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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters2">
                  <list cmlx:templateRef="scf"/>
                  <list cmlx:templateRef="spin">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">37.50000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">2.76000</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoArea">6717.81948652</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">18553.30920572</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Acetonitrile</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="C" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Carbon</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="N" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Nitrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Se" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Selenium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="W" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Tungsten</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="447" startLine="446"/>
                  <list cmlx:templateRef="spin" endLine="451" startLine="449">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="460" startLine="453">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
            </module>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         278 289 1.0</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         281 292 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Engine ADF</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Basis</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Type TZP</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Core None</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    XC</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Hybrid PBE0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Solvation</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Solv name=Acetonitrile cav0=0.0 cav1=0.0067639</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Charged method=CONJ</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        CSMRSP</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">EndEngine</scalar>
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               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>19834.39064300</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>288.26228300</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>22488.95778584</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="292">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="292">C C C H H C H H C H C C N O O O O O O O O Se W W O O O O O W O O O O O O O O O O O O O O W W W W O O O O O O W W O O O O O O O Se W W O O O O W O O O O O O O O O O O O W W W W O O O O W W C C C C C C C C H H H H H H H H H H C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C H H H C H H C H H N H H C C C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H H H H H H H C C H H H C H H C H H N H H C C C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H H H H H H H C C H H H C H H C H H N H H C C C C H H C H H C H H C H H C H H C H H</array>
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                     <array dataType="xsd:double" dictRef="a:mdcq" size="292">0.19187940 0.17976461 0.16078117 -0.04359804 -0.05175311 0.06468048 -0.03834179 -0.04900122 0.15972984 -0.04181454 0.18605819 0.14237964 0.00919096 -0.76761589 -0.81504994 -0.61759341 -0.60716432 -0.79001247 -0.81147483 -0.82599335 -0.81050984 1.32281908 2.08796314 2.09642350 -0.76487635 -0.71387501 -0.61033166 -0.75876819 -0.80501979 2.08384376 -0.76526983 -0.75805284 -0.79100178 -0.60981119 -0.61521507 -0.61019287 -0.61290891 -0.78897316 -0.79215968 -0.82314429 -0.81029374 -0.80452914 -0.80658866 -0.79481076 2.07695412 2.08583281 2.10460242 2.11741526 -0.75991115 -0.76352340 -0.60121293 -0.60651015 -0.77596547 -0.79075017 2.07952684 2.08722227 -0.81477401 -0.61317706 -0.60355210 -0.78676149 -0.81792307 -0.82784269 -0.80605612 1.32507418 2.08890346 2.09679346 -0.71318228 -0.61740664 -0.78742448 -0.81466047 2.08541460 -0.69833921 -0.60891290 -0.61029308 -0.61194701 -0.61938522 -0.77927881 -0.78703925 -0.82299732 -0.80995270 -0.81605862 -0.80581225 -0.80165772 2.08030579 2.08400902 2.08204773 2.09939591 -0.60485734 -0.60628927 -0.79251201 -0.78792028 2.08054130 2.08600034 0.18523965 0.09245738 0.13951354 0.12049620 0.12925464 0.12594076 0.11858564 0.12590116 -0.06614335 -0.06041814 -0.04088154 -0.05434016 -0.03716710 -0.02536462 -0.01643345 -0.04062302 -0.05594760 -0.05832530 0.10616013 0.09345876 0.15088065 0.10197699 -0.04710267 -0.03806160 -0.02431970 -0.04505150 -0.05796750 -0.03942375 -0.04404213 -0.02014026 -0.01755743 -0.00948031 -0.01599862 -0.00420893 -0.02858446 -0.01195850 -0.01087009 -0.05086694 -0.02594256 -0.03677249 -0.03451209 -0.04036035 -0.05425820 -0.03483543 -0.02845867 -0.03401335 -0.05272233 -0.04070583 -0.04735711 -0.03303482 -0.02651883 -0.03844102 -0.02143075 -0.04116456 -0.03787035 -0.03967467 -0.05561490 -0.07126338 0.12843490 0.09550064 -0.04028296 -0.03334817 -0.04496973 0.13291690 -0.03768282 -0.03143445 0.19477650 -0.04968362 -0.02895922 0.01222894 -0.00920011 -0.01566386 0.17583069 0.18814501 0.18413848 0.12228759 -0.02370517 -0.01926857 0.11960048 -0.00634560 -0.02499190 0.12337216 -0.01466311 -0.00931139 0.15576734 -0.04704483 -0.03127277 0.14169582 -0.03627943 -0.03125319 0.12542195 -0.04413541 -0.05280586 0.10431468 -0.03889742 -0.05952435 0.06949371 -0.03377859 -0.05005543 0.18659630 -0.04408779 -0.04834976 -0.04581329 -0.04004286 -0.02580503 -0.01478769 -0.03650552 -0.02965686 -0.05933999 -0.05567953 -0.05479057 0.04703346 0.12291950 -0.01096582 -0.01656124 -0.02185610 0.12911410 -0.03658636 -0.04074512 0.18659660 -0.04651535 -0.05034365 0.01587508 -0.01650337 -0.00930967 0.19592905 0.18124905 0.18528539 0.12342372 -0.00852209 -0.01512872 0.11848299 -0.02030511 -0.01837890 0.12868029 -0.00316243 -0.02545770 0.14234158 -0.05214424 -0.03733572 0.15925005 -0.03974017 -0.03339969 0.14316959 -0.04303296 -0.03850179 0.09405954 -0.04536585 -0.05081076 0.08407789 -0.04355797 -0.05538695 0.10216641 -0.03525201 -0.05425578 -0.03477493 -0.02320305 -0.03385176 -0.04348365 -0.03237125 -0.01872978 -0.02727735 -0.04763539 -0.03727338 0.01612165 0.09853419 -0.00052434 -0.01071435 -0.00980022 0.12710742 -0.02620675 -0.02940753 0.18425904 -0.04399244 -0.04757327 0.01205991 -0.01570476 -0.00534582 0.19561923 0.17864130 0.18296838 0.12856686 -0.00528248 -0.01404451 0.12220815 -0.02005475 -0.01853371 0.11817701 -0.00764207 -0.02303119 0.12588402 -0.04568851 -0.05493564 0.15111095 -0.04422331 -0.03317733 0.15451912 -0.03991184 -0.03257199</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-1340.386550</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1821.941226</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-652.872149</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-2059.880987</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-8.724192</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">0.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-2239.922660</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="292">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="292">C C C H H C H H C H C C N O O O O O O O O Se W W O O O O O W O O O O O O O O O O O O O O W W W W O O O O O O W W O O O O O O O Se W W O O O O W O O O O O O O O O O O O W W W W O O O O W W C C C C C C C C H H H H H H H H H H C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C H H H C H H C H H N H H C C C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H H H H H H H C C H H H C H H C H H N H H C C C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H H H H H H H C C H H H C H H C H H N H H C C C C H H C H H C H H C H H C H H C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="292">0.49989061 0.51763101 0.39701471 -0.11356928 -0.12354777 0.42088128 -0.13585703 -0.12944197 0.42944905 -0.13218363 0.55253880 0.25111658 -0.54443739 -1.06118904 -1.03984874 -0.75470023 -0.75137272 -1.03165651 -1.01054981 -1.06289469 -1.01222928 1.78289868 2.75748162 2.73507666 -1.06250724 -1.04232065 -0.73258583 -1.03014844 -1.06524974 2.74547245 -1.06092189 -1.06236090 -1.04217116 -0.74418214 -0.76341938 -0.75238355 -0.74117219 -1.03192274 -1.02950601 -1.00769524 -1.00674408 -1.06553089 -1.01630438 -1.01966119 2.75503121 2.74531390 2.72944338 2.73753334 -1.06274445 -1.06054856 -0.74531025 -0.75042916 -1.03154155 -1.02906521 2.75316736 2.75247096 -1.04535196 -0.75665757 -0.75060822 -1.03087301 -1.00745386 -1.06227590 -1.01630950 1.77546761 2.75691735 2.73582003 -1.04919107 -0.74732594 -1.03077792 -1.06256218 2.75103050 -1.04302522 -0.75036486 -0.75193666 -0.75239338 -0.74396779 -1.03548160 -1.03060233 -1.00745778 -1.00818604 -1.06444458 -1.01803279 -1.01182420 2.75800404 2.75007965 2.71885258 2.73564172 -0.74772208 -0.75084739 -1.03250152 -1.03443618 2.75593972 2.75757701 0.49013752 0.27544922 0.25826591 0.22875116 0.29185878 0.26446885 0.26967283 0.29109303 -0.12673253 -0.11999178 -0.17091226 -0.14672944 -0.14062237 -0.13313947 -0.15698994 -0.15506386 -0.14014379 -0.13612157 0.38823798 0.42482444 0.41668299 0.41940034 -0.14653342 -0.13767874 -0.15761456 -0.12783439 -0.10060251 -0.12230157 -0.10264414 -0.08658439 -0.08026692 -0.09513592 -0.08356567 -0.11457474 -0.06894084 -0.09762633 -0.09694840 -0.10967129 -0.11795324 -0.12119249 -0.11267014 -0.10031010 -0.06516935 -0.12036515 -0.12038953 -0.13319974 -0.12842469 -0.12552534 -0.13448441 -0.13757558 -0.16641716 -0.13978527 -0.15595203 -0.14053417 -0.13445449 -0.18498887 -0.17151619 -0.02966678 0.38810059 0.27311383 -0.13624149 -0.16638226 -0.14014571 0.29085219 -0.12027544 -0.12045092 0.50250614 -0.10913385 -0.11828060 -0.54330169 -0.09413800 -0.08375924 0.51779317 0.53749117 0.49831247 0.27795038 -0.06980654 -0.08371298 0.27147602 -0.11102398 -0.05188844 0.29605686 -0.09293972 -0.09573775 0.25557977 -0.11522208 -0.11189228 0.25153042 -0.12591494 -0.11068524 0.25408848 -0.08680324 -0.10074155 0.42114852 -0.13647206 -0.12933206 0.42414925 -0.13278173 -0.12732474 0.40486189 -0.12978399 -0.10748447 -0.14137221 -0.13365354 -0.15662047 -0.15583672 -0.14379769 -0.13470359 -0.15102836 -0.14575520 -0.14678066 0.39077776 0.26716228 -0.16601249 -0.14120272 -0.13898474 0.29468076 -0.12431203 -0.12124902 0.50076269 -0.08206830 -0.10251026 -0.54261407 -0.09199276 -0.09556235 0.50582578 0.51706152 0.54412651 0.28915387 -0.09487159 -0.08422646 0.27874258 -0.07167260 -0.08174134 0.26954164 -0.11256902 -0.05974385 0.27583856 -0.10832966 -0.11877415 0.25542754 -0.11515278 -0.11233510 0.24624877 -0.12350037 -0.11637202 0.38921818 -0.12071638 -0.12173929 0.42126196 -0.13664430 -0.12899920 0.43631988 -0.13388527 -0.12874935 -0.13633608 -0.16610039 -0.14019237 -0.13969456 -0.13323139 -0.15678113 -0.15511014 -0.13562453 -0.14019774 0.38985809 0.26677813 -0.16561692 -0.14098600 -0.13911386 0.29441809 -0.12387240 -0.12059188 0.50342782 -0.08291215 -0.10329002 -0.54311411 -0.09118528 -0.09574254 0.49409202 0.51484434 0.53616533 0.28203955 -0.09921003 -0.08343018 0.27912853 -0.07106306 -0.08116312 0.26971889 -0.10720470 -0.05696266 0.26331843 -0.11721712 -0.09054364 0.25462077 -0.11265499 -0.11266659 0.24645232 -0.12414412 -0.11685588</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.15253097 1.10784203 -14.38352881</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">14.426130</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">569.36653423 -94.81250588 325.47265676 226.01581563 302.86735583 -795.38234986</array>
               </module>
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5196">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 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A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A</array>
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               <module cmlx:templateRef="mulliken">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="292">C C C H H C H H C H C C N O O O O O O O O Se W W O O O O O W O O O O O O O O O O O O O O W W W W O O O O O O W W O O O O O O O Se W W O O O O W O O O O O O O O O O O O W W W W O O O O W W C C C C C C C C H H H H H H H H H H C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C H H H C H H C H H N H H C C C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H H H H H H H C C H H H C H H C H H N H H C C C C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H H H H H H H C C H H H C H H C H H N H H C C C C H H C H H C H H C H H C H H C H H</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
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                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">783</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">6.52 6.30 6.14 5.76 5.48 5.44 4.20 3.93 3.89 3.81 3.74 3.66 3.41 3.14 3.14 3.09 3.04 2.98</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S S S S S S S S S S S S S S S S S S</array>
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                               size="18"
                               units="nonsi:electronvolt">-27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-27.556</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">784</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-27.538</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">785</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">9.21 8.89 6.89 6.81 6.71 6.65 4.45 4.43 2.89 2.79 2.78 2.76 2.75 2.55 1.90 1.77 1.38 1.27 1.24 1.23 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">221 227 255 224 234 263 214 246 271 213 244 233 262 241 240 226 253 222 228 257 249 217</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-27.537</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">786</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">7.28 7.09 6.65 6.34 6.26 6.20 6.13 5.92 4.28 4.23 4.20 4.05 3.58 3.49 3.38 3.16 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-27.398</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">787</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">5.80 5.79 5.68 5.65 5.48 4.75 4.64 4.52 4.51 4.12 3.84 3.40 3.32 3.30 3.30 3.16 2.78 2.58 2.13 2.08 1.85 1.47 1.24 1.16 1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">219 251 235 264 271 244 233 246 214 263 262 234 256 265 236 225 253 222 238 267 245 272 268 239 224</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-27.397</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">788</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">5.62 5.60 5.56 5.54 5.53 5.35 4.97 4.97 4.59 4.12 3.89 3.69 2.86 2.85 2.82 2.73 2.49 2.46 2.31 2.21 1.62 1.39 1.30 1.16 1.15 1.13</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-27.371</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">789</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">7.80 7.63 7.54 7.26 7.18 7.17 4.36 4.23 4.22 4.21 3.51 3.49 3.43 3.30 3.26 3.24 3.19 3.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-27.333</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">790</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">9.12 8.95 7.13 7.11 4.73 4.64 4.41 4.36 3.78 3.78 3.43 3.42 2.81 2.72 2.08 1.78 1.59 1.53 1.43 1.40 1.36 1.31 1.10 1.09 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">S S S S S S S S S S S S S S S S S S S S S S D:xz S S</array>
                        <array dataType="xsd:double"
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                                dictRef="cc:mo.energy"
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                        <scalar dataType="xsd:double"
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                                units="nonsi:electronvolt">0.851</scalar>
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                        <array dataType="xsd:double"
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                               units="nonsi:electronvolt">-4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382</array>
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                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.865</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">1315</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="48">4.14 3.81 3.69 3.23 3.03 2.77 2.52 2.52 2.41 2.26 1.92 1.86 1.83 1.83 1.76 1.73 1.70 1.62 1.59 -1.58 1.57 1.54 1.53 1.40 1.39 1.39 -1.38 1.27 1.24 1.21 1.20 1.18 1.17 1.15 1.15 1.14 1.13 1.12 1.11 1.11 -1.10 -1.09 1.08 1.07 1.07 1.07 1.05 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="48">2 1 2 2 2 1 2 1 1 7 7 1 6 2 2 7 1 2 1 2 7 2 1 2 2 2 2 7 2 2 1 1 1 2 2 1 7 2 2 1 2 2 7 6 2 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="48">S S S S S S S S S S S S S S S S S S S P:x S S S S S S P:z S S S S S S S S S S S S S P:z P:x S S S S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="48"
                               units="nonsi:electronvolt">3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 1.678 1.678 -6.581 -6.463 3.073 3.073 1.678 -6.581 3.073 -6.581 5.519 1.678 3.073 -6.581 3.073 3.073 3.073 5.519 1.678 3.073 3.073 -6.581 -6.581 -6.581 3.073 3.073 -6.581 1.678 3.073 3.073 -6.581 5.519 5.519 1.678 -6.463 3.073 3.073 -5.048 -6.581</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="48">H H H H H H H H H W W H W H H W H H H C W H H H H H C W H H H H H H H H W H H H C C W W H H C H</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
