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                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a75" order="S"/>
                  <bond atomRefs2="a35 a76" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a75" order="S"/>
                  <bond atomRefs2="a44 a76" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
                  <bond atomRefs2="a78 a103" order="S"/>
                  <bond atomRefs2="a78 a127" order="S"/>
                  <bond atomRefs2="a78 a124" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a86" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a91 a94" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
                  <bond atomRefs2="a95 a98" order="S"/>
                  <bond atomRefs2="a95 a96" order="S"/>
                  <bond atomRefs2="a95 a97" order="S"/>
                  <bond atomRefs2="a99 a101" order="S"/>
                  <bond atomRefs2="a99 a100" order="S"/>
                  <bond atomRefs2="a99 a102" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
                  <bond atomRefs2="a104 a106" order="S"/>
                  <bond atomRefs2="a105 a107" order="S"/>
                  <bond atomRefs2="a106 a108" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
                  <bond atomRefs2="a106 a112" order="S"/>
                  <bond atomRefs2="a107 a120" order="S"/>
                  <bond atomRefs2="a107 a116" order="S"/>
                  <bond atomRefs2="a108 a111" order="S"/>
                  <bond atomRefs2="a108 a109" order="S"/>
                  <bond atomRefs2="a108 a110" order="S"/>
                  <bond atomRefs2="a112 a114" order="S"/>
                  <bond atomRefs2="a112 a113" order="S"/>
                  <bond atomRefs2="a112 a115" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a119" order="S"/>
                  <bond atomRefs2="a120 a122" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a120 a123" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a124 a128" order="S"/>
                  <bond atomRefs2="a125 a139" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a129 a132" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a130 a134" order="S"/>
                  <bond atomRefs2="a130 a133" order="S"/>
                  <bond atomRefs2="a131 a135" order="S"/>
                  <bond atomRefs2="a131 a136" order="S"/>
                  <bond atomRefs2="a133 a137" order="S"/>
                  <bond atomRefs2="a133 a135" order="S"/>
                  <bond atomRefs2="a135 a138" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a140 a143" order="S"/>
                  <bond atomRefs2="a141 a145" order="S"/>
                  <bond atomRefs2="a141 a144" order="S"/>
                  <bond atomRefs2="a142 a147" order="S"/>
                  <bond atomRefs2="a142 a146" order="S"/>
                  <bond atomRefs2="a144 a148" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a146 a149" order="S"/>
               </bondArray>
               <formula concise="C68H71B2CuO5P2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1043.8401220000014</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C39H32OP2.C29H39B2O4.Cu/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-26(2)27(3,4)33-30(32-26)19-24-25(22-17-13-10-14-18-22)23(21-15-11-9-12-16-21)20-31(24)34-28(5,6)29(7,8)35-31;/h3-28H,1-2H3;9-18,20,24-25H,19H2,1-8H3;/rC68H71B2CuO5P2/c1-64(2)56-43-29-45-59-62(56)72-63-57(64)44-30-46-60(63)78(53-39-25-15-26-40-53,54-41-27-16-28-42-54)71(77(59,51-35-21-13-22-36-51)52-37-23-14-24-38-52)76-68(9,10)67(7,8)75-70(76)48-55(49-31-17-11-18-32-49)61(50-33-19-12-20-34-50)58(70)47-69-73-65(3,4)66(5,6)74-69/h11-46,48,58,61H,47H2,1-10H3">
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3,62,41,32,42,33,2,78,128,139,77,49,22,60,124,44,35,5,40,31,125,43,34,76,13,12,106,107,9,103,1,75,11,10,104,105,8,7/E:(1,2)(3,4,5,6)(7,8)(9,10)(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)(51,52,53,54)(56,57)(59,60)(62,63)(65,66)(73,74)(77,78)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,59.3,60.3,62.3,63.3,70.4,71.3,76.3,77.4,78.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/home/programes/qq/gaussian/g16.A03/g16/l1.exe "/home/qq/baeza/1-4-CuB-mig/a-subst/I5/Gau-22172.inp" -scrdir="/home/qq/baeza/1-4-CuB-mig/a-subst/I5/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=16GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=I5-R1a-2-rep.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=I5-R1a-2-SMD.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt freq wb97xd/genecp scrf=(smd,solvent=thf) guess=read geom=check</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,29=2,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=32201,71=1,72=20,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=20/2</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//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=32205,71=1,72=20,74=-58,82=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=5,53=20/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
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                            dataType="xsd:integer"
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                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /home/programes/qq/gaussian/g16.A03/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="164">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</array>
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                     </list>
                     <list cmlx:templateRef="angle">
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                               size="472">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 91 out of a maximum of 894</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="441">0.00007 0.00046 0.00124 0.00170 0.00231 0.00247 0.00329 0.00346 0.00358 0.00390 0.00405 0.00429 0.00447 0.00449 0.00468 0.00509 0.00600 0.00671 0.00765 0.00809 0.00894 0.00922 0.01020 0.01024 0.01127 0.01219 0.01291 0.01330 0.01354 0.01405 0.01435 0.01485 0.01512 0.01555 0.01582 0.01622 0.01664 0.01693 0.01731 0.01753 0.01804 0.01817 0.01847 0.01873 0.01907 0.01956 0.02010 0.02026 0.02044 0.02061 0.02102 0.02119 0.02132 0.02141 0.02146 0.02148 0.02157 0.02160 0.02167 0.02168 0.02169 0.02171 0.02176 0.02178 0.02178 0.02180 0.02181 0.02183 0.02183 0.02184 0.02186 0.02187 0.02189 0.02189 0.02190 0.02191 0.02193 0.02193 0.02195 0.02196 0.02197 0.02200 0.02202 0.02205 0.02207 0.02208 0.02213 0.02215 0.02219 0.02222 0.02240 0.02262 0.02270 0.02282 0.02304 0.02343 0.02376 0.02397 0.02523 0.02535 0.02675 0.02729 0.02839 0.02941 0.03247 0.03324 0.03679 0.03858 0.03926 0.04066 0.04231 0.04311 0.04421 0.04619 0.04726 0.04823 0.04828 0.04973 0.05220 0.05292 0.05298 0.05374 0.05396 0.05420 0.05447 0.05454 0.05468 0.05497 0.05513 0.05546 0.05571 0.05577 0.05603 0.05635 0.05683 0.05699 0.05713 0.05731 0.05764 0.05770 0.05781 0.05918 0.06082 0.06170 0.06335 0.06536 0.06897 0.07032 0.07131 0.07279 0.07368 0.07549 0.07782 0.08421 0.08505 0.08897 0.09064 0.09633 0.09851 0.10095 0.10237 0.10607 0.10659 0.10930 0.11310 0.11357 0.11806 0.12020 0.12602 0.12824 0.12930 0.13180 0.13515 0.14194 0.14644 0.14827 0.15271 0.15435 0.15526 0.15780 0.15863 0.15921 0.15929 0.15950 0.15967 0.15972 0.15982 0.15984 0.15987 0.15989 0.15993 0.15996 0.15997 0.15998 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16001 0.16002 0.16002 0.16002 0.16003 0.16004 0.16004 0.16006 0.16007 0.16008 0.16009 0.16013 0.16018 0.16021 0.16024 0.16025 0.16027 0.16047 0.16052 0.16063 0.16073 0.16075 0.16101 0.16106 0.16126 0.16159 0.16185 0.16214 0.16332 0.16454 0.16540 0.16751 0.17309 0.17547 0.18169 0.18801 0.19041 0.19453 0.19757 0.20216 0.20822 0.21193 0.21733 0.21767 0.21841 0.21949 0.21978 0.21996 0.22003 0.22009 0.22025 0.22029 0.22082 0.22134 0.22153 0.22192 0.22329 0.22413 0.22581 0.22944 0.23072 0.23179 0.23304 0.23317 0.23377 0.23414 0.23459 0.23514 0.23542 0.23772 0.23799 0.23928 0.24003 0.24103 0.24274 0.24623 0.24764 0.24988 0.25518 0.25978 0.26385 0.26774 0.27202 0.27709 0.27945 0.28278 0.28519 0.28695 0.28873 0.29303 0.29454 0.29587 0.29699 0.29782 0.29962 0.30176 0.30455 0.30697 0.31113 0.31747 0.32647 0.33156 0.33625 0.33774 0.34084 0.34107 0.34169 0.34190 0.34206 0.34251 0.34280 0.34291 0.34296 0.34300 0.34303 0.34307 0.34348 0.34358 0.34363 0.34374 0.34405 0.34407 0.34428 0.34429 0.34441 0.34444 0.34463 0.34498 0.34504 0.34549 0.34574 0.34619 0.34623 0.34712 0.34737 0.34831 0.34891 0.35092 0.35186 0.35227 0.35249 0.35265 0.35272 0.35294 0.35311 0.35313 0.35319 0.35330 0.35334 0.35341 0.35345 0.35348 0.35349 0.35357 0.35361 0.35365 0.35370 0.35373 0.35382 0.35385 0.35412 0.35428 0.35433 0.35448 0.35455 0.35512 0.35528 0.35569 0.35622 0.35730 0.36036 0.36074 0.36665 0.37146 0.37809 0.38369 0.38660 0.39061 0.40739 0.40909 0.41370 0.41773 0.42161 0.42245 0.42295 0.42361 0.42376 0.42401 0.42521 0.42596 0.42698 0.42824 0.42934 0.43872 0.44164 0.45014 0.45071 0.45476 0.45598 0.45826 0.45939 0.46156 0.46265 0.46354 0.46389 0.46427 0.46452 0.46506 0.46559 0.46604 0.46645 0.46732 0.46832 0.46859 0.46866 0.46907 0.46929 0.46952 0.46996 0.47052 0.47125 0.47150 0.47199 0.47245 0.47283 0.47437 0.47863 0.48160 0.48796 0.49462 0.54045 0.58126 0.68257 0.92602</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.40613638e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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1.93669 2.98017 -0.18795 2.36119 0.03729 -2.01320 -1.87084 2.08844 0.03795 0.07310 -2.25080 1.98190 -2.52360 1.64417 -0.45164 1.71278 -0.40263 -2.49844 -0.23264 -2.34806 1.83932 -1.09539 2.01396 2.95660 -0.21723 1.10730 -2.06653 2.36777 -0.70157 -1.77572 1.43812 0.09462 -2.97472 2.37041 -0.79639 0.26040 -2.90640 -1.63593 1.48046 -2.33034 0.84273 -0.06905 3.10402 1.79404 -1.31608 1.23504 -1.78130 -1.02062 2.24621 -2.86991 0.39692 0.49059 -2.68656 2.68309 -0.49405 -1.72619 1.37985 -2.97820 0.18675 -2.99078 0.12678 -0.38720 1.69662 -2.51489 -0.35272 1.72929 -2.47953 0.44524 -1.56175 2.49712 -1.55690 2.71931 0.49499 2.50367 0.49669 -1.72763 -1.06488 1.00699 3.09257 0.89146 2.96333 -1.23427 -3.12616 -1.05429 1.03129 0.94887 3.06509 -1.14174 -1.04389 1.07234 -3.13450 2.98643 -1.18053 0.89582 1.03505 3.11769 -1.04543 2.99431 -1.20623 0.91384 -1.02245 1.06019 -3.10293 -1.13240 0.95776 3.07202 -3.12362 -1.03346 1.08080 0.90872 2.99888 -1.17004 -0.00739 3.14052 3.13695 0.00167 -0.00917 -3.13432 3.12968 0.00452 -3.12152 0.00375 0.02002 -3.13790 3.09291 -0.01419 -0.04874 3.12735 -3.12921 0.00609 0.01318 -3.13470 -3.10810 -0.00241 0.03430 3.13998 3.13430 -0.02293 0.02344 -3.13379 -3.11408 0.03695 -0.00546 -3.13761 0.01435 -3.13600 -3.13275 0.00009 0.00359 3.13692 -3.13249 0.00083 -0.02257 3.12725 3.13463 0.00127 1.66542 -1.49169 -0.01337 3.13693 3.11888 -0.01401 -3.05357 0.07167 0.01654 -3.14140 3.07177 -0.08282 -0.00187 3.12673 0.01696 -3.06744 -3.13347 0.06532 -0.00298 3.13350 -3.13581 0.00068 -0.01440 3.13230 -3.13968 0.00701 -0.01469 3.07358 3.14034 -0.05457 2.57412 -0.57999 -2.58765 -0.42957 1.66608 0.61161 2.76969 -1.41784 3.13893 0.00015 -0.03435 3.11006 3.12743 0.01967 0.01466 -3.09310 -0.02750 3.03671 3.13278 -0.08620 0.00848 -3.12116 3.13155 0.00191 0.02364 -3.12989 -3.12075 0.00890 0.01598 -3.05351 3.12251 0.05301 -2.59308 0.58109 2.60902 0.45257 -1.64248 -0.61057 -2.76703 1.42111 -3.02315 0.12124 -0.00399 3.14041 3.01199 -0.12102 -0.00529 -3.13829 0.00230 -3.13933 -3.13903 0.00253 -0.01154 3.14093 3.12978 -0.00093 0.01244 -3.13995 -3.13193 -0.00114 -1.19648 1.94788 0.00615 -3.13540 3.13924 -0.00232 -2.75473 3.13079 -0.01313 0.01522 -3.12869 -3.13376 0.01107 -0.01579 3.12903 0.00766 3.10940 -3.12845 -0.02671 -0.00811 3.13548 3.12802 -0.01158 -0.00345 3.13615 3.14044 -0.00314 0.00435 -3.09835 -3.14051 0.03997 3.05624 -0.08215 -2.15435 -0.33300 1.06189 3.11852 -1.05048 -3.10769 -1.05105 1.06314 -1.02419 1.03245 -3.13655 3.11482 -1.07759 1.02033 1.08805 -3.10436 -1.00643 -1.04074 1.05004 -3.13523 0.13654 2.38966 -1.89794 3.12932 -0.90074 1.09484 -0.30726 2.90231 2.96902 -0.10460 2.56826 -0.73399 -2.43124 1.71251 -0.28647 -1.61162 2.05409 0.27235 -2.34513 2.49612 -0.12136 0.54565 2.66441 -1.53782 -1.92265 0.20630 2.28913 0.42660 2.55555 -1.64480 -0.59271 -2.66328 1.41914 -2.65197 1.56064 -0.64012 1.46125 -0.60932 -2.81009 -3.02642 -0.90666 1.17270 -1.02171 1.09805 -3.10578 1.17320 -2.99022 -0.91087 -3.02809 -0.93690 1.13237 1.26402 -2.92798 -0.85870 -0.95061 1.14058 -3.07333 -0.94028 1.14937 -3.05069 1.05799 -3.13554 -1.05242 -3.00046 -0.91080 1.17232 -3.06179 -0.96762 1.09920 1.26490 -2.92412 -0.85729 -0.97989 1.11428 -3.10208 -0.22700 1.91072 -2.32138 0.34723 2.45315 -1.82734 -2.85903 -0.75311 1.24959 0.60391 -2.48213 -2.46437 0.73277 0.92035 -1.12899 3.12879 2.24746 -0.93374 -1.98086 1.12112 0.09801 -3.08319 -3.07788 0.07944 0.00952 -3.11635 3.07602 -0.04298 -0.01162 -3.13062 -0.00301 3.13841 3.12274 -0.01903 0.00724 -3.12477 3.12631 -0.00570 -0.00165 -3.14043 3.14012 0.00134 -0.00044 3.13834 3.13152 -0.01289 3.10580 -0.03974 0.00257 3.14022 -3.12010 0.02074 -0.01724 3.12359 0.01093 -3.13737 -3.12669 0.00819 0.01850 -3.12968 -3.12233 0.01267 -0.00985 3.13450 3.13848 -0.00035 -0.00466 3.13417 -3.13965 -0.00081</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">0.000014 0.000002 0.001430 0.000211</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">-1.616734e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="164">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="164">1 1 1 2 2 2 2 5 5 5 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 22 22 23 23 23 24 24 25 25 26 27 31 31 32 32 32 33 33 34 34 35 36 40 40 41 41 41 42 42 43 43 44 45 49 49 50 50 50 51 51 52 52 53 54 55 60 60 61 61 61 62 62 63 63 64 65 67 72 76 76 78 78 78 79 79 79 83 83 83 87 87 87 91 91 91 95 95 95 99 99 99 103 103 104 105 106 106 106 107 107 108 108 108 112 112 112 116 116 116 120 120 120 124 124 125 125 128 128 129 129 130 130 131 131 133 133 135 139 139 140 140 141 141 142 142 144 144 146</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="164">7 8 105 3 4 5 9 6 103 125 22 31 60 40 49 77 10 11 12 13 13 95 99 87 91 17 18 21 18 71 77 17 19 77 20 73 24 25 26 27 30 27 72 26 28 29 74 33 34 35 36 39 36 37 35 75 76 38 42 43 44 45 48 45 46 44 75 76 47 51 52 53 54 59 54 55 53 56 57 58 127 62 63 64 65 70 65 66 64 67 68 69 126 122 79 83 103 124 127 80 81 82 84 85 86 88 89 90 92 93 94 96 97 98 100 101 102 104 105 106 107 107 108 112 116 120 109 110 111 113 114 115 117 118 119 121 122 123 125 128 126 139 129 130 131 132 133 134 135 136 135 137 138 140 141 142 143 144 145 146 147 146 148 149</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="164">2.3653 2.3862 2.1025 1.097 1.101 1.5354 1.5667 1.0975 1.6501 1.5618 1.8382 1.8425 1.8362 1.8433 1.8408 1.8393 1.3767 1.3778 1.4411 1.4421 1.5713 1.5287 1.5223 1.5291 1.5217 1.3941 1.3917 1.0858 1.3926 1.0853 1.3964 1.3912 1.086 1.3988 1.0858 1.0849 1.4016 1.3947 1.3914 1.3947 1.0857 1.3898 1.0876 1.3942 1.0857 1.0856 1.0857 1.3975 1.3951 1.3934 1.3928 1.0843 1.3902 1.0846 1.3943 1.3705 1.5271 1.0851 1.3965 1.3958 1.3938 1.3921 1.0843 1.391 1.084 1.3933 1.3718 1.5275 1.0852 1.4017 1.3981 1.392 1.3932 1.0856 1.3906 1.086 1.3931 1.0854 1.0857 1.0855 2.176 1.3976 1.3951 1.3929 1.3944 1.0861 1.3935 1.0855 1.39 1.0836 1.0857 1.0858 1.9133 3.0244 1.5306 1.5477 1.63 1.349 1.0909 1.0931 1.0929 1.094 1.0949 1.0949 1.0944 1.0939 1.0938 1.094 1.0945 1.0919 1.0948 1.0933 1.0938 1.0942 1.0919 1.0948 1.094 1.4603 1.5443 1.4093 1.4175 1.5712 1.5271 1.5342 1.5245 1.533 1.096 1.0926 1.0951 1.0951 1.0943 1.0914 1.0937 1.0963 1.0957 1.0952 1.095 1.0937 1.5293 1.4836 1.0954 1.5219 1.4017 1.4013 1.3903 1.0865 1.3922 1.0865 1.3938 1.0859 1.3925 1.0859 1.0859 1.3967 1.3998 1.3943 1.0868 1.3912 1.087 1.3922 1.0866 1.3948 1.0864 1.0861</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="164">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="295">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="295">7 7 8 3 3 3 4 4 5 2 2 2 6 6 103 1 1 1 22 22 31 1 1 1 40 40 49 2 2 10 9 9 10 10 10 13 13 95 11 11 11 12 12 87 17 17 18 18 18 71 17 17 19 14 14 16 14 14 15 7 7 24 26 26 27 22 22 27 22 22 26 23 23 25 23 23 24 7 7 33 35 35 36 31 31 36 31 31 35 32 32 34 32 32 33 8 8 42 44 44 45 40 40 45 40 40 44 41 41 43 41 41 42 8 8 51 53 53 54 49 49 54 49 49 53 50 50 52 50 50 51 51 7 7 62 64 64 65 60 60 65 60 60 64 61 61 63 61 61 62 63 24 34 35 35 35 44 44 79 8 8 15 103 103 124 76 76 76 80 80 81 76 76 76 84 84 85 13 13 13 88 88 89 13 13 13 92 92 93 12 12 12 96 96 97 12 12 12 100 100 101 5 5 5 78 78 104 103 1 1 103 104 104 104 107 107 108 105 105 105 106 106 116 106 106 106 109 109 110 106 106 106 113 113 114 107 107 107 117 117 118 107 107 107 121 121 122 72 78 78 125 5 5 5 124 124 126 67 55 124 124 129 128 128 131 128 128 133 129 129 135 130 130 135 131 131 133 125 125 140 139 139 142 139 139 144 140 140 146 141 141 146 142 142 144</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="295">1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 65 65 65 67 72 75 76 76 76 76 76 76 77 77 77 78 78 78 79 79 79 79 79 79 83 83 83 83 83 83 87 87 87 87 87 87 91 91 91 91 91 91 95 95 95 95 95 95 99 99 99 99 99 99 103 103 103 103 103 103 104 105 105 105 106 106 106 106 106 106 107 107 107 107 107 107 108 108 108 108 108 108 112 112 112 112 112 112 116 116 116 116 116 116 120 120 120 120 120 120 122 124 124 124 125 125 125 125 125 125 126 127 128 128 128 129 129 129 130 130 130 131 131 131 133 133 133 135 135 135 139 139 139 140 140 140 141 141 141 142 142 142 144 144 144 146 146 146</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="295">8 105 105 4 5 9 5 9 9 6 103 125 103 125 125 22 31 60 31 60 60 40 49 77 49 77 77 10 11 11 12 13 13 95 99 95 99 99 12 87 91 87 91 91 18 21 21 71 77 77 19 77 77 16 20 20 15 73 73 24 25 25 27 30 30 27 72 72 26 28 28 25 29 29 24 74 74 33 34 34 36 39 39 36 37 37 35 75 75 34 76 76 33 38 38 42 43 43 45 48 48 45 46 46 44 75 75 43 76 76 42 47 47 51 52 52 54 59 59 54 55 55 53 56 56 52 57 57 51 58 58 127 62 63 63 65 70 70 65 66 66 64 67 67 63 68 68 62 69 69 126 122 43 44 79 83 79 83 83 15 16 16 124 127 127 80 81 82 81 82 82 84 85 86 85 86 86 88 89 90 89 90 90 92 93 94 93 94 94 96 97 98 97 98 98 100 101 102 101 102 102 78 104 105 104 105 105 106 103 107 107 107 108 112 108 112 112 106 116 120 116 120 120 109 110 111 110 111 111 113 114 115 114 115 115 117 118 119 118 119 119 121 122 123 122 123 123 120 125 128 128 124 126 139 126 139 139 125 78 129 130 130 131 132 132 133 134 134 135 136 136 135 137 137 133 138 138 140 141 141 142 143 143 144 145 145 146 147 147 146 148 148 144 149 149</array>
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                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="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="1">1</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</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">3.5250000000e+00</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="2">7 8</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</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">3.8700000000e-01</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="146">10 11 75 104 105 2 5 12 13 14 15 16 17 18 22 23 24 25 26 27 31 32 33 34 35 36 40 41 42 43 44 45 49 50 51 52 53 54 60 61 62 63 64 65 76 77 78 79 83 87 91 95 99 106 107 108 112 116 120 124 125 128 129 130 131 133 135 139 140 141 142 144 146 3 4 6 19 20 21 28 29 30 37 38 39 46 47 48 55 56 57 58 59 66 67 68 69 70 71 72 73 74 80 81 82 84 85 86 88 89 90 92 93 94 96 97 98 100 101 102 109 110 111 113 114 115 117 118 119 121 122 123 126 127 132 134 136 137 138 143 145 147 148 149 9 103</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </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">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">19</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="3">1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="3">511.9951763 93.2801074 23.2206669</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="3">-10.00000000 -72.55482820 -12.74502310</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="3">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="4">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">173.1180854 185.2419886 73.1517847 14.6884157</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.00000000 23.83518250 473.89304880 157.63458230</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">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="4">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">100.7191369 130.8345665 53.8683720 14.0989469</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">5.00000000 6.49909360 351.46053950 85.50160360</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">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">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">3</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">4</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">5</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">6</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">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">5</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">462.1211423 93.6863701 21.2349094 6.3388415 2.0620684</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-10.00000000 -79.48646580 -28.36682510 -9.85775890 -1.01637830</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">78.0831823 58.9576810 36.0571255 11.2464453 2.6757561</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 12.91041540 150.02502980 71.70831460 23.03970120</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">75.1617880 57.4544041 47.9481748 18.4588360 5.9414190 1.8487507</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="6">5.00000000 6.34465070 198.55851040 111.14708200 40.39441440 6.44832330</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">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">5</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">462.1211423 93.6863701 21.2349094 6.3388415 2.0620684</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-10.00000000 -79.48646580 -28.36682510 -9.85775890 -1.01637830</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">78.0831823 58.9576810 36.0571255 11.2464453 2.6757561</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 12.91041540 150.02502980 71.70831460 23.03970120</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">75.1617880 57.4544041 47.9481748 18.4588360 5.9414190 1.8487507</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="6">5.00000000 6.34465070 198.55851040 111.14708200 40.39441440 6.44832330</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">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</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">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">11</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">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">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">14</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">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">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">20</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">21</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">22</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">23</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">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">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">29</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">30</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">31</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">32</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">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">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">35</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">36</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">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">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">42</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">43</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">44</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">45</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">46</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">47</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">48</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">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">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">54</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">55</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">56</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">57</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">58</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">59</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">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">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">63</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">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">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">67</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">68</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">69</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">70</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">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">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">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">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">76</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">77</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">78</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">79</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">80</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">81</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">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">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">85</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">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">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">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">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">90</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">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">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">94</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">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">5</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">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">105</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">106</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">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">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">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">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">112</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">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">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">116</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">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">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">120</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">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">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">124</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">125</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">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">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">128</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">129</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">130</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">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">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">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">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">141</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">142</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">143</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">144</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">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">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">147</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">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>
                     <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>
                     <module cmlx:templateRef="erniedeleted">
                        <list cmlx:templateRef="deleted">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:erniedeleted">1</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:ernietotal">1213</scalar>
                           </list>
                        </list>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</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=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">149</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">149</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">149</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 cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.2164043292</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C68H71B2CuO5P2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0382682 0.0237241 0.0228168</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="279">-19.32467 -19.25221 -19.24749 -19.21408 -19.19376 -10.36725 -10.36613 -10.34132 -10.33934 -10.32438 -10.31833 -10.31338 -10.31194 -10.31134 -10.31025 -10.30953 -10.30939 -10.30889 -10.30721 -10.30594 -10.30515 -10.30420 -10.30362 -10.30211 -10.30192 -10.30165 -10.30099 -10.30061 -10.30017 -10.29981 -10.29968 -10.29916 -10.29900 -10.29844 -10.29796 -10.29774 -10.29757 -10.29756 -10.29735 -10.29704 -10.29683 -10.29682 -10.29648 -10.29647 -10.29600 -10.29419 -10.29187 -10.28820 -10.28805 -10.28707 -10.28647 -10.28597 -10.28528 -10.28376 -10.28374 -10.28293 -10.28233 -10.28214 -10.28106 -10.27949 -10.27744 -10.27193 -10.27076 -10.27056 -10.26992 -10.26377 -10.26271 -10.25644 -10.25561 -10.25041 -10.23353 -10.23313 -10.22300 -6.84838 -6.79564 -4.37670 -2.88151 -2.87994 -2.87639 -1.20576 -1.14574 -1.09501 -1.07443 -1.02921 -0.97570 -0.97237 -0.96332 -0.96023 -0.95621 -0.95489 -0.95386 -0.94340 -0.92325 -0.90070 -0.89087 -0.88236 -0.87301 -0.86507 -0.86487 -0.85019 -0.84794 -0.84757 -0.84623 -0.84458 -0.84351 -0.84178 -0.84011 -0.83568 -0.83428 -0.83406 -0.82856 -0.82292 -0.81676 -0.81342 -0.79560 -0.79065 -0.78584 -0.77558 -0.76100 -0.75779 -0.75377 -0.74843 -0.74500 -0.73627 -0.73213 -0.70554 -0.70175 -0.70131 -0.69787 -0.69674 -0.69412 -0.69007 -0.68838 -0.68753 -0.68599 -0.68117 -0.68069 -0.67472 -0.66946 -0.65789 -0.65248 -0.64242 -0.64016 -0.63841 -0.62907 -0.61494 -0.60928 -0.60663 -0.60530 -0.59853 -0.59579 -0.59120 -0.58824 -0.58517 -0.57808 -0.56909 -0.56651 -0.56257 -0.55459 -0.55339 -0.54632 -0.54549 -0.54179 -0.54029 -0.53928 -0.53891 -0.53730 -0.53604 -0.53590 -0.53229 -0.53083 -0.52943 -0.52785 -0.52623 -0.52323 -0.52196 -0.51912 -0.51886 -0.51264 -0.50945 -0.50875 -0.50704 -0.50559 -0.50519 -0.50229 -0.50141 -0.49951 -0.49645 -0.49565 -0.49395 -0.49262 -0.49125 -0.48910 -0.48758 -0.48518 -0.47785 -0.47527 -0.47392 -0.47382 -0.47168 -0.46910 -0.46833 -0.46705 -0.46668 -0.46547 -0.46422 -0.46247 -0.46067 -0.45671 -0.45573 -0.45481 -0.45176 -0.45063 -0.44768 -0.44612 -0.44537 -0.44442 -0.44186 -0.43747 -0.43672 -0.43498 -0.43356 -0.42963 -0.42853 -0.42583 -0.42484 -0.42452 -0.42327 -0.42275 -0.41976 -0.41918 -0.41752 -0.41671 -0.41465 -0.41268 -0.40858 -0.40564 -0.40459 -0.40387 -0.40301 -0.40105 -0.40062 -0.39862 -0.39513 -0.39229 -0.38980 -0.38787 -0.38105 -0.37784 -0.37072 -0.37007 -0.35821 -0.35176 -0.34893 -0.34332 -0.34085 -0.33857 -0.33547 -0.33488 -0.33406 -0.33264 -0.33172 -0.33033 -0.32919 -0.32869 -0.32681 -0.32606 -0.32325 -0.32163 -0.31987 -0.31733 -0.31316 -0.30542 -0.30151 -0.29464 -0.29044 -0.27075 -0.26687 -0.25685</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="1181">0.03407 0.04303 0.04421 0.04750 0.05033 0.05203 0.05537 0.06036 0.06248 0.06766 0.06986 0.07072 0.07335 0.07830 0.08148 0.08533 0.10408 0.12225 0.12539 0.13178 0.13266 0.14353 0.14710 0.15103 0.15441 0.15709 0.16218 0.16656 0.17924 0.18226 0.18686 0.18926 0.19179 0.19740 0.19832 0.20038 0.20206 0.20408 0.20780 0.20887 0.21214 0.21384 0.21727 0.21930 0.22031 0.22218 0.22399 0.22504 0.22686 0.22719 0.23025 0.23192 0.23446 0.23570 0.23755 0.24057 0.24145 0.24377 0.24508 0.24678 0.24840 0.24895 0.24925 0.24941 0.25304 0.25319 0.25580 0.25644 0.25748 0.25899 0.26088 0.26196 0.26346 0.26514 0.26644 0.26847 0.27127 0.27310 0.27409 0.27524 0.27762 0.27949 0.28029 0.28213 0.28274 0.28391 0.28499 0.28634 0.28804 0.28839 0.29144 0.29281 0.29422 0.29460 0.29679 0.29736 0.29995 0.30141 0.30635 0.30690 0.30868 0.31026 0.31160 0.31450 0.31550 0.31760 0.32047 0.32141 0.32395 0.32536 0.32832 0.32986 0.33155 0.33353 0.33557 0.33607 0.34004 0.34105 0.34387 0.34644 0.34881 0.35048 0.35312 0.35586 0.35751 0.36207 0.36737 0.37070 0.37207 0.37349 0.37548 0.37662 0.37840 0.38159 0.38492 0.38611 0.38791 0.38926 0.39289 0.39376 0.39652 0.39773 0.39812 0.40013 0.40215 0.40618 0.40830 0.41094 0.41154 0.41275 0.41685 0.41688 0.42011 0.42446 0.42721 0.42938 0.43445 0.43556 0.43795 0.44280 0.44433 0.44991 0.45261 0.45717 0.46647 0.47087 0.47328 0.47873 0.48308 0.48639 0.50061 0.51044 0.51478 0.51794 0.52129 0.52372 0.52787 0.53085 0.53763 0.54371 0.54464 0.54978 0.55534 0.55720 0.56136 0.56292 0.56622 0.57063 0.57218 0.58149 0.58523 0.58605 0.58754 0.58845 0.59486 0.59726 0.60117 0.60244 0.60266 0.60973 0.61100 0.61405 0.61513 0.61763 0.62107 0.62354 0.62720 0.62842 0.63015 0.63233 0.63453 0.63744 0.63871 0.64129 0.64293 0.64555 0.64587 0.64732 0.64934 0.65119 0.65297 0.65380 0.65577 0.65753 0.66093 0.66241 0.66388 0.66506 0.66666 0.66847 0.67127 0.67337 0.67517 0.67595 0.67774 0.67893 0.67990 0.68129 0.68257 0.68456 0.68548 0.68682 0.68933 0.69102 0.69236 0.69382 0.69418 0.69547 0.69686 0.69903 0.69963 0.70134 0.70264 0.70324 0.70451 0.70665 0.70808 0.71069 0.71077 0.71221 0.71292 0.71459 0.71553 0.71710 0.71830 0.71948 0.72292 0.72445 0.72742 0.73106 0.73194 0.73538 0.73588 0.73656 0.73948 0.74226 0.74297 0.74678 0.74824 0.74963 0.75078 0.75304 0.75849 0.76162 0.76546 0.76678 0.76908 0.76924 0.77280 0.77445 0.77711 0.77872 0.78360 0.78553 0.79029 0.79330 0.79591 0.79694 0.79911 0.79948 0.80216 0.80418 0.81044 0.81193 0.81532 0.82029 0.82324 0.82515 0.82675 0.83268 0.83379 0.83690 0.84302 0.84520 0.84817 0.85160 0.85581 0.85783 0.86046 0.86191 0.86580 0.86651 0.86736 0.87104 0.87566 0.87977 0.88052 0.88248 0.88321 0.88766 0.89002 0.89053 0.89219 0.89573 0.89905 0.90337 0.90411 0.90444 0.90902 0.91038 0.91477 0.91565 0.91848 0.91966 0.92177 0.92319 0.92513 0.92719 0.92800 0.92936 0.93072 0.93176 0.93277 0.93365 0.93453 0.93647 0.93767 0.93935 0.93986 0.94231 0.94344 0.94568 0.94714 0.94975 0.95119 0.95289 0.95754 0.95941 0.96120 0.96307 0.96446 0.96581 0.96857 0.96948 0.97256 0.97414 0.97714 0.97904 0.98051 0.98325 0.98456 0.98688 0.98843 0.98899 0.99126 0.99496 0.99643 0.99658 0.99802 1.00109 1.00340 1.00476 1.00664 1.00768 1.00907 1.01165 1.01341 1.01495 1.01746 1.02156 1.02348 1.02407 1.02826 1.02958 1.03019 1.03285 1.03541 1.03952 1.04041 1.04313 1.04439 1.04550 1.04792 1.05167 1.05231 1.05611 1.05763 1.05920 1.06068 1.06412 1.06662 1.06858 1.07042 1.07165 1.07484 1.07699 1.07830 1.08288 1.08433 1.08597 1.08856 1.08929 1.09511 1.09678 1.10180 1.10329 1.10549 1.11051 1.11367 1.11572 1.11865 1.12025 1.12342 1.12530 1.12656 1.13146 1.13271 1.14256 1.14278 1.14516 1.14784 1.15205 1.15399 1.15596 1.16210 1.16594 1.16871 1.17328 1.17528 1.17904 1.18015 1.18356 1.18540 1.18915 1.19317 1.19575 1.19721 1.20096 1.20506 1.20689 1.21101 1.21121 1.21753 1.22153 1.22767 1.23222 1.23323 1.23756 1.24137 1.24309 1.24499 1.24784 1.25051 1.25392 1.25854 1.25946 1.26386 1.26991 1.27206 1.27443 1.27735 1.27909 1.28277 1.28655 1.28858 1.29272 1.29724 1.29918 1.30461 1.30740 1.31174 1.31575 1.31744 1.32361 1.32754 1.32857 1.33321 1.33574 1.33616 1.34026 1.34282 1.34668 1.34752 1.34911 1.35370 1.35586 1.35993 1.36307 1.36760 1.37027 1.37135 1.37855 1.37985 1.38485 1.39199 1.39301 1.39578 1.39976 1.40044 1.41222 1.41520 1.41677 1.41906 1.42010 1.42947 1.43345 1.43431 1.43541 1.43682 1.44128 1.44360 1.44820 1.44905 1.45456 1.45870 1.46187 1.46272 1.46761 1.47133 1.47375 1.47868 1.48072 1.48472 1.48521 1.48680 1.49043 1.49234 1.49348 1.49472 1.49676 1.49825 1.49963 1.50097 1.50280 1.50479 1.50577 1.50909 1.51013 1.51163 1.51303 1.51594 1.52059 1.52129 1.52262 1.52330 1.52616 1.53130 1.53652 1.54087 1.54166 1.54465 1.54680 1.55127 1.55348 1.55702 1.55903 1.56540 1.56900 1.57062 1.57385 1.57931 1.58060 1.58867 1.59432 1.59554 1.59997 1.60388 1.60489 1.61113 1.61291 1.61987 1.62436 1.63115 1.63832 1.64090 1.65150 1.65600 1.65963 1.66638 1.67082 1.67797 1.68761 1.68829 1.68994 1.69956 1.70386 1.71312 1.71928 1.72192 1.72219 1.73547 1.75101 1.75226 1.76000 1.76475 1.76924 1.77246 1.77924 1.78661 1.80167 1.80530 1.81510 1.82799 1.82880 1.83385 1.83800 1.84190 1.85082 1.85221 1.85400 1.86118 1.86623 1.86763 1.87223 1.87646 1.87772 1.88065 1.88270 1.88469 1.88598 1.88927 1.89110 1.89238 1.89544 1.90057 1.90128 1.90282 1.90549 1.90734 1.91183 1.91392 1.91823 1.92151 1.92288 1.92506 1.93103 1.93411 1.93449 1.93882 1.94072 1.94603 1.94816 1.94951 1.95276 1.95749 1.96067 1.96328 1.96661 1.97079 1.97465 1.97802 1.98100 1.98426 1.98642 1.99083 1.99230 1.99679 1.99915 2.00175 2.00272 2.00742 2.00890 2.01135 2.01688 2.01853 2.01913 2.02135 2.02656 2.02978 2.03233 2.03326 2.03500 2.03651 2.03743 2.04012 2.04134 2.04491 2.04680 2.04999 2.05265 2.05459 2.05519 2.05782 2.06020 2.06303 2.06455 2.06804 2.07077 2.07166 2.07380 2.07609 2.07747 2.07877 2.08030 2.08244 2.08396 2.08654 2.08839 2.08919 2.09044 2.09105 2.09272 2.09390 2.09739 2.09855 2.10072 2.10166 2.10661 2.10933 2.11287 2.11630 2.12001 2.12096 2.12327 2.12550 2.12851 2.13138 2.13318 2.13674 2.14116 2.14268 2.14476 2.14688 2.14902 2.14949 2.15196 2.15486 2.15661 2.15891 2.16197 2.16264 2.16395 2.16652 2.16804 2.17213 2.17377 2.17519 2.17696 2.17853 2.17887 2.18212 2.18321 2.18680 2.18865 2.19170 2.19473 2.19646 2.19831 2.20020 2.20273 2.20502 2.20687 2.21132 2.21221 2.21381 2.21633 2.21952 2.22274 2.22392 2.22571 2.22828 2.23106 2.23345 2.23416 2.23761 2.24022 2.24234 2.24455 2.24756 2.24899 2.25491 2.26117 2.26175 2.26415 2.26734 2.27045 2.27727 2.27908 2.27951 2.28332 2.28467 2.29873 2.30021 2.30229 2.30568 2.30935 2.31174 2.31671 2.31996 2.33349 2.33467 2.33866 2.34064 2.34893 2.35566 2.36712 2.36987 2.37433 2.37558 2.37655 2.37942 2.38173 2.38468 2.38563 2.38831 2.39378 2.39536 2.39797 2.39934 2.40187 2.40276 2.40408 2.40696 2.41051 2.41625 2.41771 2.42297 2.42633 2.42776 2.43332 2.43743 2.44084 2.44485 2.44825 2.45301 2.45835 2.45966 2.46364 2.46484 2.47004 2.47270 2.47418 2.47511 2.47703 2.47813 2.47976 2.48132 2.48201 2.48358 2.48474 2.48587 2.48896 2.49014 2.49227 2.49336 2.49717 2.50059 2.50195 2.50333 2.50561 2.50770 2.51083 2.51363 2.51607 2.51982 2.52130 2.52357 2.52611 2.52894 2.53230 2.53810 2.53876 2.54247 2.54365 2.54682 2.55027 2.55427 2.55626 2.55816 2.55932 2.56162 2.56458 2.56717 2.56923 2.57447 2.57736 2.58055 2.58165 2.58224 2.58505 2.58661 2.58948 2.59305 2.59586 2.59782 2.60195 2.60458 2.60999 2.61151 2.61354 2.61478 2.61525 2.61891 2.62105 2.62255 2.62589 2.62887 2.63030 2.63074 2.63536 2.63567 2.63886 2.64055 2.64139 2.64385 2.64840 2.65009 2.65361 2.65566 2.66557 2.67029 2.67333 2.67923 2.68329 2.68614 2.68943 2.69423 2.69741 2.69995 2.70329 2.70502 2.70624 2.71266 2.71402 2.71954 2.72243 2.72493 2.73050 2.73064 2.73181 2.73451 2.73684 2.73778 2.73867 2.74056 2.74177 2.74265 2.74271 2.74978 2.75058 2.75398 2.75586 2.75742 2.75949 2.76261 2.76746 2.76965 2.77737 2.77971 2.78309 2.79022 2.79224 2.79608 2.80007 2.80065 2.80547 2.80772 2.81126 2.81914 2.82214 2.82438 2.82685 2.82898 2.82972 2.83235 2.83336 2.83687 2.83849 2.84156 2.84573 2.84947 2.84991 2.85357 2.85581 2.85799 2.86165 2.86418 2.86721 2.86910 2.87304 2.87837 2.87986 2.88283 2.89148 2.89493 2.89847 2.89980 2.90277 2.90535 2.91530 2.91930 2.92178 2.92523 2.92714 2.92865 2.93031 2.93247 2.93512 2.94206 2.94739 2.94872 2.95792 2.96458 2.96954 2.97324 2.98029 2.98714 2.99102 2.99316 2.99478 2.99769 3.00079 3.00640 3.01785 3.02239 3.02578 3.03426 3.03931 3.04327 3.04517 3.04609 3.05187 3.06321 3.06527 3.06783 3.06976 3.07535 3.07854 3.08316 3.09273 3.09442 3.10173 3.11219 3.11904 3.12315 3.13420 3.14781 3.15010 3.15462 3.16522 3.16780 3.17096 3.17567 3.17796 3.18616 3.19204 3.20126 3.20695 3.21371 3.25494 3.26642 3.27696 3.29251 3.29381 3.30038 3.30708 3.30992 3.31433 3.31619 3.32268 3.32666 3.32904 3.33296 3.33993 3.34242 3.34526 3.34646 3.34839 3.35169 3.35311 3.35551 3.35668 3.36340 3.36505 3.36641 3.36901 3.37110 3.37744 3.38006 3.38250 3.38633 3.38934 3.39050 3.39665 3.41177 3.41887 3.43403 3.43619 3.43814 3.44188 3.44296 3.45562 3.47472 3.48577 3.48898 3.51501 3.52591 3.53492 3.53564 3.53947 3.54163 3.54252 3.54831 3.54851 3.54947 3.55523 3.55640 3.55704 3.56626 3.56769 3.57035 3.58547 3.59570 3.60179 3.60206 3.60822 3.61413 3.61514 3.62041 3.62334 3.62394 3.63385 3.63477 3.63762 3.64253 3.64531 3.64861 3.65819 3.66318 3.68035 3.68404 3.69002 3.69631 3.89811 3.91774 4.00754 4.00962 4.01614 4.02678 4.04276 4.04725 8.06654 8.70518 8.70627 8.70665 8.70756 8.70849 8.71049 8.71327 18.53540 18.86739</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">11.2210 -8.1990 -1.2096</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.9498</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-425.3228 -437.0061 -428.9608</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.3837 6.8488 -1.4104</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1071 -6.5762 1.4691 21.3837 6.8488 -1.4104</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">74.1581 -84.2658 -79.0064 128.4080 -170.7383 -43.1782 118.5876 27.7817 56.5811 -79.3406</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-37323.7806 -18059.0807 -15861.9006 772.7149 -298.6613 64.2918 -20.9445 28.5340 51.3701 -9599.0834 -8638.8608 -5694.6848 -106.7219 227.5050 36.8902</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C68H71B2CuO5P2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cu"
                                 id="a1"
                                 x3="0.77936"
                                 y3="0.713588"
                                 z3="-0.448338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-4.312333"
                                 y3="1.592844"
                                 z3="-0.340285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="-4.555271"
                                 y3="2.295378"
                                 z3="0.466417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-4.314169"
                                 y3="2.227279"
                                 z3="-1.240082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.901285"
                                 y3="1.011552"
                                 z3="-0.171289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-2.668764"
                                 y3="0.489092"
                                 z3="-1.108082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a7"
                                 x3="0.963141"
                                 y3="-1.24013"
                                 z3="-1.768882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a8"
                                 x3="2.827303"
                                 y3="1.282909"
                                 z3="0.636012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a9"
                                 x3="-5.501364"
                                 y3="0.583452"
                                 z3="-0.48819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-6.820843"
                                 y3="0.975275"
                                 z3="-0.45953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.371875"
                                 y3="-0.773398"
                                 z3="-0.689281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.637726"
                                 y3="-0.210398"
                                 z3="-0.399123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.678201"
                                 y3="-1.313104"
                                 z3="-0.975613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.371721"
                                 y3="1.672906"
                                 z3="-2.321034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.008545"
                                 y3="1.739301"
                                 z3="-1.847338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.572908"
                                 y3="1.180892"
                                 z3="-0.097102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.624591"
                                 y3="1.31345"
                                 z3="-0.998051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.063683"
                                 y3="1.890977"
                                 z3="-2.74341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.778948"
                                 y3="0.911835"
                                 z3="0.934711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="7.643762"
                                 y3="1.141578"
                                 z3="-0.66538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="7.194245"
                                 y3="1.780099"
                                 z3="-3.021744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.217615"
                                 y3="-0.980959"
                                 z3="-3.087239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.046367"
                                 y3="-0.4305"
                                 z3="-5.13023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.950631"
                                 y3="0.023255"
                                 z3="-4.027878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.412911"
                                 y3="-1.694709"
                                 z3="-3.171194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.326677"
                                 y3="-1.413126"
                                 z3="-4.185883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.853344"
                                 y3="0.287645"
                                 z3="-5.051042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.636282"
                                 y3="-2.478776"
                                 z3="-2.454263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.256047"
                                 y3="-1.971635"
                                 z3="-4.239591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.756694"
                                 y3="-0.219662"
                                 z3="-5.923766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.461429"
                                 y3="-2.805726"
                                 z3="-0.934965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.193939"
                                 y3="-5.068876"
                                 z3="0.545659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.841085"
                                 y3="-4.036035"
                                 z3="-1.168285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.453982"
                                 y3="-2.757759"
                                 z3="0.044208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.850115"
                                 y3="-3.864897"
                                 z3="0.793479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="1.200312"
                                 y3="-5.155534"
                                 z3="-0.426484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.064463"
                                 y3="-4.116875"
                                 z3="-1.921028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.70629"
                                 y3="-6.104165"
                                 z3="-0.609703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.461229"
                                 y3="-5.95653"
                                 z3="1.108159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="3.443515"
                                 y3="0.083783"
                                 z3="1.892988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="4.352112"
                                 y3="-1.922935"
                                 z3="3.626359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="3.914238"
                                 y3="0.408769"
                                 z3="3.166926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="3.472097"
                                 y3="-1.260529"
                                 z3="1.518396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="3.925659"
                                 y3="-2.283017"
                                 z3="2.349177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="4.351454"
                                 y3="-0.590649"
                                 z3="4.030014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.938694"
                                 y3="1.442993"
                                 z3="3.490693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.704967"
                                 y3="-0.327407"
                                 z3="5.021631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.706486"
                                 y3="-2.682844"
                                 z3="4.313913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="2.878612"
                                 y3="2.901224"
                                 z3="1.511766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="2.683526"
                                 y3="5.423344"
                                 z3="2.719971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="2.149431"
                                 y3="3.071335"
                                 z3="2.696706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a52"
                                 x3="3.51038"
                                 y3="4.011023"
                                 z3="0.942626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="3.409091"
                                 y3="5.264143"
                                 z3="1.542762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a54"
                                 x3="2.059016"
                                 y3="4.321139"
                                 z3="3.299701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
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                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0383899 0.0231560 0.0223327</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1291  1278  1288  1288  1291 MxSgAt=   149 MxSgA2=   149.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1317  1276  1299  1313  1317 MxSgAt=   149 MxSgA2=   149.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.41466926e+00 -3.22575405e+00 -4.75907927e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="149">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="149">29 6 1 1 6 1 15 15 5 8 8 6 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 1 1 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 8 6 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 5 8 8 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001143415 -0.000228989 -0.000537330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000300661 -0.000134947 0.000462102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000151357 0.000260330 -0.000067782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000275707 -0.000022132 -0.000218426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000284108 0.000215702 0.000048510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099282 -0.000074980 0.000053067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000417286 0.000129632 -0.000359914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000387957 0.000183016 -0.000021580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000904567 -0.000517145 -0.000095372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000487248 0.000442731 0.000112600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000497382 0.000231108 -0.000098121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000133431 -0.000051572 -0.000140647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000362654 -0.000527914 -0.000073559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000202871 0.000055893 0.000139885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000257561 -0.000214878 0.000112606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000187607 -0.000036749 -0.000088962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000085586 -0.000025379 -0.000144382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000067263 0.000055950 0.000120348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000240214 0.000094056 0.000078634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000246290 -0.000017051 0.000069351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000179772 -0.000033484 -0.000175921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000042307 -0.000223494 0.000046327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038068 -0.000115375 -0.000087491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000249714 0.000265163 0.000010802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045243 -0.000005714 0.000088956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000133024 0.000001941 0.000050588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039700 -0.000223940 -0.000047566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000302901 -0.000220099 -0.000100308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000228108 -0.000113304 0.000039622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000159097 -0.000032326 -0.000196881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070970 -0.000150368 -0.000191945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067167 -0.000266406 0.000198502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000082646 0.000119299 -0.000045814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000283491 0.000275379 -0.000215379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000326282 0.000002033 -0.000196052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072478 0.000166959 -0.000065566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056274 -0.000316961 -0.000015378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000138368 -0.000261912 0.000025100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000203342 -0.000084336 0.000224325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072748 0.000039039 -0.000081543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000237631 -0.000250909 0.000408716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000132644 0.000166854 -0.000149207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000448304 -0.000132393 -0.000556621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000319879 -0.000439055 -0.000227338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000075902 0.000057957 0.000006393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000147071 0.000070759 0.000200793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000081922 0.000144699 0.000210358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000104145 -0.000077566 0.000099316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000180296 0.000111529 -0.000000750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000163766 0.000192783 -0.000022650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000119696 -0.000277041 0.000304284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000162054 -0.000266774 -0.000069662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000161758 0.000175176 -0.000096842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066642 -0.000001853 -0.000122621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000183784 0.000200148 -0.000052714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047361 0.000243858 -0.000189235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108445 0.000149991 -0.000186519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000151951 0.000081884 0.000209133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038976 0.000271400 0.000016435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012827 -0.000390898 -0.000234296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000102127 -0.000054864 0.000085562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056072 0.000187174 0.000121876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000192515 0.000320325 0.000175860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000219046 0.000162493 -0.000294371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007817 0.000068764 0.000062151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043232 -0.000226507 -0.000193204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000239517 -0.000252134 0.000583955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000148478 -0.000112137 -0.000047179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000257 -0.000131869 -0.000236273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000162515 -0.000121815 -0.000152571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000159934 0.000372203 0.000026236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087583 -0.000154538 -0.000126290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090050 0.000212804 -0.000280866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000091511 0.000134238 -0.000193252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000512022 -0.000351536 0.000643108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000502016 -0.000579675 0.000469548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000342923 -0.000037150 0.000297208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000330758 -0.000129483 0.000344465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000192798 0.000195114 -0.000678722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000175452 -0.000289057 -0.000144921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000177496 0.000153135 0.000214460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000224435 -0.000032523 0.000356984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001018677 0.000332135 0.000460931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000259858 0.000025956 0.000077768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000117310 -0.000218895 -0.000077925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000382918 -0.000004879 -0.000362017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115105 0.000546622 0.000766067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109359 -0.000243547 -0.000026733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000184702 -0.000167379 -0.000052327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003755 -0.000016689 -0.000345204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000081636 0.000682350 -0.000894594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000169402 -0.000280596 0.000138445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129732 -0.000238167 0.000382098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000120336 -0.000144859 0.000108254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109887 -0.000582048 -0.000894895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002597 0.000016039 0.000070696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062141 0.000327130 0.000242872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109252 0.000016674 0.000279130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000821964 -0.000168946 0.000632898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064152 0.000037237 -0.000302068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000208717 -0.000083462 0.000036582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000302454 0.000302019 -0.000059782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260615 0.000324752 -0.000602392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000349004 0.000350952 -0.000372652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000753842 0.000724219 0.000060763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000833681 -0.000579886 0.000211789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000250173 -0.000237073 0.000017478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000875302 -0.000625000 0.000435418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000063281 0.000282887 -0.000199637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000309310 0.000079754 0.000002112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000265941 0.000302150 0.000015714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199263 0.000021803 0.000075948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062658 0.000365217 -0.000221012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000090749 0.000175072 0.000254288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033074 -0.000570803 -0.000020118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000749960 -0.000172637 0.000269968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000290966 -0.000145940 -0.000041501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000270723 -0.000059347 -0.000104974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131531 0.000173333 -0.000254778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000635150 0.000660555 0.000945555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104955 -0.000025833 -0.000386064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000092259 -0.000250651 -0.000183487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238951 -0.000103099 -0.000177472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000606244 0.001127562 0.000090642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000171620 -0.000814744 0.000097338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000346512 0.000313201 0.000048622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000102598 -0.000129119 0.000194432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006920 0.000166216 -0.000064572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000200549 0.000549443 -0.000199669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000244696 -0.000497291 -0.000231863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000172446 0.000109435 -0.000031264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000297079 0.000082181 -0.000054345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000050078 0.000005649 0.000151060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000392155 0.000039666 -0.000472047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035686 -0.000170158 0.000482480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000073267 0.000222620 0.000327680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000242088 -0.000082020 0.000218361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000037876 -0.000212482 0.000143272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000274255 0.000098362 -0.000247458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052982 -0.000223333 0.000172731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000128731 -0.000089471 -0.000105510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000044795 0.000044286 0.000029373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038578 -0.000082385 0.000087576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006034 0.000187528 0.000021775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079887 0.000300862 -0.000083590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054726 0.000037765 0.000004599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055706 -0.000131704 0.000166870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000051011 0.000226565 -0.000007587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000140617 0.000091965 0.000159810</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.001143415</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000281551</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /home/programes/qq/gaussian/g16.A03/g16/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">-3268.53214674569</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.53214826889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001523193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.53214838859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.53214839250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.53214839358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.53214839285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000728</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">-3268.53214839</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.171773123699e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.695444896400e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.584742806386e+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">NGot=  2147483648 LenX=  2142638069 LenY=  2140258763</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 /home/programes/qq/gaussian/g16.A03/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1180422.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Feb  2 19:04:40 2026</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="149">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="149">Cu C H H C H P P B O O C C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H H H C C C C C C H H H H H H H H H O C C C C H H H C H H H C H H H C H H H C H H H C H H H B O O C C C H H H C H H H C H H H C H H H C C H H C C C C H C H C H H H C C C C H C H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="149">-0.017535 -0.382012 0.106433 0.109365 -0.247097 0.087799 0.310386 0.315555 0.580945 -0.500968 -0.502278 0.232129 0.234320 -0.144299 -0.101930 -0.128909 -0.143241 -0.130585 0.144097 0.153139 0.153144 -0.072495 -0.140127 -0.143909 -0.133411 -0.138309 -0.141404 0.143148 0.153704 0.152627 -0.124816 -0.179853 -0.150443 0.289878 0.090049 -0.147420 0.151607 0.154845 0.150108 -0.132234 -0.179214 -0.147257 0.297980 0.097520 -0.147287 0.147856 0.153053 0.147896 -0.069909 -0.143681 -0.132558 -0.141709 -0.138042 -0.138236 0.142747 0.146475 0.154172 0.157116 0.154850 -0.094608 -0.149016 -0.139133 -0.098875 -0.117610 -0.143112 0.146446 0.127448 0.139879 0.152128 0.150700 0.133038 0.164656 0.144371 0.155263 -0.558064 -0.088980 -0.086647 -0.364258 -0.373463 0.138006 0.137746 0.137554 -0.343708 0.135532 0.134979 0.140722 -0.374046 0.127689 0.128756 0.135337 -0.372945 0.128169 0.129211 0.129503 -0.362721 0.127139 0.130402 0.120327 -0.380080 0.132362 0.128859 0.133285 0.836167 -0.599200 -0.634852 0.260209 0.287081 -0.380747 0.109146 0.120702 0.116986 -0.363212 0.101944 0.115686 0.117850 -0.372647 0.119687 0.115371 0.122166 -0.377834 0.108163 0.123248 0.129008 0.033199 -0.174859 0.090137 0.073062 0.078312 -0.161989 -0.155717 -0.146397 0.143409 -0.142257 0.127313 -0.141625 0.139378 0.132248 0.135752 0.092749 -0.154828 -0.157298 -0.157234 0.125754 -0.155893 0.144422 -0.152165 0.137545 0.140366 0.137682</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="149">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="149">Cu C H H C H P P B O O C C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H H H C C C C C C H H H H H H H H H O C C C C H H H C H H H C H H H C H H H C H H H C H H H B O O C C C H H H C H H H C H H H C H H H C C H H C C C C H C H C H H H C C C C H C H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="149">0.003244 -0.375712 0.103285 0.106662 -0.243164 0.079831 0.310414 0.315465 0.583778 -0.501514 -0.499927 0.233401 0.232908 -0.143633 -0.103401 -0.129210 -0.142998 -0.131182 0.145155 0.153423 0.153430 -0.072091 -0.141638 -0.146982 -0.134256 -0.138042 -0.141648 0.142178 0.153907 0.153030 -0.119613 -0.180579 -0.149280 0.287190 0.093242 -0.146590 0.150752 0.154520 0.149820 -0.130946 -0.181432 -0.149238 0.296977 0.096906 -0.146937 0.147531 0.153530 0.149099 -0.073230 -0.143072 -0.133787 -0.142343 -0.137908 -0.137427 0.147119 0.147625 0.154316 0.157456 0.155134 -0.098505 -0.148085 -0.139406 -0.092584 -0.122763 -0.143317 0.147969 0.126174 0.143328 0.152728 0.151032 0.134120 0.164683 0.145384 0.155594 -0.558166 -0.089248 -0.086240 -0.350103 -0.373417 0.137676 0.137601 0.137163 -0.345164 0.135501 0.135032 0.140861 -0.372834 0.127838 0.128439 0.135698 -0.374975 0.128957 0.131446 0.130815 -0.365932 0.125477 0.131734 0.121805 -0.379947 0.132745 0.129255 0.133475 0.810075 -0.593233 -0.636426 0.265136 0.286265 -0.380270 0.108650 0.119391 0.116831 -0.362477 0.101741 0.115098 0.118397 -0.376919 0.123316 0.119155 0.124301 -0.378870 0.109000 0.125887 0.129451 0.018664 -0.174005 0.088326 0.070935 0.079078 -0.164942 -0.158475 -0.142560 0.142136 -0.143285 0.127374 -0.147270 0.136378 0.133671 0.137624 0.093530 -0.159214 -0.157648 -0.155002 0.125388 -0.155350 0.141957 -0.152571 0.137321 0.140138 0.137915</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.56882112e+00 -3.13366187e+00 -8.20736760e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">11.6128 -7.9650 -2.0861</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">14.2355</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-422.6327 -438.1143 -428.8078</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">23.0671 10.5700 0.1377</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.2189 -8.2627 1.0438 23.0671 10.5700 0.1377</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">79.7631 -75.4375 -91.8150 130.0959 -185.4781 -63.4372 121.7961 30.2899 51.8000 -77.2488</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-MAGINET034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">BAEZA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">441</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C68H71B2CuO5P2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECPFreq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                  </atom>
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id="auxInfo">AuxInfo=1/0/N:79,83,14,50,23,61,17,18,53,54,26,27,64,65,45,36,16,15,52,51,25,24,63,62,41,32,42,33,77,49,22,60,44,35,40,31,43,34,76,75,8,7;87,91,95,99,108,112,116,120,135,146,131,133,142,144,129,130,140,141,2,78,128,139,124,5,125,13,12,106,107,9,103,11,10,104,105;1/E:(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)(41,42);(1,2,3,4)(5,6,7,8)(11,12)(13,14)(15,16)(17,18)(26,27)(28,29)(32,33)(34,35);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3;9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,31.4;/rA:149nCuCHHCHP4P4BOOCCC3C3C3C3C3HHHC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHHHHHOCC3C3CHHHCHHHCHHHCHHHCHHHCHHHB4OO3CCCHHHCHHHCHHHCHHHC3CHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:;s2;s2;s2;s5;s1;s1;s2;s9;s9;s10;s11s12;;;;s14s16;s14s15;s16;s17;s14;s7;;s22;s22;s23s25;s23s24;s25;s26;s23;s7;;s31;s31;s32s34;s32s33;s33;s36;s32;s8;;s40;s40;s41s43;s41s42;s42;s45;s41;s8;;s49;s49;s50s52;s50s51;s51;s52;s53;s54;s50;s7;;s60;s60;s61s63;s61s62;s62;s63;s64;s65;s61;s15;s24;s18;s27;s34s43;s35s44;s8s15s16;;s76;s79;s79;s79;s76;s83;s83;s83;s13;s87;s87;s87;s13;s91;s91;s91;s12;s95;s95;s95;s12;s99;s99;s99;s5s78;s103;s1s103;s104;s105s106;s106;s108;s108;s108;s106;s112;s112;s112;s107;s116;s116;s116;s107;s120;s120;s120;s78;s5s124;s125;s78;s124;s128;s128;s129;s129;s130;s130;s131s133;s131;s133;s135;s125;s139;s139;s140;s140;s141;s141;s142s144;s142;s144;s146;/rC:,7794,,7136,-,4483;-4,3123,1,5928,-,3403;-4,5553,2,2954,,4664;-4,3142,2,2273,-1,2401;-2,9013,1,0116,-,1713;-2,6688,,4891,-1,1081;,9631,-1,2401,-1,7689;2,8273,1,2829,,6360;-5,5014,,5835,-,4882;-6,8208,,9753,-,4595;-5,3719,-,7734,-,6893;-7,6377,-,2104,-,3991;-6,6782,-1,3131,-,9756;6,3717,1,6729,-2,3210;4,0085,1,7393,-1,8473;5,5729,1,1809,-,0971;6,6246,1,3135,-,9981;5,0637,1,8910,-2,7434;5,7789,,9118,,9347;7,6438,1,1416,-,6654;7,1942,1,7801,-3,0217;2,2176,-,9810,-3,0872;4,0464,-,4305,-5,1302;1,9506,,0233,-4,0279;3,4129,-1,6947,-3,1712;4,3267,-1,4131,-4,1859;2,8533,,2876,-5,0510;3,6363,-2,4788,-2,4543;5,2560,-1,9716,-4,2396;4,7567,-,2197,-5,9238;1,4614,-2,8057,-,9350;2,1939,-5,0689,,5457;,8411,-4,0360,-1,1683;2,4540,-2,7578,,0442;2,8501,-3,8649,,7935;1,2003,-5,1555,-,4265;,0645,-4,1169,-1,9210;,7063,-6,1042,-,6097;2,4612,-5,9565,1,1082;3,4435,,0838,1,8930;4,3521,-1,9229,3,6264;3,9142,,4088,3,1669;3,4721,-1,2605,1,5184;3,9257,-2,2830,2,3492;4,3515,-,5906,4,0300;3,9387,1,4430,3,4907;4,7050,-,3274,5,0216;4,7065,-2,6828,4,3139;2,8786,2,9012,1,5118;2,6835,5,4233,2,7200;2,1494,3,0713,2,6967;3,5104,4,0110,,9426;3,4091,5,2641,1,5428;2,0590,4,3211,3,2997;1,6500,2,2229,3,1552;4,0785,3,9061,,0237;3,9006,6,1174,1,0855;1,4912,4,4339,4,2180;2,6043,6,4015,3,1841;-,5212,-1,7803,-2,7052;-2,9075,-2,5859,-3,9186;-,5196,-2,2131,-4,0340;-1,7210,-1,7720,-1,9933;-2,9123,-2,1685,-2,5898;-1,7118,-2,6118,-4,6355;,4043,-2,2392,-4,6032;-1,7160,-1,4469,-,9596;-3,8331,-2,1105,-2,0176;-1,7054,-2,9424,-5,6698;-3,8340,-2,8863,-4,3992;2,9883,1,8918,-2,1845;1,0246,,5904,-3,9666;4,8588,2,1644,-3,7731;2,6294,1,0589,-5,7817;3,0593,-1,5440,,2412;4,0116,-3,6939,1,7700;4,2557,1,3921,-,5176;-,8533,1,4059,1,2600;4,0039,-4,7664,2,8620;4,1007,-5,7633,2,4243;4,8555,-4,6394,3,5352;3,0836,-4,7325,3,4523;5,3318,-3,7992,,9691;6,1886,-3,6537,1,6350;5,4135,-4,7872,,5046;5,3814,-3,0432,,1793;-6,7796,-1,4627,-2,4940;-5,9878,-2,1306,-2,8453;-7,7408,-1,8922,-2,7907;-6,6569,-,4988,-2,9969;-6,7979,-2,6749,-,3072;-6,0839,-3,3714,-,7577;-6,5861,-2,6156,,7623;-7,8036,-3,0853,-,4439;-7,9950,-,4268,1,0714;-7,0985,-,5782,1,6787;-8,5069,,4646,1,4453;-8,6600,-1,2856,1,2029;-8,9043,,0186,-1,2120;-8,6790,,3300,-2,2340;-9,5085,-,8938,-1,2480;-9,5047,,8035,-,7427;-1,6788,2,1000,,0378;-2,0924,3,4997,,0866;-,6639,2,0840,-1,1260;-1,1809,4,3031,-,6274;-,6641,3,3497,-1,7643;-1,9129,5,5395,-1,1444;-1,2726,6,1363,-1,8041;-2,8181,5,2626,-1,6900;-2,2103,6,1721,-,3014;-,0474,4,7430,,3082;,6297,5,4626,-,1641;-,4859,5,2152,1,1926;,5382,3,8838,,6401;,7386,3,6700,-2,2683;1,4751,3,5905,-1,4638;1,0210,2,9668,-3,0606;,7897,4,6821,-2,6850;-1,6347,3,2726,-2,9484;-1,6352,4,1894,-3,5476;-1,3397,2,4394,-3,5948;-2,6530,3,0829,-2,5972;-1,3324,,1737,1,5283;-2,7289,-,0608,,9510;-2,8364,-1,0726,,5455;,0573,1,7566,1,7478;-,6606,-,8520,2,3635;,1039,-,4887,3,4809;-,7202,-2,2080,2,0155;,7940,-1,4446,4,2179;,1417,,5555,3,7788;-,0279,-3,1665,2,7506;-1,2971,-2,5161,1,1479;,7317,-2,7888,3,8549;1,3824,-1,1398,5,0781;-,0766,-4,2095,2,4524;1,2699,-3,5354,4,4312;-3,7140,,0101,2,1090;-4,4196,-1,1274,2,5080;-3,9053,1,1935,2,8316;-5,2940,-1,0902,3,5935;-4,2835,-2,0541,1,9568;-4,7894,1,2416,3,9047;-3,3514,2,0838,2,5452;-5,4869,,0978,4,2931;-5,8286,-1,9895,3,8870;-4,9307,2,1737,4,4445;-6,1719,,1336,5,1352;/R:/0/N:79,83,87,91,95,99,108,112,116,120,135,146,14,50,23,61,131,133,142,144,17,18,53,54,26,27,64,65,45,36,129,130,140,141,16,15,52,51,25,2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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">63 12 1 1 12 1 31 31 11 16 16 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 16 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 16 16 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="149">62.9295992 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 30.9737634 30.9737634 11.0093053 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="149">3 0 1 1 0 1 1 1 3 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="149">17.6900000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 180.0000000 180.0000000 2.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /home/programes/qq/gaussian/g16.A03/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "I5-R1a-2-SMD.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="164">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="164">1 1 1 2 2 2 2 5 5 5 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 22 22 23 23 23 24 24 25 25 26 27 31 31 32 32 32 33 33 34 34 35 36 40 40 41 41 41 42 42 43 43 44 45 49 49 50 50 50 51 51 52 52 53 54 55 60 60 61 61 61 62 62 63 63 64 65 67 72 76 76 78 78 78 79 79 79 83 83 83 87 87 87 91 91 91 95 95 95 99 99 99 103 103 104 105 106 106 106 107 107 108 108 108 112 112 112 116 116 116 120 120 120 124 124 125 125 128 128 129 129 130 130 131 131 133 133 135 139 139 140 140 141 141 142 142 144 144 146</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="164">7 8 105 3 4 5 9 6 103 125 22 31 60 40 49 77 10 11 12 13 13 95 99 87 91 17 18 21 18 71 77 17 19 77 20 73 24 25 26 27 30 27 72 26 28 29 74 33 34 35 36 39 36 37 35 75 76 38 42 43 44 45 48 45 46 44 75 76 47 51 52 53 54 59 54 55 53 56 57 58 127 62 63 64 65 70 65 66 64 67 68 69 126 122 79 83 103 124 127 80 81 82 84 85 86 88 89 90 92 93 94 96 97 98 100 101 102 104 105 106 107 107 108 112 116 120 109 110 111 113 114 115 117 118 119 121 122 123 125 128 126 139 129 130 131 132 133 134 135 136 135 137 138 140 141 142 143 144 145 146 147 146 148 149</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="164">2.3653 2.3862 2.1025 1.097 1.101 1.5354 1.5667 1.0975 1.6501 1.5618 1.8382 1.8425 1.8362 1.8433 1.8408 1.8393 1.3767 1.3778 1.4411 1.4421 1.5713 1.5287 1.5223 1.5291 1.5217 1.3941 1.3917 1.0858 1.3926 1.0853 1.3964 1.3912 1.086 1.3988 1.0858 1.0849 1.4016 1.3947 1.3914 1.3947 1.0857 1.3898 1.0876 1.3942 1.0857 1.0856 1.0857 1.3975 1.3951 1.3934 1.3928 1.0843 1.3902 1.0846 1.3943 1.3705 1.5271 1.0851 1.3965 1.3958 1.3938 1.3921 1.0843 1.391 1.084 1.3933 1.3718 1.5275 1.0852 1.4017 1.3981 1.392 1.3932 1.0856 1.3906 1.086 1.3931 1.0854 1.0857 1.0855 2.176 1.3976 1.3951 1.3929 1.3944 1.0861 1.3935 1.0855 1.39 1.0836 1.0857 1.0858 1.9133 3.0244 1.5306 1.5477 1.63 1.349 1.0909 1.0931 1.0929 1.094 1.0949 1.0949 1.0944 1.0939 1.0938 1.094 1.0945 1.0919 1.0948 1.0933 1.0938 1.0942 1.0919 1.0948 1.094 1.4603 1.5443 1.4093 1.4175 1.5712 1.5271 1.5342 1.5245 1.533 1.096 1.0926 1.0951 1.0951 1.0943 1.0914 1.0937 1.0963 1.0957 1.0952 1.095 1.0937 1.5293 1.4836 1.0954 1.5219 1.4017 1.4013 1.3903 1.0865 1.3922 1.0865 1.3938 1.0859 1.3925 1.0859 1.0859 1.3967 1.3998 1.3943 1.0868 1.3912 1.087 1.3922 1.0866 1.3948 1.0864 1.0861</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="164">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="295">7 7 8 3 3 3 4 4 5 2 2 2 6 6 103 1 1 1 22 22 31 1 1 1 40 40 49 2 2 10 9 9 10 10 10 13 13 95 11 11 11 12 12 87 17 17 18 18 18 71 17 17 19 14 14 16 14 14 15 7 7 24 26 26 27 22 22 27 22 22 26 23 23 25 23 23 24 7 7 33 35 35 36 31 31 36 31 31 35 32 32 34 32 32 33 8 8 42 44 44 45 40 40 45 40 40 44 41 41 43 41 41 42 8 8 51 53 53 54 49 49 54 49 49 53 50 50 52 50 50 51 51 7 7 62 64 64 65 60 60 65 60 60 64 61 61 63 61 61 62 63 24 34 35 35 35 44 44 79 8 8 15 103 103 124 76 76 76 80 80 81 76 76 76 84 84 85 13 13 13 88 88 89 13 13 13 92 92 93 12 12 12 96 96 97 12 12 12 100 100 101 5 5 5 78 78 104 103 1 1 103 104 104 104 107 107 108 105 105 105 106 106 116 106 106 106 109 109 110 106 106 106 113 113 114 107 107 107 117 117 118 107 107 107 121 121 122 72 78 78 125 5 5 5 124 124 126 67 55 124 124 129 128 128 131 128 128 133 129 129 135 130 130 135 131 131 133 125 125 140 139 139 142 139 139 144 140 140 146 141 141 146 142 142 144</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="295">1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 65 65 65 67 72 75 76 76 76 76 76 76 77 77 77 78 78 78 79 79 79 79 79 79 83 83 83 83 83 83 87 87 87 87 87 87 91 91 91 91 91 91 95 95 95 95 95 95 99 99 99 99 99 99 103 103 103 103 103 103 104 105 105 105 106 106 106 106 106 106 107 107 107 107 107 107 108 108 108 108 108 108 112 112 112 112 112 112 116 116 116 116 116 116 120 120 120 120 120 120 122 124 124 124 125 125 125 125 125 125 126 127 128 128 128 129 129 129 130 130 130 131 131 131 133 133 133 135 135 135 139 139 139 140 140 140 141 141 141 142 142 142 144 144 144 146 146 146</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="295">8 105 105 4 5 9 5 9 9 6 103 125 103 125 125 22 31 60 31 60 60 40 49 77 49 77 77 10 11 11 12 13 13 95 99 95 99 99 12 87 91 87 91 91 18 21 21 71 77 77 19 77 77 16 20 20 15 73 73 24 25 25 27 30 30 27 72 72 26 28 28 25 29 29 24 74 74 33 34 34 36 39 39 36 37 37 35 75 75 34 76 76 33 38 38 42 43 43 45 48 48 45 46 46 44 75 75 43 76 76 42 47 47 51 52 52 54 59 59 54 55 55 53 56 56 52 57 57 51 58 58 127 62 63 63 65 70 70 65 66 66 64 67 67 63 68 68 62 69 69 126 122 43 44 79 83 79 83 83 15 16 16 124 127 127 80 81 82 81 82 82 84 85 86 85 86 86 88 89 90 89 90 90 92 93 94 93 94 94 96 97 98 97 98 98 100 101 102 101 102 102 78 104 105 104 105 105 106 103 107 107 107 108 112 108 112 112 106 116 120 116 120 120 109 110 111 110 111 111 113 114 115 114 115 115 117 118 119 118 119 119 121 122 123 122 123 123 120 125 128 128 124 126 139 126 139 139 125 78 129 130 130 131 132 132 133 134 134 135 136 136 135 137 137 133 138 138 140 141 141 142 143 143 144 145 145 146 147 147 146 148 148 144 149 149</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="295">112.5874 114.3163 125.4592 103.3912 111.4102 108.2983 108.038 107.0283 117.6415 106.3179 116.4255 116.133 105.3806 105.2565 106.2642 109.6931 118.0462 117.7019 105.061 103.1459 101.5034 116.2052 116.735 113.3061 103.7789 101.9287 102.978 122.8235 125.2361 111.9254 108.0586 108.2041 102.4663 106.8122 108.9961 113.3475 114.6913 109.9072 102.5722 107.0879 108.6008 113.1068 114.7603 110.0864 119.927 120.0307 120.0421 119.8045 120.3821 119.8134 119.7011 120.1895 120.1094 120.1353 120.122 119.7417 119.985 120.3351 119.6733 116.8942 123.7722 119.3081 119.8297 120.0937 120.0759 120.4395 119.8677 119.6868 120.1417 120.4092 119.447 120.3016 120.1471 119.5494 119.9616 120.262 119.7748 123.5358 118.7419 117.5989 120.9211 119.9333 119.1437 120.3426 119.9577 119.6931 123.5048 116.4619 120.0291 117.1767 124.6595 118.0861 120.4434 119.8036 119.7523 125.6894 116.7679 117.5195 120.8504 119.9978 119.1433 120.3166 120.14 119.5432 123.6014 116.2784 120.092 117.1533 124.6683 118.0363 120.5207 119.8001 119.6757 119.6286 121.1164 118.8729 119.6755 120.1795 120.145 120.6282 120.0863 119.2853 120.3848 120.2908 119.3226 120.338 120.1503 119.5117 120.0962 120.2871 119.6137 103.3548 125.1043 115.6745 119.2058 119.9369 120.1374 119.9249 119.8725 120.4595 119.6678 121.0903 118.9831 119.9264 119.4663 121.4495 119.0455 120.4206 120.0265 119.5528 143.7457 172.4432 116.7291 107.6437 111.9568 108.0763 112.1103 107.8824 109.0134 118.3337 122.2652 119.37 110.9891 128.3993 120.0748 110.666 110.7397 111.5609 106.476 108.5945 108.6367 110.106 110.1595 111.4136 108.6342 108.1606 108.289 109.3027 111.471 111.272 108.009 108.0103 108.6592 109.718 111.4937 110.668 108.1272 108.0182 108.7145 111.2438 108.8344 111.6373 107.865 108.8375 108.307 111.7789 110.5714 109.6041 108.7032 108.0618 108.0131 100.915 115.2575 112.613 121.7707 103.1664 102.7822 110.2628 102.4159 136.6529 109.2705 103.4993 108.8528 109.4136 113.8252 111.8539 109.1747 102.4717 109.6571 107.6396 114.4776 112.4068 109.7399 111.3887 111.1574 109.7116 108.7526 107.9036 107.8034 112.4726 108.691 110.862 108.2243 108.4587 108.0027 111.1728 109.9446 111.27 108.1485 108.3883 107.7986 112.3837 108.8806 110.4979 108.3042 108.6872 107.9674 138.4505 112.9121 125.6382 121.3341 105.4721 110.9397 116.3196 111.7757 107.263 105.1389 114.4885 165.7089 121.1021 120.6617 118.1621 121.0017 119.117 119.8752 120.9252 119.6906 119.3717 120.1906 119.7287 120.0807 120.2178 119.6026 120.1773 119.4995 120.1841 120.3161 120.428 121.3731 118.1615 121.1648 119.0935 119.7413 120.9514 119.1275 119.9211 120.0556 119.7876 120.1557 120.2788 119.7049 120.0152 119.3773 120.3391 120.2835</array>
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                               size="295">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="472">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="472">8 8 8 105 105 105 7 7 7 105 105 105 7 7 8 8 3 3 3 4 4 4 9 9 9 3 3 4 4 5 5 2 2 2 6 6 6 125 125 125 2 2 2 6 6 6 103 103 103 1 1 31 31 60 60 1 1 22 22 60 60 1 1 22 22 31 31 1 1 49 49 77 77 1 1 40 40 77 77 1 1 40 40 49 49 2 11 2 10 9 9 9 9 9 9 10 10 10 95 95 95 99 99 99 10 10 10 13 13 13 99 99 99 10 10 10 13 13 13 95 95 95 11 11 11 12 12 12 91 91 91 11 11 11 12 12 12 87 87 87 18 18 21 21 17 17 21 21 71 71 77 77 18 18 71 71 19 19 77 77 17 17 19 19 7 7 25 25 7 7 24 24 27 27 30 30 26 26 30 30 22 22 72 72 22 27 22 22 28 28 7 7 34 34 7 7 33 33 36 36 39 39 35 35 39 39 31 31 37 37 31 31 75 75 31 35 32 32 32 34 34 34 8 8 43 43 8 8 42 42 45 45 48 48 44 44 48 48 40 40 46 46 40 40 75 75 40 44 41 41 41 43 43 43 8 8 52 52 8 8 51 51 54 54 59 59 53 53 59 59 49 49 55 55 49 54 49 49 56 56 51 7 7 63 63 7 7 62 62 65 65 70 70 64 64 70 70 60 60 66 66 60 60 67 67 60 64 63 24 35 35 35 44 44 44 83 83 83 35 35 35 44 44 44 79 79 79 124 124 124 127 127 127 103 103 127 127 103 124 5 78 105 5 5 78 78 104 104 103 103 103 1 1 1 103 103 103 104 104 104 108 108 108 112 112 112 104 104 104 107 107 107 112 112 112 104 104 104 107 107 107 108 108 108 105 105 105 106 106 106 120 120 120 105 105 105 106 106 106 116 116 116 107 121 123 78 78 78 128 128 128 78 78 125 125 5 124 139 5 5 124 124 126 126 124 124 130 130 124 124 129 129 128 128 132 132 128 128 134 134 129 129 136 136 130 130 137 137 125 125 141 141 125 125 140 140 139 139 143 143 139 139 145 145 140 140 147 147 141 141 148 148</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="472">7 7 7 7 7 7 8 8 8 8 8 8 105 105 105 105 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 103 103 103 103 103 103 103 103 103 125 125 125 125 125 125 125 125 125 22 22 22 22 22 22 31 31 31 31 31 31 60 60 60 60 60 60 40 40 40 40 40 40 49 49 49 49 49 49 77 77 77 77 77 77 10 10 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 95 95 95 95 95 95 95 95 95 99 99 99 99 99 99 99 99 99 87 87 87 87 87 87 87 87 87 91 91 91 91 91 91 91 91 91 17 17 17 17 18 18 18 18 18 18 18 18 77 77 77 77 17 17 17 17 77 77 77 77 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 72 72 26 26 26 26 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 35 35 35 35 75 75 76 76 76 76 76 76 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 45 45 45 45 44 44 44 44 75 75 76 76 76 76 76 76 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 54 54 54 54 55 55 53 53 53 53 127 62 62 62 62 63 63 63 63 64 64 64 64 65 65 65 65 65 65 65 65 64 64 64 64 67 67 126 122 79 79 79 79 79 79 79 79 79 83 83 83 83 83 83 83 83 83 103 103 103 103 103 103 124 124 124 124 127 127 104 104 104 105 105 105 105 105 105 106 106 106 107 107 107 107 107 107 107 107 107 107 107 107 107 107 107 108 108 108 108 108 108 108 108 108 112 112 112 112 112 112 112 112 112 116 116 116 116 116 116 116 116 116 120 120 120 120 120 120 120 120 120 122 122 122 125 125 125 125 125 125 128 128 128 128 126 126 126 139 139 139 139 139 139 129 129 129 129 130 130 130 130 131 131 131 131 133 133 133 133 135 135 135 135 135 135 135 135 140 140 140 140 141 141 141 141 142 142 142 142 144 144 144 144 146 146 146 146 146 146 146 146</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="472">22 31 60 22 31 60 40 49 77 40 49 77 103 107 103 107 6 103 125 6 103 125 6 103 125 10 11 10 11 10 11 78 104 105 78 104 105 78 104 105 124 126 139 124 126 139 124 126 139 24 25 24 25 24 25 33 34 33 34 33 34 62 63 62 63 62 63 42 43 42 43 42 43 51 52 51 52 51 52 15 16 15 16 15 16 12 12 13 13 13 95 99 12 87 91 11 87 91 11 87 91 11 87 91 96 97 98 96 97 98 96 97 98 100 101 102 100 101 102 100 101 102 88 89 90 88 89 90 88 89 90 92 93 94 92 93 94 92 93 94 16 20 16 20 15 73 15 73 14 73 14 73 8 16 8 16 14 20 14 20 8 15 8 15 27 72 27 72 26 28 26 28 25 29 25 29 24 74 24 74 23 74 23 74 122 122 23 29 23 29 36 37 36 37 35 75 35 75 34 76 34 76 33 38 33 38 32 38 32 38 32 76 32 76 43 43 44 79 83 44 79 83 45 46 45 46 44 75 44 75 43 76 43 76 42 47 42 47 41 47 41 47 41 76 41 76 34 34 35 79 83 35 79 83 54 55 54 55 53 56 53 56 52 57 52 57 51 58 51 58 50 58 50 58 127 127 50 57 50 57 78 65 66 65 66 64 67 64 67 63 68 63 68 62 69 62 69 61 69 61 69 61 68 61 68 126 126 125 120 80 81 82 80 81 82 80 81 82 84 85 86 84 85 86 84 85 86 5 104 105 5 104 105 125 128 125 128 55 55 106 106 106 1 107 1 107 1 107 107 108 112 106 116 120 106 116 120 105 116 120 105 116 120 105 116 120 109 110 111 109 110 111 109 110 111 113 114 115 113 114 115 113 114 115 117 118 119 117 118 119 117 118 119 121 122 123 121 122 123 121 122 123 72 72 72 5 126 139 5 126 139 129 130 129 130 67 67 67 140 141 140 141 140 141 131 132 131 132 133 134 133 134 135 136 135 136 135 137 135 137 133 138 133 138 131 138 131 138 142 143 142 143 144 145 144 145 146 147 146 147 146 148 146 148 144 149 144 149 142 149 142 149</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="441">0.00001 0.00020 0.00039 0.00094 0.00144 0.00201 0.00229 0.00242 0.00267 0.00297 0.00320 0.00340 0.00345 0.00382 0.00419 0.00426 0.00457 0.00465 0.00489 0.00530 0.00559 0.00583 0.00593 0.00671 0.00720 0.00760 0.00813 0.00873 0.00904 0.01006 0.01069 0.01181 0.01209 0.01255 0.01292 0.01334 0.01440 0.01497 0.01501 0.01556 0.01598 0.01665 0.01698 0.01721 0.01761 0.01776 0.01784 0.01787 0.01792 0.01796 0.01806 0.01821 0.01824 0.01835 0.01856 0.01874 0.01880 0.01884 0.01900 0.01916 0.01940 0.02011 0.02039 0.02065 0.02144 0.02163 0.02218 0.02253 0.02277 0.02292 0.02305 0.02315 0.02340 0.02387 0.02420 0.02432 0.02442 0.02457 0.02466 0.02489 0.02504 0.02517 0.02525 0.02547 0.02570 0.02603 0.02616 0.02624 0.02633 0.02641 0.02660 0.02685 0.02731 0.02754 0.02761 0.02816 0.02816 0.02843 0.02865 0.02874 0.02885 0.02890 0.02900 0.02902 0.02908 0.02911 0.02948 0.02961 0.03020 0.03081 0.03287 0.03319 0.03513 0.03534 0.03646 0.03751 0.03944 0.04000 0.04022 0.04130 0.04229 0.04267 0.04328 0.04433 0.04458 0.04467 0.04482 0.04534 0.04562 0.04577 0.04596 0.04599 0.04612 0.04618 0.04622 0.04638 0.04650 0.04670 0.04701 0.04704 0.04747 0.04818 0.04837 0.04883 0.05261 0.05346 0.05402 0.05498 0.05732 0.05951 0.06070 0.06225 0.06342 0.06550 0.06801 0.07042 0.07232 0.07317 0.07400 0.07497 0.07644 0.07806 0.08026 0.08260 0.08505 0.08677 0.09020 0.09591 0.09670 0.09802 0.10675 0.10900 0.10943 0.10946 0.10969 0.10985 0.11020 0.11049 0.11118 0.11409 0.11492 0.11518 0.11551 0.11613 0.11639 0.11737 0.11751 0.11890 0.11915 0.11967 0.11981 0.12027 0.12066 0.12087 0.12176 0.12260 0.12286 0.12311 0.12318 0.12324 0.12328 0.12353 0.12365 0.12386 0.12413 0.12426 0.12461 0.12479 0.12499 0.12550 0.12571 0.12646 0.12791 0.12813 0.12858 0.12884 0.12942 0.13039 0.13178 0.13237 0.13370 0.13509 0.13827 0.13918 0.14170 0.14284 0.14366 0.14395 0.14472 0.14718 0.14780 0.14902 0.14924 0.14957 0.15011 0.15133 0.15265 0.15430 0.15500 0.15765 0.15986 0.16036 0.16100 0.16384 0.17034 0.17072 0.17172 0.17357 0.17616 0.17674 0.17836 0.17918 0.18043 0.18155 0.18518 0.19038 0.19089 0.19161 0.19249 0.19261 0.19336 0.19357 0.19373 0.19399 0.19413 0.19445 0.19452 0.19470 0.19491 0.19530 0.19544 0.19714 0.19913 0.20111 0.20277 0.20647 0.21058 0.21228 0.21537 0.21992 0.22229 0.22728 0.23109 0.23300 0.23728 0.24069 0.24158 0.24351 0.24889 0.25200 0.25442 0.25895 0.25999 0.26193 0.26718 0.26861 0.26926 0.27493 0.27726 0.27971 0.28010 0.28161 0.28260 0.28673 0.28691 0.28870 0.28924 0.29246 0.29360 0.29443 0.29485 0.29737 0.30429 0.30576 0.31158 0.31422 0.31910 0.32282 0.32541 0.32868 0.33050 0.33309 0.33524 0.33698 0.33793 0.33970 0.34069 0.34094 0.34102 0.34272 0.34324 0.34339 0.34356 0.34393 0.34415 0.34476 0.34503 0.34583 0.34591 0.34605 0.34648 0.34683 0.34717 0.34744 0.34804 0.34825 0.34838 0.34861 0.34954 0.34972 0.35115 0.35127 0.35180 0.35189 0.35270 0.35299 0.35474 0.35578 0.35735 0.35978 0.36243 0.36323 0.36441 0.36473 0.36512 0.36513 0.36534 0.36549 0.36571 0.36586 0.36604 0.36622 0.36630 0.36650 0.36673 0.36697 0.36712 0.36736 0.36788 0.36823 0.36829 0.36845 0.36863 0.36898 0.36923 0.36975 0.37000 0.37044 0.37080 0.37159 0.37254 0.37316 0.37569 0.37762 0.38006 0.38492 0.39075 0.39387 0.39655 0.40913 0.41205 0.41606 0.42844 0.42971 0.43110 0.43125 0.43209 0.43231 0.43246 0.43273 0.43769 0.44060 0.44608 0.46856 0.47726 0.47935 0.48231 0.48290 0.48384 0.48451 0.48622 0.48685 0.48708 0.48746 0.48768 0.48820 0.48860 0.48916 0.48934 0.49569 0.51312 0.51948 0.52169 0.52338 0.52466 0.52468 0.52511 0.53033 0.53504 0.56872 0.78661</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 87.97 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00517922 0.00002539 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000675 0.00000126 0.00000126</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="931">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472</array>
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                     <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">0.000014 0.000002 0.033429 0.005185</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.739190e-08</scalar>
                     </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.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.2138074236</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C68H71B2CuO5P2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0383899 0.0231560 0.0223327</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1317  1276  1299  1313  1317 MxSgAt=   149 MxSgA2=   149.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="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">-3268.53214839365</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3268.53214839</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.171773130134e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.695444893609e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.584742802951e+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">NGot=  2147483648 LenX=  2142638069 LenY=  2140258763</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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=   149.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process    150 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   7.4257, EpsInf=   1.9740)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">46118 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    2147483648 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      96.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      15 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   450 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">450 vectors produced by pass  0 Test12= 3.29D-13 1.00D-09 XBig12= 4.05D+02 3.03D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    15 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">450 vectors produced by pass  1 Test12= 3.29D-13 1.00D-09 XBig12= 2.83D+01 7.09D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">450 vectors produced by pass  2 Test12= 3.29D-13 1.00D-09 XBig12= 6.28D-01 8.27D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  3 Test12= 3.29D-13 1.00D-09 XBig12= 7.32D-03 6.67D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  4 Test12= 3.29D-13 1.00D-09 XBig12= 5.47D-05 4.22D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">447 vectors produced by pass  5 Test12= 3.29D-13 1.00D-09 XBig12= 3.69D-07 3.05D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">382 vectors produced by pass  6 Test12= 3.29D-13 1.00D-09 XBig12= 2.23D-09 2.36D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">74 vectors produced by pass  7 Test12= 3.29D-13 1.00D-09 XBig12= 1.24D-11 1.44D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">8 vectors produced by pass  8 Test12= 3.29D-13 1.00D-09 XBig12= 6.71D-14 1.45D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass  9 Test12= 3.29D-13 1.00D-09 XBig12= 3.56D-15 1.79D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 10 Test12= 3.29D-13 1.00D-09 XBig12= 2.38D-15 1.04D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  3162 with   450 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000     1058.72 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /home/programes/qq/gaussian/g16.A03/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT419060.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Feb  2 21:37:07 2026</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="279">-19.32431 -19.25312 -19.24867 -19.21710 -19.19220 -10.36688 -10.36606 -10.34204 -10.34033 -10.32428 -10.31876 -10.31277 -10.31214 -10.31200 -10.31015 -10.31002 -10.30987 -10.30972 -10.30762 -10.30589 -10.30523 -10.30461 -10.30364 -10.30265 -10.30265 -10.30200 -10.30144 -10.30108 -10.30087 -10.30063 -10.30048 -10.29949 -10.29935 -10.29888 -10.29827 -10.29801 -10.29790 -10.29773 -10.29756 -10.29756 -10.29730 -10.29717 -10.29707 -10.29695 -10.29657 -10.29377 -10.29250 -10.28771 -10.28759 -10.28645 -10.28618 -10.28517 -10.28477 -10.28384 -10.28301 -10.28237 -10.28227 -10.28092 -10.28059 -10.27961 -10.27774 -10.27189 -10.27132 -10.27073 -10.27036 -10.26517 -10.26377 -10.25634 -10.25601 -10.24990 -10.23337 -10.23194 -10.22272 -6.84833 -6.79574 -4.37570 -2.88015 -2.87913 -2.87567 -1.20567 -1.14655 -1.09574 -1.07533 -1.02974 -0.97543 -0.97218 -0.96337 -0.96031 -0.95636 -0.95521 -0.95268 -0.94288 -0.92324 -0.89923 -0.89163 -0.88225 -0.87316 -0.86500 -0.86470 -0.84999 -0.84776 -0.84713 -0.84626 -0.84506 -0.84398 -0.84185 -0.84063 -0.83593 -0.83501 -0.83336 -0.82842 -0.82290 -0.81599 -0.81359 -0.79478 -0.79101 -0.78573 -0.77577 -0.76154 -0.75768 -0.75391 -0.74856 -0.74441 -0.73569 -0.73228 -0.70471 -0.70176 -0.70102 -0.69815 -0.69731 -0.69409 -0.69021 -0.68885 -0.68767 -0.68515 -0.68142 -0.68062 -0.67449 -0.66920 -0.65797 -0.65258 -0.64216 -0.64015 -0.63814 -0.62960 -0.61505 -0.60929 -0.60661 -0.60479 -0.59878 -0.59583 -0.59119 -0.58791 -0.58492 -0.57815 -0.56882 -0.56675 -0.56270 -0.55469 -0.55299 -0.54731 -0.54514 -0.54176 -0.54078 -0.53950 -0.53935 -0.53760 -0.53615 -0.53556 -0.53256 -0.53107 -0.52921 -0.52767 -0.52667 -0.52293 -0.52230 -0.51940 -0.51912 -0.51252 -0.50983 -0.50883 -0.50680 -0.50573 -0.50546 -0.50257 -0.50147 -0.49997 -0.49636 -0.49548 -0.49366 -0.49211 -0.49066 -0.48876 -0.48705 -0.48488 -0.47833 -0.47520 -0.47391 -0.47305 -0.47231 -0.46937 -0.46841 -0.46757 -0.46681 -0.46572 -0.46378 -0.46244 -0.46060 -0.45664 -0.45595 -0.45407 -0.45207 -0.45053 -0.44738 -0.44642 -0.44524 -0.44459 -0.44180 -0.43738 -0.43698 -0.43510 -0.43366 -0.42999 -0.42796 -0.42565 -0.42521 -0.42463 -0.42337 -0.42266 -0.42026 -0.41909 -0.41816 -0.41617 -0.41537 -0.41394 -0.40838 -0.40541 -0.40449 -0.40383 -0.40285 -0.40100 -0.40039 -0.39782 -0.39520 -0.39308 -0.38941 -0.38796 -0.38051 -0.37774 -0.37115 -0.37078 -0.35820 -0.35035 -0.34846 -0.34321 -0.34069 -0.33851 -0.33615 -0.33493 -0.33427 -0.33314 -0.33146 -0.33000 -0.32974 -0.32864 -0.32653 -0.32600 -0.32397 -0.32204 -0.31820 -0.31792 -0.31203 -0.30727 -0.30159 -0.29615 -0.29162 -0.26958 -0.26754 -0.25606</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1181">0.03399 0.04234 0.04430 0.04701 0.05107 0.05213 0.05480 0.05972 0.06199 0.06736 0.07049 0.07062 0.07209 0.07953 0.08030 0.08473 0.09996 0.12079 0.12453 0.13133 0.13259 0.14395 0.14737 0.15000 0.15328 0.15456 0.15967 0.16689 0.17882 0.18057 0.18558 0.18774 0.19191 0.19488 0.19725 0.19863 0.20220 0.20347 0.20743 0.20902 0.21166 0.21262 0.21613 0.21837 0.21972 0.22171 0.22271 0.22366 0.22687 0.22735 0.22947 0.23150 0.23331 0.23496 0.23635 0.23979 0.24059 0.24383 0.24447 0.24661 0.24781 0.24858 0.24932 0.25067 0.25226 0.25313 0.25382 0.25664 0.25714 0.25802 0.26009 0.26050 0.26417 0.26563 0.26633 0.26826 0.27085 0.27373 0.27402 0.27570 0.27825 0.27895 0.28004 0.28106 0.28204 0.28275 0.28511 0.28553 0.28682 0.28832 0.29111 0.29187 0.29378 0.29539 0.29712 0.29979 0.30112 0.30305 0.30560 0.30764 0.30901 0.31052 0.31164 0.31429 0.31639 0.31715 0.32109 0.32303 0.32417 0.32497 0.32660 0.33090 0.33173 0.33337 0.33430 0.33886 0.33935 0.34307 0.34358 0.34644 0.34800 0.34937 0.35443 0.35821 0.35880 0.36120 0.36477 0.37054 0.37288 0.37486 0.37553 0.37639 0.37862 0.38161 0.38423 0.38544 0.38728 0.38988 0.39058 0.39280 0.39388 0.39655 0.39772 0.40045 0.40309 0.40395 0.40763 0.40900 0.41094 0.41310 0.41484 0.41643 0.42033 0.42336 0.42606 0.42927 0.43365 0.43654 0.43767 0.44183 0.44449 0.45034 0.45353 0.45591 0.46534 0.46952 0.47403 0.47616 0.48323 0.48423 0.49859 0.50763 0.51299 0.51683 0.51717 0.52396 0.52875 0.53127 0.54164 0.54377 0.54690 0.55162 0.55473 0.55746 0.56121 0.56481 0.56738 0.56931 0.56994 0.58128 0.58492 0.58636 0.58764 0.58902 0.59354 0.59667 0.59924 0.60081 0.60316 0.60905 0.61004 0.61247 0.61373 0.61852 0.62018 0.62245 0.62652 0.62877 0.62954 0.63298 0.63540 0.63704 0.63873 0.64202 0.64285 0.64569 0.64621 0.64674 0.64939 0.65030 0.65269 0.65448 0.65501 0.65590 0.65720 0.65973 0.66410 0.66573 0.66598 0.66834 0.67163 0.67329 0.67386 0.67518 0.67631 0.67895 0.68073 0.68103 0.68273 0.68424 0.68551 0.68762 0.68951 0.69051 0.69211 0.69338 0.69388 0.69505 0.69760 0.69866 0.69984 0.70090 0.70181 0.70312 0.70415 0.70509 0.70539 0.70820 0.70911 0.71079 0.71293 0.71356 0.71544 0.71628 0.71717 0.71897 0.72237 0.72481 0.72671 0.72870 0.73095 0.73338 0.73540 0.73606 0.73768 0.73813 0.74377 0.74561 0.74671 0.74741 0.74889 0.75250 0.75493 0.75772 0.76168 0.76424 0.76889 0.76939 0.77145 0.77397 0.77544 0.77842 0.78011 0.78431 0.78769 0.78946 0.79131 0.79675 0.79719 0.79979 0.80449 0.80660 0.80865 0.81185 0.81246 0.81723 0.81966 0.82093 0.82562 0.82994 0.83390 0.83693 0.83926 0.84040 0.84446 0.84735 0.85081 0.85267 0.85515 0.85690 0.85954 0.86172 0.86446 0.87045 0.87228 0.87423 0.87881 0.88149 0.88423 0.88541 0.88994 0.89200 0.89355 0.89662 0.89914 0.90159 0.90331 0.90448 0.90696 0.90907 0.91033 0.91342 0.91516 0.91768 0.91996 0.92279 0.92372 0.92419 0.92525 0.92787 0.92918 0.93002 0.93153 0.93217 0.93433 0.93557 0.93625 0.93832 0.93943 0.94079 0.94321 0.94450 0.94523 0.94812 0.95051 0.95080 0.95415 0.95742 0.95996 0.96017 0.96288 0.96619 0.96807 0.96892 0.97018 0.97425 0.97626 0.97753 0.97952 0.98143 0.98276 0.98483 0.98680 0.98962 0.99156 0.99323 0.99471 0.99705 0.99922 1.00167 1.00278 1.00304 1.00496 1.00708 1.00774 1.00999 1.01240 1.01474 1.01869 1.01915 1.01994 1.02269 1.02598 1.02815 1.03067 1.03185 1.03551 1.03808 1.04065 1.04102 1.04397 1.04499 1.04718 1.04911 1.05201 1.05324 1.05438 1.05931 1.06294 1.06463 1.06668 1.06926 1.07117 1.07499 1.07688 1.07960 1.08070 1.08315 1.08531 1.08650 1.08914 1.09117 1.09283 1.10037 1.10290 1.10702 1.10905 1.11007 1.11348 1.11663 1.11885 1.12168 1.12349 1.12495 1.12695 1.12874 1.13220 1.13521 1.14023 1.14239 1.14808 1.15125 1.15200 1.15556 1.15934 1.16070 1.16840 1.17126 1.17297 1.17502 1.17741 1.18143 1.18363 1.18557 1.18894 1.19238 1.19722 1.19932 1.20140 1.20430 1.20730 1.20835 1.21303 1.21986 1.22497 1.22874 1.23054 1.23341 1.23847 1.24263 1.24301 1.24509 1.24745 1.24912 1.25255 1.25807 1.26134 1.26600 1.26823 1.27052 1.27180 1.27399 1.27839 1.28122 1.28141 1.28589 1.29151 1.29303 1.29539 1.30184 1.30574 1.31283 1.31614 1.31984 1.32203 1.32708 1.32731 1.33078 1.33398 1.33488 1.33760 1.34163 1.34443 1.34671 1.35216 1.35569 1.35905 1.36252 1.36650 1.36896 1.37055 1.37620 1.37773 1.38187 1.38511 1.38954 1.39400 1.40194 1.40270 1.40749 1.41079 1.41569 1.41681 1.41810 1.42385 1.42681 1.43212 1.43290 1.43593 1.43863 1.44110 1.44364 1.44572 1.45033 1.45394 1.45867 1.46183 1.46438 1.46631 1.47021 1.47804 1.47902 1.48098 1.48545 1.48635 1.48991 1.49061 1.49320 1.49476 1.49661 1.49809 1.49991 1.50097 1.50239 1.50573 1.50649 1.50737 1.51082 1.51168 1.51467 1.51533 1.51800 1.52106 1.52241 1.52549 1.52668 1.53054 1.53093 1.53816 1.53890 1.54399 1.54513 1.55254 1.55382 1.55473 1.56266 1.56335 1.56651 1.56864 1.57088 1.57377 1.57777 1.58461 1.59034 1.59375 1.59442 1.60321 1.60557 1.60870 1.61153 1.61937 1.62863 1.63180 1.63428 1.63814 1.64428 1.64745 1.65979 1.66407 1.67001 1.67569 1.68191 1.68477 1.69407 1.69707 1.69931 1.70945 1.71027 1.71894 1.72595 1.73156 1.74202 1.75166 1.76183 1.76498 1.76817 1.77063 1.77896 1.78854 1.79979 1.80527 1.81457 1.82191 1.82935 1.83096 1.83356 1.84032 1.84400 1.84639 1.85147 1.85451 1.85825 1.86544 1.86891 1.87199 1.87651 1.87835 1.88069 1.88187 1.88601 1.88848 1.88950 1.89056 1.89434 1.89636 1.89834 1.90237 1.90362 1.90651 1.90704 1.91274 1.91494 1.91576 1.92066 1.92150 1.92382 1.93086 1.93288 1.93822 1.94121 1.94306 1.94530 1.94661 1.95291 1.95548 1.95873 1.96155 1.96341 1.96603 1.96692 1.97317 1.97647 1.98066 1.98531 1.98962 1.99134 1.99650 1.99938 2.00046 2.00443 2.00732 2.00755 2.00992 2.01311 2.01760 2.01824 2.01958 2.02288 2.02780 2.02989 2.03147 2.03303 2.03568 2.03625 2.03847 2.03993 2.04133 2.04491 2.04668 2.04988 2.05237 2.05416 2.05661 2.05766 2.06287 2.06537 2.06729 2.06846 2.07232 2.07323 2.07461 2.07518 2.07790 2.08026 2.08165 2.08276 2.08643 2.08707 2.08811 2.08854 2.08958 2.09176 2.09448 2.09658 2.09731 2.09935 2.10195 2.10429 2.10966 2.11271 2.11588 2.11613 2.11982 2.12047 2.12603 2.12695 2.13044 2.13216 2.13537 2.13730 2.13945 2.14140 2.14757 2.14826 2.14964 2.15176 2.15416 2.15684 2.15740 2.16000 2.16169 2.16243 2.16475 2.16761 2.16911 2.17006 2.17235 2.17454 2.17561 2.17628 2.17920 2.18026 2.18214 2.18390 2.18843 2.19076 2.19225 2.19536 2.19846 2.19912 2.20008 2.20401 2.20667 2.20875 2.21243 2.21454 2.21702 2.21931 2.22059 2.22499 2.22596 2.22691 2.23067 2.23368 2.23454 2.23786 2.23907 2.24234 2.24585 2.24762 2.25094 2.25680 2.25780 2.26359 2.26774 2.26984 2.27592 2.27940 2.28053 2.28263 2.28554 2.29575 2.29903 2.30122 2.30695 2.30843 2.31211 2.31772 2.31814 2.33265 2.33715 2.33975 2.34318 2.34686 2.35980 2.36837 2.36998 2.37288 2.37408 2.37595 2.37861 2.38185 2.38211 2.38483 2.38742 2.39076 2.39644 2.39742 2.40050 2.40248 2.40284 2.40348 2.40668 2.41151 2.41431 2.42002 2.42324 2.42674 2.42818 2.43481 2.43669 2.43771 2.44561 2.44769 2.45103 2.45570 2.45881 2.46026 2.46515 2.47021 2.47116 2.47285 2.47470 2.47566 2.47805 2.47901 2.47988 2.48222 2.48267 2.48314 2.48461 2.48662 2.48914 2.48933 2.49326 2.49426 2.49738 2.49984 2.50328 2.50586 2.50909 2.50977 2.51297 2.51589 2.51731 2.52231 2.52279 2.52620 2.53024 2.53544 2.53708 2.53856 2.54124 2.54206 2.54666 2.54904 2.55458 2.55667 2.55803 2.55938 2.56225 2.56468 2.56690 2.57049 2.57367 2.57614 2.57777 2.57971 2.58254 2.58450 2.58854 2.58925 2.58986 2.59403 2.59426 2.60164 2.60567 2.60802 2.60943 2.61237 2.61353 2.61611 2.61745 2.62034 2.62212 2.62305 2.62710 2.62731 2.63028 2.63392 2.63670 2.63803 2.63855 2.64068 2.64268 2.64549 2.64670 2.64773 2.65236 2.66270 2.66558 2.67166 2.67856 2.67997 2.68453 2.68880 2.69430 2.69561 2.69925 2.70202 2.70339 2.70755 2.71039 2.71197 2.71529 2.71839 2.72433 2.72538 2.72811 2.73068 2.73277 2.73468 2.73605 2.73820 2.73917 2.74179 2.74265 2.74466 2.74547 2.74819 2.75232 2.75409 2.75775 2.75908 2.76246 2.76687 2.77090 2.77665 2.78063 2.78537 2.78784 2.78960 2.79515 2.79809 2.79902 2.80407 2.80613 2.81067 2.81706 2.81740 2.82382 2.82718 2.82778 2.82988 2.83245 2.83388 2.83528 2.83902 2.84213 2.84316 2.84727 2.85017 2.85287 2.85352 2.85854 2.86119 2.86403 2.86560 2.87008 2.87138 2.87586 2.88072 2.88381 2.88781 2.89083 2.89761 2.89811 2.90108 2.90298 2.91273 2.91479 2.91801 2.92342 2.92546 2.92651 2.92699 2.93352 2.93628 2.94324 2.94535 2.94994 2.95649 2.96505 2.96880 2.97749 2.98061 2.98572 2.98839 2.99103 2.99351 2.99594 2.99813 3.00472 3.01584 3.01912 3.02464 3.03306 3.03822 3.04318 3.04517 3.04645 3.04991 3.06098 3.06313 3.06660 3.06800 3.07074 3.07461 3.07907 3.08116 3.09026 3.09755 3.10803 3.12058 3.12193 3.13843 3.14638 3.14767 3.15201 3.16343 3.16532 3.16584 3.16920 3.17847 3.18548 3.19203 3.20168 3.20824 3.21025 3.25570 3.26130 3.27600 3.28962 3.29324 3.29677 3.30490 3.30638 3.31377 3.31433 3.31531 3.32543 3.33252 3.33324 3.33640 3.34137 3.34364 3.34487 3.34787 3.35015 3.35177 3.35501 3.35615 3.36084 3.36505 3.36533 3.36801 3.36928 3.37436 3.38001 3.38164 3.38452 3.38603 3.38759 3.39467 3.40724 3.42311 3.43302 3.43492 3.43692 3.43919 3.44232 3.45373 3.47765 3.48735 3.49160 3.51388 3.52289 3.53247 3.53391 3.53762 3.53932 3.53958 3.54571 3.54805 3.54932 3.55536 3.55643 3.55820 3.56492 3.56902 3.57070 3.58403 3.59391 3.59955 3.60140 3.60344 3.61098 3.61484 3.62227 3.62356 3.62414 3.62790 3.63222 3.63429 3.63967 3.64225 3.64558 3.65551 3.65987 3.68151 3.68912 3.69076 3.70717 3.89666 3.91530 4.00505 4.00749 4.01438 4.02553 4.04217 4.04492 7.53592 8.70555 8.70651 8.70764 8.70829 8.70914 8.71033 8.71432 18.50168 18.77286</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="149">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="149">Cu C H H C H P P B O O C C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H H H C C C C C C H H H H H H H H H O C C C C H H H C H H H C H H H C H H H C H H H C H H H B O O C C C H H H C H H H C H H H C H H H C C H H C C C C H C H C H H H C C C C H C H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="149">0.003244 -0.375712 0.103285 0.106662 -0.243164 0.079831 0.310414 0.315465 0.583778 -0.501513 -0.499928 0.233400 0.232908 -0.143633 -0.103401 -0.129210 -0.142998 -0.131182 0.145155 0.153423 0.153430 -0.072091 -0.141638 -0.146982 -0.134256 -0.138042 -0.141648 0.142178 0.153907 0.153030 -0.119613 -0.180579 -0.149280 0.287190 0.093242 -0.146590 0.150752 0.154520 0.149820 -0.130946 -0.181432 -0.149238 0.296977 0.096905 -0.146937 0.147531 0.153530 0.149099 -0.073230 -0.143073 -0.133788 -0.142343 -0.137908 -0.137427 0.147119 0.147625 0.154316 0.157456 0.155134 -0.098504 -0.148085 -0.139406 -0.092584 -0.122763 -0.143317 0.147969 0.126174 0.143328 0.152728 0.151032 0.134120 0.164683 0.145384 0.155594 -0.558166 -0.089248 -0.086239 -0.350103 -0.373417 0.137676 0.137601 0.137163 -0.345164 0.135501 0.135032 0.140861 -0.372834 0.127838 0.128439 0.135698 -0.374975 0.128957 0.131446 0.130815 -0.365932 0.125477 0.131734 0.121805 -0.379947 0.132745 0.129255 0.133475 0.810075 -0.593233 -0.636426 0.265136 0.286265 -0.380270 0.108650 0.119391 0.116831 -0.362477 0.101741 0.115098 0.118397 -0.376919 0.123316 0.119155 0.124301 -0.378870 0.109000 0.125887 0.129451 0.018664 -0.174005 0.088326 0.070935 0.079079 -0.164942 -0.158475 -0.142560 0.142136 -0.143284 0.127374 -0.147271 0.136378 0.133671 0.137624 0.093529 -0.159214 -0.157648 -0.155002 0.125388 -0.155350 0.141957 -0.152571 0.137321 0.140138 0.137915</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="78">1 2 5 7 8 9 10 11 12 13 14 15 16 17 18 22 23 24 25 26 27 31 32 33 34 35 36 40 41 42 43 44 45 49 50 51 52 53 54 60 61 62 63 64 65 75 76 77 78 79 83 87 91 95 99 103 104 105 106 107 108 112 116 120 124 125 128 129 130 131 133 135 139 140 141 142 144 146</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="78">Cu C C P P B O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C O C C C C C C C C C B O O C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="78">0.003244 -0.165765 -0.163334 0.310414 0.315465 0.583778 -0.501513 -0.499928 0.233400 0.232908 0.009797 0.030719 0.015945 0.010425 0.014202 -0.072091 0.011392 0.017701 0.007923 0.015866 0.013945 -0.119613 -0.030759 0.001472 0.287190 0.093242 0.007930 -0.130946 -0.032334 -0.001707 0.296977 0.096905 0.006592 -0.073230 0.012061 0.013331 0.005282 0.016408 0.020029 -0.098504 0.002947 0.008563 0.033590 0.020565 0.009411 -0.558166 -0.089248 -0.086239 -0.279168 0.039022 0.066230 0.019141 0.016243 0.013083 0.015528 0.810075 -0.593233 -0.636426 0.265136 0.286265 -0.035397 -0.027242 -0.010148 -0.014532 0.018664 -0.085678 0.079079 -0.022806 -0.031101 -0.006182 -0.009614 -0.009646 0.093529 -0.033825 -0.015691 -0.017682 -0.015212 -0.014655</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00001</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">1034.839 22.3481073 .335 -0.270 -24.7291067 .990</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">842.893 12.597 910.122 1.010 -15.451 904.416</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.56882047e+00 -3.13366094e+00 -8.20737431e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.03483897e+03 2.23481548e+01 1.07333507e+03 -2.69718167e-01 -2.47286041e+01 1.06798993e+03</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.9870 -3.8205 -0.0019 -0.0006 0.0008 1.9217 5.4046 16.1501 21.4448</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="441">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.023352</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.053770</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.146228e+10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">9.165031</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">21.103263</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.194786e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">8.289558</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">19.087412</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">11.6128 -7.9650 -2.0861</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">14.2355</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-422.6326 -438.1142 -428.8078</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">23.0671 10.5700 0.1377</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.2189 -8.2627 1.0438 23.0671 10.5700 0.1377</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">79.7627 -75.4375 -91.8151 130.0959 -185.4779 -63.4372 121.7960 30.2898 51.8000 -77.2488</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-38464.2661 -17935.2535 -15890.9393 872.5507 -143.7816 111.1340 1.7741 -3.5305 102.4908 -9810.9070 -8819.7038 -5652.8494 -122.7421 259.5046 12.9528</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">1.2436753</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">1.315603</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.4510592,-4.3537238,-0.0973354,19.0735027,1.6770902,1.8591643</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C68H71B2Cu1O5P2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">4.655915 -3.1093331 0.1485415</array>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1043.8401220000014</scalar>
               </property>
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
