08238 0.08276 0.08397 0.08530 0.08658 0.08851 0.09011 0.09067 0.09220 0.09361 0.09412 0.09542 0.09627 0.09824 0.09884 0.10071 0.10167 0.10260 0.10404 0.10443 0.10679 0.10929 0.11114 0.11161 0.11542 0.11828 0.12191 0.12263 0.12503 0.13202 0.13300 0.13575 0.14158 0.14601 0.14754 0.14976 0.15233 0.15479 0.15512 0.15640 0.15730 0.15765 0.15790 0.15821 0.15889 0.15902 0.15912 0.15926 0.15934 0.15945 0.15957 0.15965 0.15975 0.15983 0.15984 0.15988 0.15994 0.15994 0.15996 0.15998 0.16000 0.16000 0.16002 0.16002 0.16004 0.16005 0.16007 0.16011 0.16012 0.16014 0.16016 0.16019 0.16023 0.16029 0.16033 0.16041 0.16047 0.16050 0.16056 0.16065 0.16072 0.16092 0.16097 0.16119 0.16123 0.16167 0.16183 0.16194 0.16224 0.16247 0.16255 0.16291 0.16357 0.16406 0.16454 0.16511 0.16542 0.16632 0.16722 0.16826 0.16948 0.17033 0.17241 0.17473 0.17693 0.18147 0.18428 0.18496 0.18887 0.18976 0.19412 0.19651 0.19844 0.20425 0.20608 0.20880 0.21157 0.21392 0.21805 0.21926 0.22261 0.22617 0.22759 0.22954 0.23288 0.23373 0.23440 0.23463 0.23481 0.23489 0.23499 0.23542 0.23549 0.23620 0.23700 0.23748 0.23814 0.23884 0.24186 0.24313 0.24414 0.24470 0.24609 0.24781 0.24852 0.24897 0.24949 0.24980 0.25024 0.25048 0.25096 0.25117 0.25216 0.25356 0.25501 0.25530 0.25629 0.25760 0.25850 0.26118 0.26350 0.26637 0.26738 0.26904 0.27056 0.27368 0.27756 0.27844 0.28115 0.28395 0.28523 0.28686 0.28825 0.29299 0.29713 0.29891 0.30188 0.30445 0.30691 0.30920 0.31023 0.31073 0.31134 0.31152 0.31176 0.31184 0.31211 0.31223 0.31287 0.31324 0.31473 0.31483 0.31560 0.31612 0.31776 0.31843 0.31897 0.31970 0.32113 0.32125 0.32400 0.32555 0.32653 0.32881 0.33065 0.33207 0.33281 0.33333 0.33412 0.33454 0.33499 0.33522 0.33532 0.33555 0.33616 0.33631 0.33650 0.33693 0.33705 0.33720 0.33737 0.33748 0.33760 0.33781 0.33797 0.33814 0.33821 0.33835 0.33845 0.33869 0.33893 0.33901 0.33923 0.33933 0.33956 0.33965 0.33977 0.33984 0.34002 0.34016 0.34040 0.34043 0.34045 0.34063 0.34064 0.34085 0.34095 0.34097 0.34111 0.34120 0.34127 0.34133 0.34150 0.34159 0.34175 0.34189 0.34197 0.34225 0.34246 0.34268 0.34277 0.34320 0.34339 0.34358 0.34396 0.34420 0.34426 0.34466 0.34510 0.34530 0.34571 0.34573 0.34575 0.34584 0.34601 0.34604 0.34619 0.34626 0.34640 0.34653 0.34664 0.34678 0.34704 0.34727 0.34755 0.34786 0.34798 0.34843 0.34871 0.34912 0.34969 0.35001 0.35041 0.35129 0.35180 0.35352 0.35442 0.35835 0.36096 0.36606 0.37212 0.37671 0.38416 0.38759 0.39061 0.39204 0.40112 0.40277 0.40803 0.40958 0.41463 0.41594 0.41939 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-3.11579 0.03973 2.39908 -1.79576 0.29633 -0.74625 1.34210 -2.84900 0.02023 -3.09124 -3.13522 0.03649 -0.99305 1.06272 -3.10261 2.11845 -2.10897 0.00889 -0.06055 3.11421 -3.13422 -0.02120 -2.87545 1.25343 -0.85390 -1.57890 -3.10445 1.67477 1.72069 -2.99980 -1.53578 1.31981 -0.77192 -2.89180 -1.55351 1.70165 -3.10679 3.07799 -1.07265 0.93181 0.96881 3.10137 -1.17736 -1.16460 3.11488 0.98233 0.94831 -1.05539 3.09524 3.06349 -1.08435 0.92157 0.95336 3.08870 -1.18856 2.77590 -0.36118 -0.41145 2.72456 -2.28093 2.03910 -0.34484 -0.42330 2.70567 -3.12550 0.00165 0.01173 3.13888 3.10927 -0.06942 -0.02778 3.07671 0.00626 3.13798 -3.12060 0.01112 -1.17170 0.90362 3.02450 1.95510 -2.25277 -0.13189 -0.00791 3.13767 -3.13956 0.00602 -3.13958 -0.00873 -0.00200 3.12884 -0.96489 1.12154 -3.06506 2.18085 -2.01590 0.08069 0.02670 -3.07777 -3.12554 0.05317 3.12584 -0.02108 -0.00303 3.13324 -3.13952 -0.01235 -0.01020 3.11698 0.01833 -3.12634 -3.11788 0.02064 0.86124 -1.22354 2.98536 -2.28572 1.91269 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-2.89790 0.17982 -1.98029 2.30614 -2.66848 1.45460 -0.54216 -0.63970 1.46827 -2.71564 0.46310 2.57107 -1.61283 -2.97225 -0.86428 1.23500 -0.66324 -2.79184 1.45550 1.45516 -0.67344 -2.70928 -2.77506 1.37953 -0.65632 -1.25855 3.06714 1.06467 1.66183 -0.67119 -2.63309 -2.73382 1.21635 -0.74555 -0.67460 -3.00762 1.31367 -1.62829 2.53511 0.54248 0.67865 -1.44114 2.84942 2.72737 0.60759 -1.38504 0.83917 -1.25207 3.00916 -3.11761 1.07433 -0.94762 -1.11913 3.07281 1.05086 -0.90504 1.16687 -3.02313 3.04195 -1.16933 0.92385 1.03486 3.10677 -1.08324 0.93470 -1.17606 3.04964 3.08667 0.97590 -1.08158 -1.10178 3.07064 1.01316 -0.80836 1.28611 -2.96520 -3.00211 -0.90764 1.12424 1.23303 -2.95569 -0.92381 2.43305 -0.74301 -1.68484 1.42229 0.34772 -2.82834 -0.97954 1.15172 -3.09766 1.07182 -3.08010 -1.04629 -3.13235 -1.00109 1.03272 -3.10122 0.02681 0.01426 -3.14089 -1.25913 0.80551 2.91449 1.90785 -2.31070 -0.20172 -0.04019 3.09781 3.13688 -0.00830 -0.85903 1.20658 -2.97577 2.24789 -1.96969 0.13115</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">0.000007 0.000001 0.001462 0.000189</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.232620e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="195">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 R150 R151 R152 R153 R154 R155 R156 R157 R158 R159 R160 R161 R162 R163 R164 R165 R166 R167 R168 R169 R170 R171 R172 R173 R174 R175 R176 R177 R178 R179 R180 R181 R182 R183 R184 R185 R186 R187 R188 R189 R190 R191 R192 R193 R194 R195</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="195">1 1 1 1 1 2 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 21 21 21 24 24 25 26 26 27 27 28 28 29 30 30 33 33 40 40 41 42 42 42 42 43 43 43 44 45 46 46 47 48 48 49 49 50 50 51 51 52 52 55 55 56 56 57 57 58 58 59 59 60 61 61 61 64 64 65 66 66 67 67 68 68 69 70 70 70 73 73 80 80 80 81 81 81 81 83 83 84 84 84 85 85 89 90 90 90 91 91 91 93 93 93 93 94 94 94 95 95 99 99 99 103 103 103 107 107 107 111 111 111 115 115 115 119 119 119 123 123 123 127 127 127 131 131 131 135 135 135 139 139 139 143 143 143 147 147 147 152 152 156 156 159 159 159 165 165 166 166 167 167 167 174 174 175 175 176 176 176</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="195">2 3 4 5 6 21 30 33 7 24 40 15 8 12 9 115 10 13 11 111 12 14 30 16 20 17 33 18 22 19 107 20 23 119 25 37 38 25 29 26 27 31 28 103 29 32 99 36 39 34 35 41 89 80 44 45 46 47 61 70 73 48 64 80 83 55 49 164 50 123 51 53 52 131 54 164 56 60 57 73 58 62 59 139 60 63 135 65 77 78 65 69 66 67 71 68 143 69 72 127 76 79 164 74 75 82 83 152 85 152 165 173 84 147 85 86 151 87 88 90 91 92 156 94 159 163 95 156 174 182 95 96 155 97 98 100 101 102 104 105 106 108 109 110 112 113 114 116 117 118 120 121 122 124 125 126 128 129 130 132 133 134 136 137 138 140 141 142 144 145 146 148 149 150 153 154 157 158 160 161 162 166 167 168 169 170 171 172 175 176 177 178 179 180 181</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="195">2.2073 1.826 1.8124 1.8858 1.8062 1.495 1.4945 1.4972 1.3367 1.3358 1.293 1.3349 1.4227 1.4185 1.402 1.5125 1.4052 1.0946 1.4029 1.5133 1.4009 1.0942 1.5041 1.4173 1.4231 1.4033 1.5035 1.4013 1.0944 1.4082 1.5133 1.3992 1.0945 1.5077 1.5046 1.098 1.1061 1.4167 1.423 1.4033 1.4009 1.0943 1.408 1.5131 1.3991 1.0943 1.5085 1.106 1.099 1.0983 1.1057 1.2349 1.3872 3.0481 1.8045 1.8049 1.9592 1.803 1.4992 1.4991 1.5018 1.3454 1.3419 1.3909 1.4971 1.3411 1.4213 1.4158 1.3994 1.5061 1.4078 1.0939 1.3999 1.5132 1.094 1.4046 1.4158 1.4214 1.4041 1.5046 1.4008 1.0941 1.4085 1.5133 1.3994 1.094 1.5079 1.5044 1.0996 1.1046 1.4154 1.4214 1.4041 1.4005 1.0939 1.4084 1.5133 1.3991 1.0941 1.508 1.1046 1.0988 1.5037 1.0992 1.1044 1.0921 1.4767 1.5113 1.546 1.5408 1.5183 1.1002 1.5197 1.5049 1.5427 1.1009 1.1004 1.0997 1.0969 1.449 1.5484 1.0953 1.5417 1.5208 1.5155 1.9912 1.5426 1.5489 1.5225 1.0936 1.5344 1.0996 1.0998 1.0991 1.0999 1.1011 1.0984 1.0998 1.1018 1.1039 1.1004 1.1019 1.1041 1.1004 1.1041 1.1012 1.1005 1.1017 1.0944 1.1017 1.1013 1.0985 1.0998 1.0995 1.0997 1.0979 1.1008 1.1008 1.0992 1.1023 1.1028 1.0999 1.1011 1.0993 1.0992 1.1017 1.1035 1.1001 1.1026 1.1027 1.0998 1.0957 1.0989 1.0978 1.0974 1.1011 1.1007 1.0991 1.0973 1.0966 1.0976 1.3454 1.5094 1.0925 1.0924 1.1014 1.0969 1.0985 1.3453 1.5122 1.0914 1.0928 1.1019 1.1023 1.0992</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                               dictRef="g:deriv"
                               size="520">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0008|-DE/DX =    0.0009|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0011|-DE/DX =   -0.0007|-DE/DX =    0.0001|-DE/DX =    0.0011|-DE/DX =   -0.0007|-DE/DX =    0.0006|-DE/DX =    0.0016|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0005|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-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 =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0049|-DE/DX =    0.0043|-DE/DX =    0.0044|-DE/DX =   -0.0023|-DE/DX =   -0.0029|-DE/DX =   -0.0028|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0039|-DE/DX =   -0.0039|-DE/DX =   -0.0039|-DE/DX =    0.0033|-DE/DX =    0.0033|-DE/DX =    0.0033|-DE/DX =    0.0007|-DE/DX =    0.0007|-DE/DX =    0.0007|-DE/DX =    0.001|-DE/DX =    0.0003|-DE/DX =    0.0005|-DE/DX =    0.0008|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0007|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="179">7 8 9 10 11 12 15 16 17 18 19 20 21 24 25 26 27 28 29 30 33 40 48 49 50 51 52 55 56 57 58 59 60 61 64 65 66 67 68 69 70 73 80 81 83 84 85 90 91 93 94 95 99 103 107 111 115 119 123 127 131 135 139 143 147 152 156 159 164 165 166 167 174 175 176 13 14 22 23 31 32 34 35 36 37 38 39 53 54 62 63 71 72 74 75 76 77 78 79 82 86 87 88 92 96 97 98 100 101 102 104 105 106 108 109 110 112 113 114 116 117 118 120 121 122 124 125 126 128 129 130 132 133 134 136 137 138 140 141 142 144 145 146 148 149 150 151 153 154 155 157 158 160 161 162 168 169 170 171 172 173 177 178 179 180 181 182 3 4 5 6 41 44 45 46 47 89 2 43</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31G*</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">1 42</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">9.6150000000e-01 1.8190000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">-5.0215460000e-01 1.2342547000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.5700000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">1.9280000000e+00 2.0130000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">-7.1258400000e-02 1.0162966000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.8000000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">163</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">2.2310000000e+00 4.7200000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">-4.9005890000e-01 1.2542684000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.6310000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">6.2960000000e+00 6.3330000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">-6.3564100000e-02 1.0141355000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.8190000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">3</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">1 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">304.7291926 61.5299768 13.9259006 4.1463626 1.3715443</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-10.00000000 -63.80798370 -22.89721740 -8.00632320 -0.88293450</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">467.8437756 79.3992216 25.4035967 6.9954696 1.7860129</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 50.97056820 143.87164600 48.00557530 14.01141800</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="6">0 1 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="6">776.2717190 118.4992254 34.4107276 8.7859563 2.3406228 0.7398386</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="6">5.00000000 93.05954240 266.76863290 70.07258050 17.22908390 0.71053310</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="6">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">3</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">1 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">304.7291926 61.5299768 13.9259006 4.1463626 1.3715443</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-10.00000000 -63.80798370 -22.89721740 -8.00632320 -0.88293450</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">467.8437756 79.3992216 25.4035967 6.9954696 1.7860129</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 50.97056820 143.87164600 48.00557530 14.01141800</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="6">0 1 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="6">776.2717190 118.4992254 34.4107276 8.7859563 2.3406228 0.7398386</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="6">5.00000000 93.05954240 266.76863290 70.07258050 17.22908390 0.71053310</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="6">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">59</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">60</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">61</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">62</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">63</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">64</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">65</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">66</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">67</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">68</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">69</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">70</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">71</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">72</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">73</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">74</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">75</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">76</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">77</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">78</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">79</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">80</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">81</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">82</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">83</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">84</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">85</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">86</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">87</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">88</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">89</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">90</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">91</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">92</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">93</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">94</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">95</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">96</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">97</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">98</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">99</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">100</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">101</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">102</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">103</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">104</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">105</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">106</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">107</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">108</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">109</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">110</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">111</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">112</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">113</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">114</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">115</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">116</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">117</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">118</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">119</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">120</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">121</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">122</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">123</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">124</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">125</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">126</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">127</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">128</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">129</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">130</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">131</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">132</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">133</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">134</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">135</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">136</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">137</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">138</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">139</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">140</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">141</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">142</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">143</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">144</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">145</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">146</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">147</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">148</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">149</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">150</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">151</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">152</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">153</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">154</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">155</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">156</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">157</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">158</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">159</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">160</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">161</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">162</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">163</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">7</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">1 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">94.8130000 165.6440000 30.8317000 10.5841000 3.7704000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-10.00000000 66.27291700 -28.96859500 -12.86633700 -1.71021700</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">128.8391000 120.3786000 63.5622000 18.0695000 3.8142000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 12.85285100 275.67239800 115.67771200 35.06060900</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="6">0 1 2 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="6">216.5263000 46.5723000 147.4685000 48.9869000 13.2096000 3.1831000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="6">5.00000000 7.47948600 613.03200000 280.80068500 107.87882400 15.34395600</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="6">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">164</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">165</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">166</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">167</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">168</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">169</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">170</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">171</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">172</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">173</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">174</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">175</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">176</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">177</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">178</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">179</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">180</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">181</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">182</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 3630 DFT=T Ex+Corr=B97D3 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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">182</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">182</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">182</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">T</scalar>
                           </list>
                        </list>
                     </module>
                  </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= 1048 1053 1062 1066 1078 MxSgAt= 182 MxSgA2= 174.</array>
                     </list>
                  </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= 148240 NPrTT= 904344 LenC2= 80351 LenP2D= 225453.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 4 Len= 56</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1426 RedAO= T EigKep= 3.52D-04 NBF= 1426</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1426 1.00D-06 EigRej= -1.00D+00 NBFU= 1426</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= 1113 1118 1119 1120 1128 MxSgAt= 182 MxSgA2= 172.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="320">-18.66013 -18.65832 -18.65365 -18.65139 -18.64051 -13.98885 -13.96482 -9.96100 -9.90381 -9.90158 -9.89035 -9.88798 -9.88769 -9.88640 -9.88432 -9.88399 -9.88355 -9.88250 -9.87467 -9.87216 -9.86997 -9.86427 -9.86383 -9.86301 -9.84602 -9.84401 -9.84342 -9.84310 -9.84309 -9.84087 -9.84085 -9.84078 -9.84074 -9.84058 -9.84027 -9.83984 -9.83759 -9.83755 -9.83661 -9.83653 -9.83617 -9.83384 -9.83287 -9.83262 -9.83245 -9.83236 -9.83129 -9.83122 -9.83092 -9.82949 -9.82945 -9.82756 -9.82676 -9.82646 -9.82621 -9.82564 -9.82525 -9.82521 -9.82521 -9.82446 -9.82429 -9.82369 -9.82335 -9.82312 -9.82261 -9.82251 -9.82132 -9.82131 -9.82120 -9.82102 -9.82052 -9.82029 -9.81874 -9.81871 -9.81672 -9.81599 -9.81377 -9.81271 -9.81198 -9.81007 -9.80948 -9.80856 -0.93884 -0.91248 -0.85297 -0.84537 -0.84327 -0.83595 -0.82828 -0.82521 -0.82425 -0.80488 -0.79587 -0.78400 -0.70291 -0.70021 -0.69815 -0.69806 -0.68741 -0.68563 -0.68304 -0.67124 -0.66324 -0.64619 -0.64408 -0.63548 -0.63068 -0.62934 -0.62808 -0.62678 -0.62579 -0.61788 -0.61567 -0.61479 -0.61412 -0.61227 -0.60491 -0.60264 -0.59823 -0.58712 -0.58289 -0.57335 -0.57135 -0.55755 -0.55659 -0.55235 -0.54671 -0.54486 -0.54215 -0.53953 -0.53881 -0.53468 -0.53354 -0.53153 -0.53051 -0.52983 -0.52905 -0.52747 -0.52083 -0.51740 -0.51510 -0.50260 -0.49530 -0.48836 -0.48488 -0.46978 -0.45688 -0.45639 -0.45425 -0.45367 -0.44009 -0.43968 -0.43964 -0.43803 -0.43678 -0.43606 -0.43382 -0.42449 -0.42297 -0.42155 -0.41119 -0.39518 -0.39424 -0.38557 -0.38435 -0.38355 -0.38242 -0.37994 -0.36952 -0.36908 -0.36797 -0.36657 -0.36349 -0.36127 -0.35968 -0.35436 -0.35322 -0.35264 -0.35210 -0.34882 -0.34669 -0.34292 -0.33865 -0.33678 -0.33587 -0.33499 -0.33382 -0.32685 -0.32504 -0.32279 -0.31940 -0.31730 -0.31541 -0.31365 -0.31229 -0.31100 -0.31019 -0.30795 -0.30764 -0.30632 -0.30545 -0.30352 -0.30205 -0.30145 -0.30099 -0.30044 -0.29742 -0.29722 -0.29640 -0.29582 -0.29570 -0.29520 -0.29367 -0.29205 -0.29009 -0.28981 -0.28878 -0.28766 -0.28751 -0.28661 -0.28525 -0.28447 -0.28431 -0.28334 -0.28266 -0.28092 -0.28054 -0.27981 -0.27822 -0.27767 -0.27668 -0.27627 -0.27530 -0.27424 -0.27350 -0.27241 -0.27174 -0.27016 -0.26824 -0.26584 -0.26288 -0.26261 -0.26187 -0.25970 -0.25718 -0.25678 -0.25648 -0.25534 -0.25421 -0.24921 -0.24812 -0.24709 -0.24644 -0.24534 -0.24398 -0.24333 -0.24230 -0.24088 -0.23976 -0.23799 -0.23556 -0.23412 -0.23317 -0.23170 -0.23024 -0.22990 -0.22857 -0.22827 -0.22741 -0.22546 -0.22164 -0.21797 -0.21695 -0.21683 -0.21536 -0.21459 -0.21348 -0.21211 -0.20986 -0.20873 -0.20455 -0.20210 -0.19883 -0.19689 -0.19587 -0.19485 -0.19345 -0.18770 -0.18717 -0.18592 -0.18334 -0.17889 -0.17477 -0.16996 -0.16808 -0.16531 -0.16288 -0.16115 -0.15774 -0.15239 -0.15087 -0.14486 -0.14385 -0.14210 -0.13976 -0.13535 -0.13343 -0.12913 -0.12902 -0.12577 -0.12170 -0.11957 -0.11865 -0.11103 -0.10414 -0.10192 -0.10002 -0.08743 -0.08527 -0.08296</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="1101">0.03691 0.04084 0.04934 0.05076 0.05109 0.05668 0.05882 0.06120 0.06265 0.06555 0.06790 0.07230 0.07331 0.07644 0.07790 0.11005 0.11205 0.11620 0.12518 0.12946 0.13273 0.13898 0.14046 0.14140 0.14247 0.14515 0.14636 0.15063 0.15331 0.15421 0.15489 0.15639 0.15793 0.15802 0.15922 0.16145 0.16225 0.16335 0.16599 0.16845 0.17007 0.17104 0.17121 0.17225 0.17396 0.17472 0.17528 0.17658 0.17706 0.17889 0.17986 0.18096 0.18149 0.18416 0.18482 0.18525 0.18635 0.18793 0.18843 0.18966 0.19325 0.19388 0.19414 0.19520 0.19556 0.19860 0.20037 0.20085 0.20258 0.20323 0.20451 0.20545 0.20719 0.20775 0.21132 0.21245 0.21568 0.21603 0.21695 0.21735 0.21857 0.22098 0.22173 0.22251 0.22407 0.22539 0.22579 0.22797 0.22844 0.22956 0.22991 0.23072 0.23188 0.23355 0.23426 0.23447 0.23562 0.23785 0.23844 0.23990 0.24064 0.24306 0.24381 0.24520 0.24618 0.24920 0.24952 0.25077 0.25352 0.25418 0.25793 0.25924 0.26007 0.26142 0.26284 0.26561 0.26777 0.26992 0.27285 0.27441 0.27601 0.27724 0.27811 0.27920 0.28140 0.28165 0.28383 0.28539 0.28638 0.28784 0.28815 0.29028 0.29456 0.29571 0.29712 0.29887 0.29942 0.29985 0.30187 0.30355 0.30415 0.30596 0.30778 0.31032 0.31333 0.31396 0.31540 0.31746 0.31829 0.32047 0.32208 0.32444 0.32579 0.32739 0.32823 0.32905 0.33105 0.33408 0.33621 0.33822 0.33951 0.34104 0.34627 0.34881 0.35055 0.35411 0.35527 0.35864 0.36592 0.36870 0.37606 0.38045 0.38470 0.38709 0.39150 0.39487 0.39716 0.39866 0.39970 0.40179 0.40283 0.40411 0.40518 0.40895 0.41198 0.41424 0.41555 0.41642 0.41801 0.41825 0.42069 0.42201 0.42511 0.42681 0.42781 0.42931 0.43393 0.43583 0.43707 0.44006 0.44305 0.44488 0.45054 0.46215 0.47272 0.47779 0.48899 0.49759 0.50025 0.50048 0.50389 0.50589 0.50855 0.51173 0.51595 0.51864 0.51888 0.52045 0.52216 0.53108 0.53802 0.54047 0.54380 0.54698 0.54938 0.55160 0.55383 0.55618 0.55971 0.56183 0.56504 0.56636 0.56656 0.56836 0.56989 0.57177 0.57316 0.57526 0.57700 0.57968 0.58033 0.58222 0.58437 0.58620 0.58745 0.58774 0.58909 0.59132 0.59256 0.59419 0.59520 0.59564 0.59834 0.59968 0.60160 0.60267 0.60451 0.60486 0.60613 0.60815 0.61124 0.61188 0.61264 0.61482 0.61614 0.61669 0.62100 0.62215 0.62527 0.62568 0.62725 0.62897 0.63034 0.63217 0.63410 0.63598 0.63750 0.63780 0.63937 0.64227 0.64311 0.64454 0.64539 0.64779 0.64971 0.65051 0.65201 0.65289 0.65541 0.65637 0.65750 0.65830 0.66042 0.66126 0.66263 0.66382 0.66667 0.66827 0.67030 0.67088 0.67313 0.67680 0.67909 0.68318 0.68441 0.68547 0.68814 0.69024 0.69316 0.69409 0.69486 0.69877 0.69957 0.70254 0.70295 0.70732 0.70911 0.71018 0.71270 0.71417 0.71619 0.71672 0.72095 0.72226 0.72535 0.72693 0.72847 0.72986 0.73208 0.73430 0.73683 0.73878 0.74136 0.74236 0.74435 0.74665 0.74832 0.74905 0.75243 0.75500 0.75732 0.75814 0.75997 0.76215 0.76441 0.76593 0.76639 0.76897 0.76979 0.77174 0.77232 0.77341 0.77536 0.77677 0.77836 0.78206 0.78312 0.78454 0.78604 0.78730 0.78871 0.79031 0.79306 0.79420 0.79869 0.80026 0.80093 0.80436 0.80467 0.80591 0.80897 0.80986 0.81096 0.81269 0.81437 0.81724 0.81932 0.82030 0.82070 0.82288 0.82496 0.82748 0.82858 0.83146 0.83406 0.83648 0.83966 0.84094 0.84187 0.84475 0.84591 0.84757 0.84940 0.85339 0.85742 0.85959 0.86147 0.86462 0.86698 0.86725 0.87110 0.87148 0.87221 0.87370 0.87574 0.87723 0.87897 0.88036 0.88105 0.88410 0.88538 0.88724 0.88747 0.89016 0.89058 0.89157 0.89378 0.89509 0.89612 0.89820 0.89901 0.90019 0.90265 0.90470 0.90561 0.90826 0.91118 0.91266 0.91383 0.91467 0.91519 0.91843 0.91912 0.92008 0.92150 0.92225 0.92473 0.92538 0.92609 0.92781 0.92992 0.93197 0.93594 0.93612 0.93731 0.93932 0.94251 0.94402 0.94501 0.94779 0.94966 0.95119 0.95364 0.95567 0.95703 0.95743 0.95864 0.95947 0.96061 0.96314 0.96460 0.96536 0.96753 0.96872 0.96959 0.97021 0.97380 0.97477 0.97738 0.97950 0.98176 0.98348 0.98642 0.98806 0.98954 0.99385 0.99608 0.99862 1.00150 1.00329 1.00609 1.01006 1.01026 1.01519 1.01979 1.02044 1.02152 1.02537 1.02761 1.02813 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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">14.8241 -35.8461 14.2064</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">41.3100</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-654.8817 -888.5414 -638.9486</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">119.6799 -67.0990 135.5133</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">72.5755 -161.0841 88.5086 119.6799 -67.0990 135.5133</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4402.0771 -14549.9419 3764.4327 2392.0368 -4417.7556 1616.0473 1699.2051 -4431.1151 2502.3909 -615.7904</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-90002.4356 -227540.4763 -48120.9849 38768.8277 -20653.6967 46491.7552 45700.2967 -20331.2293 34345.7971 -52109.0482 -25110.0060 -46172.3719 13897.7182 -11654.3824 15360.4419</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Al"
                                 id="a1"
                                 x3="-5.979623"
                                 y3="7.683316"
                                 z3="-3.436088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-7.947983"
                                 y3="8.340859"
                                 z3="-3.881702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.901495"
                                 y3="8.934061"
                                 z3="-2.09634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.558246"
                                 y3="6.051508"
                                 z3="-2.918325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.091393"
                                 y3="7.314516"
                                 z3="-2.978286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.516232"
                                 y3="7.864714"
                                 z3="-5.181989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.71534"
                                 y3="9.909277"
                                 z3="-1.678296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.560164"
                                 y3="10.422734"
                                 z3="-0.36438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-7.382367"
                                 y3="11.473901"
                                 z3="0.051219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-8.381283"
                                 y3="12.0239"
                                 z3="-0.768466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-8.555417"
                                 y3="11.464821"
                                 z3="-2.038225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.737949"
                                 y3="10.427507"
                                 z3="-2.503801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-7.25011"
                                 y3="11.866682"
                                 z3="1.060778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-9.346556"
                                 y3="11.841369"
                                 z3="-2.688587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.138248"
                                 y3="8.313145"
                                 z3="-6.275043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-7.545677"
                                 y3="8.387148"
                                 z3="-6.359688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-8.151315"
                                 y3="8.908208"
                                 z3="-7.511103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.396822"
                                 y3="9.334112"
                                 z3="-8.608061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.997907"
                                 y3="9.224178"
                                 z3="-8.518649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.354915"
                                 y3="8.726752"
                                 z3="-7.38349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.874123"
                                 y3="7.796444"
                                 z3="-2.836354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-9.240373"
                                 y3="8.969334"
                                 z3="-7.549284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.386097"
                                 y3="9.542619"
                                 z3="-9.364705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.784024"
                                 y3="5.508381"
                                 z3="-2.838744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-8.960125"
                                 y3="6.294486"
                                 z3="-2.838767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-10.216681"
                                 y3="5.67426"
                                 z3="-2.78298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-10.34922"
                                 y3="4.286709"
                                 z3="-2.698828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-9.170212"
                                 y3="3.523247"
                                 z3="-2.681486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.898255"
                                 y3="4.096285"
                                 z3="-2.749882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.956261"
                                 y3="9.842059"
                                 z3="-3.871205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-11.109899"
                                 y3="6.301022"
                                 z3="-2.79722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-9.243522"
                                 y3="2.436222"
                                 z3="-2.617591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.377888"
                                 y3="7.849469"
                                 z3="-5.230898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.318029"
                                 y3="6.755134"
                                 z3="-5.192782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-9.437777"
                                 y3="8.113252"
                                 z3="-5.376709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.916197"
                                 y3="10.192878"
                                 z3="-4.281255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.50354"
                                 y3="8.157437"
                                 z3="-1.871027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-9.873565"
                                 y3="8.234504"
                                 z3="-2.98605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.173289"
                                 y3="10.156868"
                                 z3="-4.573322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-3.167025"
                                 y3="8.151365"
                                 z3="-2.98569">
                              <property dictRef="g:atomicType">
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                           <bond atomRefs2="a61 a78" order="S"/>
                           <bond atomRefs2="a61 a77" order="S"/>
                           <bond atomRefs2="a64 a69" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a66 a67" order="S"/>
                           <bond atomRefs2="a66 a71" order="S"/>
                           <bond atomRefs2="a67 a143" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a68 a72" order="S"/>
                           <bond atomRefs2="a69 a127" order="S"/>
                           <bond atomRefs2="a70 a164" order="S"/>
                           <bond atomRefs2="a70 a76" order="S"/>
                           <bond atomRefs2="a70 a79" order="S"/>
                           <bond atomRefs2="a73 a75" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a80 a83" order="S"/>
                           <bond atomRefs2="a80 a152" order="S"/>
                           <bond atomRefs2="a80 a82" order="S"/>
                           <bond atomRefs2="a81 a152" order="S"/>
                           <bond atomRefs2="a81 a85" order="S"/>
                           <bond atomRefs2="a81 a165" order="S"/>
                           <bond atomRefs2="a81 a173" order="S"/>
                           <bond atomRefs2="a83 a84" order="S"/>
                           <bond atomRefs2="a83 a147" order="S"/>
                           <bond atomRefs2="a84 a85" order="S"/>
                           <bond atomRefs2="a84 a151" order="S"/>
                           <bond atomRefs2="a84 a86" order="S"/>
                           <bond atomRefs2="a85 a87" order="S"/>
                           <bond atomRefs2="a85 a88" order="S"/>
                           <bond atomRefs2="a89 a90" order="S"/>
                           <bond atomRefs2="a90 a91" order="S"/>
                           <bond atomRefs2="a90 a156" order="S"/>
                           <bond atomRefs2="a90 a92" order="S"/>
                           <bond atomRefs2="a91 a163" order="S"/>
                           <bond atomRefs2="a91 a94" order="S"/>
                           <bond atomRefs2="a91 a159" order="S"/>
                           <bond atomRefs2="a93 a156" order="S"/>
                           <bond atomRefs2="a93 a95" order="S"/>
                           <bond atomRefs2="a93 a174" order="S"/>
                           <bond atomRefs2="a93 a182" order="S"/>
                           <bond atomRefs2="a94 a95" order="S"/>
                           <bond atomRefs2="a94 a96" order="S"/>
                           <bond atomRefs2="a94 a155" order="S"/>
                           <bond atomRefs2="a95 a98" order="S"/>
                           <bond atomRefs2="a95 a97" order="S"/>
                           <bond atomRefs2="a99 a101" order="S"/>
                           <bond atomRefs2="a99 a102" order="S"/>
                           <bond atomRefs2="a99 a100" order="S"/>
                           <bond atomRefs2="a103 a105" order="S"/>
                           <bond atomRefs2="a103 a104" order="S"/>
                           <bond atomRefs2="a103 a106" order="S"/>
                           <bond atomRefs2="a107 a108" order="S"/>
                           <bond atomRefs2="a107 a109" order="S"/>
                           <bond atomRefs2="a107 a110" order="S"/>
                           <bond atomRefs2="a111 a113" order="S"/>
                           <bond atomRefs2="a111 a112" order="S"/>
                           <bond atomRefs2="a111 a114" order="S"/>
                           <bond atomRefs2="a115 a116" order="S"/>
                           <bond atomRefs2="a115 a118" order="S"/>
                           <bond atomRefs2="a115 a117" order="S"/>
                           <bond atomRefs2="a119 a121" order="S"/>
                           <bond atomRefs2="a119 a122" order="S"/>
                           <bond atomRefs2="a119 a120" order="S"/>
                           <bond atomRefs2="a123 a125" order="S"/>
                           <bond atomRefs2="a123 a126" order="S"/>
                           <bond atomRefs2="a123 a124" order="S"/>
                           <bond atomRefs2="a127 a129" order="S"/>
                           <bond atomRefs2="a127 a128" order="S"/>
                           <bond atomRefs2="a127 a130" order="S"/>
                           <bond atomRefs2="a131 a133" order="S"/>
                           <bond atomRefs2="a131 a132" order="S"/>
                           <bond atomRefs2="a131 a134" order="S"/>
                           <bond atomRefs2="a135 a136" order="S"/>
                           <bond atomRefs2="a135 a138" order="S"/>
                           <bond atomRefs2="a135 a137" order="S"/>
                           <bond atomRefs2="a139 a141" order="S"/>
                           <bond atomRefs2="a139 a140" order="S"/>
                           <bond atomRefs2="a139 a142" order="S"/>
                           <bond atomRefs2="a143 a145" order="S"/>
                           <bond atomRefs2="a143 a144" order="S"/>
                           <bond atomRefs2="a143 a146" order="S"/>
                           <bond atomRefs2="a147 a150" order="S"/>
                           <bond atomRefs2="a147 a148" order="S"/>
                           <bond atomRefs2="a147 a149" order="S"/>
                           <bond atomRefs2="a152 a154" order="S"/>
                           <bond atomRefs2="a152 a153" order="S"/>
                           <bond atomRefs2="a156 a157" order="S"/>
                           <bond atomRefs2="a156 a158" order="S"/>
                           <bond atomRefs2="a159 a162" order="S"/>
                           <bond atomRefs2="a159 a160" order="S"/>
                           <bond atomRefs2="a159 a161" order="S"/>
                           <bond atomRefs2="a165 a167" order="S"/>
                           <bond atomRefs2="a165 a166" order="S"/>
                           <bond atomRefs2="a166 a168" order="S"/>
                           <bond atomRefs2="a166 a169" order="S"/>
                           <bond atomRefs2="a167 a170" order="S"/>
                           <bond atomRefs2="a167 a172" order="S"/>
                           <bond atomRefs2="a167 a171" order="S"/>
                           <bond atomRefs2="a174 a176" order="S"/>
                           <bond atomRefs2="a174 a175" order="S"/>
                           <bond atomRefs2="a175 a178" order="S"/>
                           <bond atomRefs2="a175 a177" order="S"/>
                           <bond atomRefs2="a176 a180" order="S"/>
                           <bond atomRefs2="a176 a179" order="S"/>
                           <bond atomRefs2="a176 a181" order="S"/>
                        </bondArray>
                        <formula concise="C 75 H 92 Al 2 Cl 1 N 2 O 10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1178.2259760000018</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/2C27H30NO3.C21H32ClO4.2Al/c2*1-16-7-19(4)25(29)22(10-16)13-28(14-23-11-17(2)8-20(5)26(23)30)15-24-12-18(3)9-21(6)27(24)31;1-13(2)15-7-9-20(5,22)17(11-15)25-19(23)26-18-12-16(14(3)4)8-10-21(18,6)24;;/h2*7-12H,13-15H2,1-6H3;15-18H,1,3,7-12H2,2,4-6H3;;/q2*-3;-2;2*+4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:103,107,111,99,119,115,28,19,9,26,17,11,21,33,30,27,18,10,29,20,8,25,16,12,24,15,7,2,4,6,3;131,139,143,123,135,127,50,59,68,52,57,66,70,73,61,51,58,67,49,60,69,164,56,65,48,55,64,43,44,47,45;175,176,166,167,159,147,95,85,94,84,156,152,174,165,93,81,90,80,40,91,83,163,5,46,89,41;1;42/E:2*(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)(29,30,31);;;/CRV:2*7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29-1,30-1,31-1;1.3,3.3,13.3,14.3,19.3,23-1,24-1;;/rA:182Al4NOOOOC3C3C3C3C3C3HHC3C3C3C3C3C3CHHC3C3C3C3C3C3CHHCHHHHHHC3OAl4NOOOOC3C3C3C3C3HHC3C3C3C3C3C3CHHC3C3C3C3C3C3CHHCHHHHHHCCHCCCHHHOCCHCCCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHHCHHCHHHClC3C3C3CHHHHHHC3C3CHHHHHH/rB:;s1;s1;s1;s1;s3;s7;s8;s9;s10;s7s11;s9;s11;s6;s15;s16;s17;s18;s15s19;s2;s17;s19;s4;s21s24;s25;s26;s27;s24s28;s2s12;s26;s28;s2s16;s33;s33;s30;s21;s21;s30;s5;s40;;;s42;s42;s42;s42;s44;s48;s49;s50;s51;s50;s52;s47;s55;s56;s57;s58;s55s59;s43;s57;s59;s45;s61s64;s65;s66;s67;s64s68;s43;s66;s68;s43s56;s73;s73;s70;s61;s61;s70;s41;;s80;s46s80;s83;s81s84;s84;s85;s85;s40;s89;s90;s90;;s91;s93s94;s94;s95;s95;s29;s99;s99;s99;s27;s103;s103;s103;s18;s107;s107;s107;s10;s111;s111;s111;s8;s115;s115;s115;s20;s119;s119;s119;s49;s123;s123;s123;s69;s127;s127;s127;s51;s131;s131;s131;s60;s135;s135;s135;s58;s139;s139;s139;s67;s143;s143;s143;s83;s147;s147;s147;s84;s80s81;s152;s152;s94;s90s93;s156;s156;s91;s159;s159;s159;s91;s48s52s70;s81;s165;s165;s166;s166;s167;s167;s167;s81;s93;s174;s174;s175;s175;s176;s176;s176;s93;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0273817 0.0124130 0.0111982</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Al"
                                 id="a1"
                                 x3="-5.679308"
                                 y3="7.861404"
                                 z3="-4.01193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-7.816436"
                                 y3="8.182307"
                                 z3="-3.562823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.294321"
                                 y3="8.826526"
                                 z3="-2.510363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.01413"
                                 y3="6.080407"
                                 z3="-3.982653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.838774"
                                 y3="7.490166"
                                 z3="-4.187411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.921537"
                                 y3="8.713489"
                                 z3="-5.585942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.975105"
                                 y3="9.432494"
                                 z3="-1.532539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.31032"
                                 y3="9.765364"
                                 z3="-0.319591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.042034"
                                 y3="10.376973"
                                 z3="0.708078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.409535"
                                 y3="10.678866"
                                 z3="0.592817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-8.039862"
                                 y3="10.370172"
                                 z3="-0.621911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.343502"
                                 y3="9.775033"
                                 z3="-1.681849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-5.520609"
                                 y3="10.625563"
                                 z3="1.637847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-9.09907"
                                 y3="10.609266"
                                 z3="-0.756852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.935187"
                                 y3="9.356276"
                                 z3="-6.170073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.289237"
                                 y3="9.090942"
                                 z3="-5.846194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-9.316312"
                                 y3="9.807558"
                                 z3="-6.479291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-9.046464"
                                 y3="10.774999"
                                 z3="-7.456452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.696357"
                                 y3="11.026729"
                                 z3="-7.767846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.641559"
                                 y3="10.349672"
                                 z3="-7.145852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.273112"
                                 y3="7.175211"
                                 z3="-2.556746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-10.353464"
                                 y3="9.596427"
                                 z3="-6.200959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-7.457175"
                                 y3="11.789457"
                                 z3="-8.515494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.080699"
                                 y3="5.304999"
                                 z3="-3.769071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-8.223029"
                                 y3="5.760183"
                                 z3="-3.065594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-9.304007"
                                 y3="4.891382"
                                 z3="-2.851209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-9.289072"
                                 y3="3.566816"
                                 z3="-3.307229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.161173"
                                 y3="3.141718"
                                 z3="-4.034958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.069031"
                                 y3="3.979292"
                                 z3="-4.286034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-8.014648"
                                 y3="9.556582"
                                 z3="-3.010122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-10.179379"
                                 y3="5.265827"
                                 z3="-2.311776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.138928"
                                 y3="2.12227"
                                 z3="-4.432144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.604758"
                                 y3="8.031782"
                                 z3="-4.826777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.376391"
                                 y3="7.030384"
                                 z3="-5.215858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-9.68227"
                                 y3="8.046551"
                                 z3="-4.578991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-9.099371"
                                 y3="9.755063"
                                 z3="-2.925609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.633333"
                                 y3="7.309318"
                                 z3="-1.674558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-9.304139"
                                 y3="7.426015"
                                 z3="-2.244472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.618251"
                                 y3="10.253583"
                                 z3="-3.761625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-2.860856"
                                 y3="8.328386"
                                 z3="-4.07433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-1.875151"
                                 y3="8.209725"
                                 z3="-3.339927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Al"
                                 id="a42"
                                 x3="1.030799"
                                 y3="4.254766"
                                 z3="-0.212909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a68 a72" order="S"/>
                           <bond atomRefs2="a69 a127" order="S"/>
                           <bond atomRefs2="a70 a164" order="S"/>
                           <bond atomRefs2="a70 a76" order="S"/>
                           <bond atomRefs2="a70 a79" order="S"/>
                           <bond atomRefs2="a73 a75" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a80 a152" order="S"/>
                           <bond atomRefs2="a80 a83" order="S"/>
                           <bond atomRefs2="a80 a82" order="S"/>
                           <bond atomRefs2="a81 a85" order="S"/>
                           <bond atomRefs2="a81 a152" order="S"/>
                           <bond atomRefs2="a81 a165" order="S"/>
                           <bond atomRefs2="a81 a173" order="S"/>
                           <bond atomRefs2="a83 a84" order="S"/>
                           <bond atomRefs2="a83 a147" order="S"/>
                           <bond atomRefs2="a84 a85" order="S"/>
                           <bond atomRefs2="a84 a86" order="S"/>
                           <bond atomRefs2="a84 a151" order="S"/>
                           <bond atomRefs2="a85 a87" order="S"/>
                           <bond atomRefs2="a85 a88" order="S"/>
                           <bond atomRefs2="a89 a90" order="S"/>
                           <bond atomRefs2="a90 a91" order="S"/>
                           <bond atomRefs2="a90 a156" order="S"/>
                           <bond atomRefs2="a90 a92" order="S"/>
                           <bond atomRefs2="a91 a94" order="S"/>
                           <bond atomRefs2="a91 a159" order="S"/>
                           <bond atomRefs2="a93 a156" order="S"/>
                           <bond atomRefs2="a93 a95" order="S"/>
                           <bond atomRefs2="a93 a174" order="S"/>
                           <bond atomRefs2="a93 a182" order="S"/>
                           <bond atomRefs2="a94 a95" order="S"/>
                           <bond atomRefs2="a94 a155" order="S"/>
                           <bond atomRefs2="a94 a96" order="S"/>
                           <bond atomRefs2="a95 a98" order="S"/>
                           <bond atomRefs2="a95 a97" order="S"/>
                           <bond atomRefs2="a99 a100" order="S"/>
                           <bond atomRefs2="a99 a102" order="S"/>
                           <bond atomRefs2="a99 a101" order="S"/>
                           <bond atomRefs2="a103 a105" order="S"/>
                           <bond atomRefs2="a103 a104" order="S"/>
                           <bond atomRefs2="a103 a106" order="S"/>
                           <bond atomRefs2="a107 a109" order="S"/>
                           <bond atomRefs2="a107 a108" order="S"/>
                           <bond atomRefs2="a107 a110" order="S"/>
                           <bond atomRefs2="a111 a112" order="S"/>
                           <bond atomRefs2="a111 a113" order="S"/>
                           <bond atomRefs2="a111 a114" order="S"/>
                           <bond atomRefs2="a115 a118" order="S"/>
                           <bond atomRefs2="a115 a116" order="S"/>
                           <bond atomRefs2="a115 a117" order="S"/>
                           <bond atomRefs2="a119 a120" order="S"/>
                           <bond atomRefs2="a119 a122" order="S"/>
                           <bond atomRefs2="a119 a121" order="S"/>
                           <bond atomRefs2="a123 a125" order="S"/>
                           <bond atomRefs2="a123 a124" order="S"/>
                           <bond atomRefs2="a123 a126" order="S"/>
                           <bond atomRefs2="a127 a129" order="S"/>
                           <bond atomRefs2="a127 a128" order="S"/>
                           <bond atomRefs2="a127 a130" order="S"/>
                           <bond atomRefs2="a131 a133" order="S"/>
                           <bond atomRefs2="a131 a132" order="S"/>
                           <bond atomRefs2="a131 a134" order="S"/>
                           <bond atomRefs2="a135 a136" order="S"/>
                           <bond atomRefs2="a135 a137" order="S"/>
                           <bond atomRefs2="a135 a138" order="S"/>
                           <bond atomRefs2="a139 a141" order="S"/>
                           <bond atomRefs2="a139 a140" order="S"/>
                           <bond atomRefs2="a139 a142" order="S"/>
                           <bond atomRefs2="a143 a145" order="S"/>
                           <bond atomRefs2="a143 a144" order="S"/>
                           <bond atomRefs2="a143 a146" order="S"/>
                           <bond atomRefs2="a147 a149" order="S"/>
                           <bond atomRefs2="a147 a150" order="S"/>
                           <bond atomRefs2="a147 a148" order="S"/>
                           <bond atomRefs2="a152 a154" order="S"/>
                           <bond atomRefs2="a152 a153" order="S"/>
                           <bond atomRefs2="a156 a157" order="S"/>
                           <bond atomRefs2="a156 a158" order="S"/>
                           <bond atomRefs2="a159 a162" order="S"/>
                           <bond atomRefs2="a159 a160" order="S"/>
                           <bond atomRefs2="a159 a161" order="S"/>
                           <bond atomRefs2="a165 a167" order="S"/>
                           <bond atomRefs2="a165 a166" order="S"/>
                           <bond atomRefs2="a166 a168" order="S"/>
                           <bond atomRefs2="a166 a169" order="S"/>
                           <bond atomRefs2="a167 a170" order="S"/>
                           <bond atomRefs2="a167 a172" order="S"/>
                           <bond atomRefs2="a167 a171" order="S"/>
                           <bond atomRefs2="a174 a176" order="S"/>
                           <bond atomRefs2="a174 a175" order="S"/>
                           <bond atomRefs2="a175 a178" order="S"/>
                           <bond atomRefs2="a175 a177" order="S"/>
                           <bond atomRefs2="a176 a180" order="S"/>
                           <bond atomRefs2="a176 a179" order="S"/>
                           <bond atomRefs2="a176 a181" order="S"/>
                        </bondArray>
                        <formula concise="C 75 H 92 Al 2 Cl 1 N 2 O 10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1178.2259760000018</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/2C27H30NO3.C11H16O3.C10H16O.2Al.Cl/c2*1-16-7-19(4)25(29)22(10-16)13-28(14-23-11-17(2)8-20(5)26(23)30)15-24-12-18(3)9-21(6)27(24)31;1-7(2)9-5-4-8(3)10(6-9)14-11(12)13;1-7(2)8-4-5-10(3)9(6-8)11-10;;;/h2*7-12H,13-15H2,1-6H3;9-10H,1,4-6H2,2-3H3;8-9H,1,4-6H2,2-3H3;;;/q2*-3;-1;;+3;+4;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:103,107,111,99,119,115,28,19,9,26,17,11,21,33,30,27,18,10,29,20,8,25,16,12,24,15,7,2,4,6,3;131,139,143,123,135,127,50,59,68,52,57,66,70,73,61,51,58,67,49,60,69,164,56,65,48,55,64,43,44,47,45;175,176,159,94,95,156,174,91,93,90,40,5,41,89;166,167,147,85,84,152,165,81,80,83,46;42;1;163/E:2*(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)(29,30,31);(12,13);;;;/CRV:2*7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29-1,30-1,31-1;1.3,7.3,8.3,11.3,12-1,13.1;1.3,7.3;;;/rA:182Al4NOOOOC3C3C3C3C3C3HHC3C3C3C3C3C3CHHC3C3C3C3C3C3CHHCHHHHHHC3O1Al4NOOO3OC3C3C3C3C3HHC3C3C3C3C3C3CHHC3C3C3C3C3C3CHHCHHHHHHCCHCCCHHHOCC3HCCCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHHCHHCHHHCl0C3C3C3CHHHHHHC3C3CHHHHHH/rB:;s1;s1;s1;s1;s3;s7;s8;s9;s10;s7s11;s9;s11;s6;s15;s16;s17;s18;s15s19;s2;s17;s19;s4;s21s24;s25;s26;s27;s24s28;s2s12;s26;s28;s2s16;s33;s33;s30;s21;s21;s30;s5;s40;;;s42;s42;s42;s42;s44;s48;s49;s50;s51;s50;s52;s47;s55;s56;s57;s58;s55s59;s43;s57;s59;s45;s61s64;s65;s66;s67;s64s68;s43;s66;s68;s43s56;s73;s73;s70;s61;s61;s70;s46;;s80;s46s80;s83;s81s84;s84;s85;s85;s40;s89;s90;s90;;s91;s93s94;s94;s95;s95;s29;s99;s99;s99;s27;s103;s103;s103;s18;s107;s107;s107;s10;s111;s111;s111;s8;s115;s115;s115;s20;s119;s119;s119;s49;s123;s123;s123;s69;s127;s127;s127;s51;s131;s131;s131;s60;s135;s135;s135;s58;s139;s139;s139;s67;s143;s143;s143;s83;s147;s147;s147;s84;s80s81;s152;s152;s94;s90s93;s156;s156;s91;s159;s159;s159;;s48s52s70;s81;s165;s165;s166;s166;s167;s167;s167;s81;s93;s174;s174;s175;s175;s176;s176;s176;s93;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0270833 0.0127287 0.0111780</array>
                  </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">-3789.99378405089</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3789.12289706386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.870886987028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3788.85630627713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.266590786727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3791.90777446040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.051468183265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3791.97582281722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068048356825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.28247118120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.306648363974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.30327688166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020805700460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.30591652260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002639640945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.30665875430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000742231703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.30671358647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054832162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.30698112640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267539934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.30701245209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031325686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.30698528270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027169386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.30707807196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092789258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.30708252535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004453395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.30708266276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.30708266627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.30708266742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.30708266734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000073</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">-3792.30708267</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.759762279413e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.359533968167e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.868355048132e+04</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">IVT=     6913655 IEndB=     6913655 NGot=  2952790016 MDV=  2948183684</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2948183684 LenY=  2945893002</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">Fock matrices will be formed incrementally for  20 cycles.</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">2.02107906e+00 -9.73501540e+00 2.45986928e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="182">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="182">13 7 8 8 8 8 6 6 6 6 6 6 1 1 6 6 6 6 6 6 6 1 1 6 6 6 6 6 6 6 1 1 6 1 1 1 1 1 1 6 8 13 7 8 8 8 8 6 6 6 6 6 1 1 6 6 6 6 6 6 6 1 1 6 6 6 6 6 6 6 1 1 6 1 1 1 1 1 1 6 6 1 6 6 6 1 1 1 8 6 6 1 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 6 1 1 1 6 1 1 6 1 1 1 17 6 6 6 6 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001836917 0.000713813 -0.000593599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000287134 0.000133360 -0.000009924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003439973 -0.004936538 -0.002650939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005452961 0.003654253 -0.001103925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007598982 -0.006290880 -0.000466005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002831016 -0.002187417 0.006526640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000367277 -0.000274699 -0.001187476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000945709 -0.000440853 0.000596430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230036 0.000252817 0.000730202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000821243 0.001205629 0.000638457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000539146 -0.000033873 -0.000636713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000800205 -0.000266159 -0.001252461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000182495 0.000681852 0.001601432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001307778 0.000678419 -0.001035906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001191963 0.000373867 0.000348268</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000602900 0.000070200 0.000866167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000715273 0.000455694 0.001068918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000533821 0.000188426 0.000626103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000909667 -0.001099282 -0.000754555</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000119423 0.000425583 0.000914252</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000706206 -0.001634881 -0.000686511</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001461638 0.000453390 -0.000589418</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000907737 -0.001723797 0.000897441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079204 -0.001569711 0.000202440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001150470 0.000382113 -0.001049965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000070434 0.000672681 -0.000318860</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000476558 -0.001372259 0.000837056</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001329628 0.000095867 -0.001400370</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000132219 -0.001280747 0.000323876</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000941070 -0.000691727 0.000199018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001268175 -0.000858936 0.001106499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001070710 -0.001547134 0.000335696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020906 0.001744017 0.000889770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000609688 0.000484986 -0.001561120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001826675 -0.000475978 0.000831021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001280722 -0.000789836 0.000547837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001451123 0.002695381 0.001265781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000782550 -0.001631829 -0.000685664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000573330 -0.001065482 0.000385256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000306622 -0.001951007 0.000205182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001506428 -0.000458034 -0.001050610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001070301 0.001308235 -0.000769144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000855580 0.001096856 0.001268130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001537618 0.000117932 -0.001312791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000412901 -0.001470616 0.000912889</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.007598982</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001307929</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">-3792.33122850949</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.33122916126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000651773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.33122915648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.33122916279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3792.33122916209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000706</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">-3792.33122916</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">5</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.759120378025e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.355064584217e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.866199642537e+04</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">IVT=     6913655 IEndB=     6913655 NGot=  2952790016 MDV=  2948183684</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2948183684 LenY=  2945893002</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">Fock matrices will be formed incrementally for  20 cycles.</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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2381930.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2014-07-30T17:08:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.83226249e+00 -1.41029352e+01 5.58923051e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="320">-18.67645 -18.64860 -18.64630 -18.64317 -18.60419 -13.98877 -13.95281 -10.04017 -9.93393 -9.93188 -9.89218 -9.89133 -9.88729 -9.88619 -9.88615 -9.88216 -9.88132 -9.86523 -9.86375 -9.86161 -9.85913 -9.85445 -9.85415 -9.85366 -9.85285 -9.85265 -9.85062 -9.84829 -9.84626 -9.84540 -9.84493 -9.84382 -9.84306 -9.84287 -9.84186 -9.84148 -9.84081 -9.84071 -9.84019 -9.83992 -9.83891 -9.83833 -9.83813 -9.83809 -9.83808 -9.83475 -9.83415 -9.83368 -9.83253 -9.82922 -9.82855 -9.82794 -9.82704 -9.82505 -9.82410 -9.82290 -9.82022 -9.82002 -9.81931 -9.81661 -9.81610 -9.81605 -9.81574 -9.81541 -9.81479 -9.81466 -9.81459 -9.81365 -9.81305 -9.81274 -9.81227 -9.81117 -9.81104 -9.80971 -9.80834 -9.80760 -9.80716 -9.80195 -9.79929 -9.79520 -9.79449 -9.79357 -0.99986 -0.90714 -0.88963 -0.85522 -0.84800 -0.84425 -0.82424 -0.81690 -0.81559 -0.80520 -0.78212 -0.77287 -0.73635 -0.70672 -0.70218 -0.69873 -0.68563 -0.68021 -0.67864 -0.67545 -0.66120 -0.64894 -0.64523 -0.64487 -0.63537 -0.63430 -0.63013 -0.62530 -0.62273 -0.62169 -0.61996 -0.61943 -0.61651 -0.61029 -0.60822 -0.60501 -0.59512 -0.58819 -0.57784 -0.57610 -0.57234 -0.57119 -0.55525 -0.55330 -0.55109 -0.54933 -0.54831 -0.54236 -0.53880 -0.53722 -0.53373 -0.53334 -0.52988 -0.52733 -0.52510 -0.52251 -0.52190 -0.51297 -0.50975 -0.50682 -0.50395 -0.49240 -0.48359 -0.47620 -0.47055 -0.46021 -0.45736 -0.45396 -0.44819 -0.44294 -0.44144 -0.43701 -0.43231 -0.43077 -0.42835 -0.42763 -0.42137 -0.41705 -0.41490 -0.41010 -0.40900 -0.39591 -0.39287 -0.38614 -0.38506 -0.38302 -0.37989 -0.37485 -0.37141 -0.36885 -0.36780 -0.36488 -0.35916 -0.35795 -0.35715 -0.35421 -0.35373 -0.35275 -0.35168 -0.34565 -0.34543 -0.34513 -0.34379 -0.33969 -0.33540 -0.33161 -0.32757 -0.32685 -0.32422 -0.32177 -0.31983 -0.31831 -0.31801 -0.31396 -0.31269 -0.31143 -0.31026 -0.30841 -0.30617 -0.30498 -0.30387 -0.30252 -0.30208 -0.30004 -0.29900 -0.29787 -0.29643 -0.29575 -0.29535 -0.29457 -0.29264 -0.29167 -0.29121 -0.29008 -0.28944 -0.28921 -0.28827 -0.28638 -0.28417 -0.28364 -0.28230 -0.28156 -0.28069 -0.27982 -0.27921 -0.27757 -0.27681 -0.27626 -0.27589 -0.27467 -0.27341 -0.27276 -0.27075 -0.27008 -0.26981 -0.26817 -0.26795 -0.26662 -0.26588 -0.26428 -0.26375 -0.26137 -0.26031 -0.25847 -0.25785 -0.25504 -0.25486 -0.25424 -0.25332 -0.25219 -0.24881 -0.24628 -0.24383 -0.24358 -0.24257 -0.24017 -0.23822 -0.23776 -0.23575 -0.23451 -0.23387 -0.23342 -0.23161 -0.22941 -0.22831 -0.22811 -0.22651 -0.22573 -0.22231 -0.22027 -0.21898 -0.21675 -0.21606 -0.21481 -0.21402 -0.21165 -0.21070 -0.20829 -0.20748 -0.20651 -0.20534 -0.20481 -0.20329 -0.20295 -0.20194 -0.19870 -0.19582 -0.19147 -0.18642 -0.18416 -0.18140 -0.17984 -0.17812 -0.17537 -0.17045 -0.16815 -0.16481 -0.16127 -0.15012 -0.14525 -0.14310 -0.13744 -0.13303 -0.13229 -0.13090 -0.12117 -0.11443 -0.11298 -0.11253 -0.11046 -0.10641 -0.10194 -0.09998 -0.09942 -0.09020 -0.07630 -0.07509 -0.07114</array>
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                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.1371 -24.7439 6.2524</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">26.0335</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-632.4161 -735.3168 -606.6320</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">42.5399 -29.4027 51.2576</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.7055 -77.1952 51.4896 42.5399 -29.4027 51.2576</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4061.8811 -12702.6606 3479.7548 1638.6240 -4113.7676 1287.5895 1422.9439 -3958.9325 1606.0999 -260.6051</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-92907.2000 -204968.0083 -44145.2552 36231.6725 -17028.6958 39633.6401 34296.1109 -18001.4806 29779.0362 -48954.7307 -23540.7448 -40331.4414 10294.8283 -7794.4522 13141.6062</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HF">-3792.3087686,-3792.3054932,-3792.3122299,-3792.3206746,-3792.3301472,-3792.3312292</scalar>
                  <scalar dataType="xsd:string" dictRef="x:RMSD">2.859e-09,2.692e-09,2.703e-09,3.007e-09,3.847e-09,7.227e-09</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C75H92Al2Cl1N2O10)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
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               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1178.2259760000018</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2C27H30NO3.C11H16O3.C10H16O.2Al.Cl/c2*1-16-7-19(4)25(29)22(10-16)13-28(14-23-11-17(2)8-20(5)26(23)30)15-24-12-18(3)9-21(6)27(24)31;1-7(2)9-5-4-8(3)10(6-9)14-11(12)13;1-7(2)8-4-5-10(3)9(6-8)11-10;;;/h2*7-12H,13-15H2,1-6H3;9-10H,1,4-6H2,2-3H3;8-9H,1,4-6H2,2-3H3;;;/q2*-3;-1;;+3;+4;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:103,107,111,99,119,115,28,19,9,26,17,11,21,33,30,27,18,10,29,20,8,25,16,12,24,15,7,2,4,6,3;131,139,143,123,135,127,50,59,68,52,57,66,70,73,61,51,58,67,49,60,69,164,56,65,48,55,64,43,44,47,45;175,176,159,94,95,156,174,91,93,90,40,5,41,89;166,167,147,85,84,152,165,81,80,83,46;42;1;163/E:2*(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)(29,30,31);(12,13);;;;/CRV:2*7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29-1,30-1,31-1;1.3,7.3,8.3,11.3,12-1,13.1;1.3,7.3;;;/rA:182Al4NOOOOC3C3C3C3C3C3HHC3C3C3C3C3C3CHHC3C3C3C3C3C3CHHCHHHHHHC3O1Al4NOOO3OC3C3C3C3C3HHC3C3C3C3C3C3CHHC3C3C3C3C3C3CHHCHHHHHHCCHCCCHHHOCC3HCCCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHHCHHCHHHCl0C3C3C3CHHHHHHC3C3CHHHHHH/rB:;s1;s1;s1;s1;s3;s7;s8;s9;s10;s7s11;s9;s11;s6;s15;s16;s17;s18;s15s19;s2;s17;s19;s4;s21s24;s25;s26;s27;s24s28;s2s12;s26;s28;s2s16;s33;s33;s30;s21;s21;s30;s5;s40;;;s42;s42;s42;s42;s44;s48;s49;s50;s51;s50;s52;s47;s55;s56;s57;s58;s55s59;s43;s57;s59;s45;s61s64;s65;s66;s67;s64s68;s43;s66;s68;s43s56;s73;s73;s70;s61;s61;s70;s46;;s80;s46s80;s83;s81s84;s84;s85;s85;s40;s89;s90;s90;;s91;s93s94;s94;s95;s95;s29;s99;s99;s99;s27;s103;s103;s103;s18;s107;s107;s107;s10;s111;s111;s111;s8;s115;s115;s115;s20;s119;s119;s119;s49;s123;s123;s123;s69;s127;s127;s127;s51;s131;s131;s131;s60;s135;s135;s135;s58;s139;s139;s139;s67;s143;s143;s143;s83;s147;s147;s147;s84;s80s81;s152;s152;s94;s90s93;s156;s156;s91;s159;s159;s159;;s48s52s70;s81;s165;s165;s166;s166;s167;s167;s167;s81;s93;s174;s174;s175;s175;s176;s176;s176;s93;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
