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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">2417.20385696</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">7753.77085178</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="P" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Phosphorus</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 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="Li-1" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Lithium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Li-2" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Lithium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Li-3" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Lithium</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="243" startLine="242"/>
                  <list cmlx:templateRef="spin" endLine="247" startLine="245">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="256" startLine="249">
                     <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>
            <module cmlx:templateRef="input.file" dictRef="cc:inputFile">
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Task SinglePoint</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">System</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Atoms</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        P 0.55621488457053 -1.09877950895624 -1.60250095963049 adf.R=1.850</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -0.17044337499165 1.76915811984892 -3.64196534348233 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 1.44126995033613 -3.75824191618637 0.61895183660288 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 3.3104781027574 -2.01615554803956 -3.77447599187484 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 3.82988392432168 -1.39426587775009 -0.07036704316646 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 0.79010662982927 -4.3098251351363 -3.0325297021738 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -2.80803453251701 -0.85911595210702 -2.93054111822139 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -2.03641166307979 -3.41811095714137 -0.76627944601756 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 0.13423733628288 -1.6752946654772 -5.15428305773988 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 2.96952774701491 1.43598280161118 -2.35128424603939 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.82308454633621 0.39614717144009 -1.97339630132342 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.9660871323032501 -1.36596436808596 -1.40205882664235 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.40109545429732 -1.54548168587986 -0.38267138823081 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.0192837736259 -1.97935892866799 -2.86792714571991 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.60365828086696 -1.59906900933163 -4.23179843235261 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.93353561942328 -4.19694280160798 -2.23603648871045 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.59758400375738 0.3459390315573 -0.90716683719024 adf.R=1.517</scalar>
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               <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>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">    XC</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">EndEngine</scalar>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="adf">
               <module cmlx:templateRef="adf.runtype">
                  <module cmlx:templateRef="symmetry">
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                     <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                     <array dataType="xsd:string" dictRef="cc:elementType" size="88">P W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O P W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O Li Li Li Li Li Li</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="88">2.05391080 2.66029787 2.65439294 2.62547375 2.65356812 2.62996786 2.64527978 2.65603618 2.62479007 2.65419001 -1.01682276 -1.01817469 -1.01204922 -1.07783122 -0.96853558 -0.95528386 -0.95175380 -0.95667738 -0.95565197 -0.96798915 -0.96306780 -0.89760543 -0.96541246 -0.90405415 -0.93338691 -0.95629661 -0.93963092 -0.92804887 -0.95155059 -0.94176811 -0.89407118 -0.95548193 -0.86816266 -0.95570919 -0.92989277 -0.69650722 -0.74981746 -0.74954881 -0.74944250 -0.70293234 -0.74406626 -0.70557533 -0.75832690 -0.71065826 2.05360687 2.65130865 2.66263158 2.62641737 2.65132500 2.62210657 2.64624776 2.65530040 2.62710539 2.65839097 -1.00971107 -1.01580711 -1.01397357 -1.07685696 -0.95399952 -0.94952897 -0.95377681 -0.95822112 -0.94870932 -0.96424164 -0.96568829 -0.95914974 -0.96701328 -0.93259682 -0.94134936 -0.93264625 -0.86903373 -0.93637620 -0.86608782 -0.74859653 -0.70117733 -0.74989641 -0.74745867 -0.75332160 -0.74644242 -0.70090405 -0.70743834 -0.71318163 0.61356852 0.61632918 0.59162162 0.61560104 0.52255462 0.54294593</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="88">1.58527918 1.95888367 2.01557133 1.99860517 2.01790651 1.95539234 1.99899785 1.98086369 2.00976262 1.97646148 -0.79426321 -0.80043032 -0.79173911 -0.82847323 -0.73527690 -0.73204105 -0.69912091 -0.72802053 -0.70374777 -0.72940501 -0.72054706 -0.61179440 -0.73565512 -0.60713473 -0.74559557 -0.69897537 -0.75861255 -0.74794462 -0.68807216 -0.76682340 -0.61251800 -0.70473524 -0.62174993 -0.69516754 -0.74768204 -0.61207398 -0.63446054 -0.62054296 -0.63475001 -0.62320829 -0.61547584 -0.58093705 -0.63156915 -0.58744710 1.58564271 2.01255085 1.95169663 1.99790680 1.99503235 2.01479883 2.02054440 1.98012653 1.95028916 1.97234927 -0.79254154 -0.79191447 -0.79321688 -0.82825018 -0.73411637 -0.73114318 -0.69917641 -0.73339522 -0.70136967 -0.72148194 -0.72126502 -0.70507168 -0.73394502 -0.74281436 -0.75922068 -0.74542725 -0.62176708 -0.76199900 -0.61408610 -0.63203485 -0.63369598 -0.62142145 -0.63088286 -0.62402634 -0.62750875 -0.57654826 -0.62964366 -0.59348699 0.72082663 0.72137920 0.69001953 0.71762786 0.59670233 0.62222499</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="88">1.60139711 2.07499245 2.12196277 2.09658749 2.12232180 2.07296051 2.08121754 2.07858325 2.10324617 2.07615938 -0.82216785 -0.83383312 -0.80583636 -0.83344986 -0.81428961 -0.79085966 -0.79514730 -0.79236641 -0.80241073 -0.81016826 -0.80229460 -0.62939579 -0.81801076 -0.64736854 -0.78062419 -0.75835006 -0.80800486 -0.77512408 -0.73932350 -0.80872233 -0.65959195 -0.77925785 -0.71736888 -0.76079907 -0.77458717 -0.65051208 -0.61702066 -0.59769211 -0.61419663 -0.63860617 -0.60655718 -0.60194452 -0.60304687 -0.60959224 1.59207815 2.11275992 2.07190185 2.09001101 2.09134801 2.10625537 2.11416611 2.08520299 2.06414897 2.07751439 -0.81005283 -0.82049238 -0.79832060 -0.84197331 -0.79117545 -0.78757255 -0.78875525 -0.80932850 -0.79301538 -0.80103716 -0.79698137 -0.78360222 -0.80414644 -0.78119070 -0.81074436 -0.78807152 -0.71009855 -0.80563457 -0.66515358 -0.61332414 -0.66051882 -0.60060171 -0.62379886 -0.59531794 -0.60503129 -0.60298505 -0.64763295 -0.61663626 0.81206688 0.81189892 0.75728136 0.79608189 0.70434171 0.73522891</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-660.448967</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">676.575574</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-115.303712</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-822.079570</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-5.714503</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">0.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-926.971181</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="88">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="88">P W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O P W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O Li Li Li Li Li Li</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="88">2.38841182 2.87067668 2.76948568 2.77231115 2.76435754 2.82670355 2.78952650 2.82191221 2.75447053 2.81012321 -1.00796758 -0.99704728 -0.98311428 -1.09793865 -1.03223963 -1.05104160 -1.03233712 -1.03779129 -1.03756191 -1.03267601 -1.02578648 -1.13100602 -1.03007501 -1.11641815 -1.05312472 -1.05314120 -1.02388197 -1.05082960 -1.05217785 -1.02373903 -1.10393758 -1.04884743 -1.10692726 -1.04889553 -1.04738983 -0.82819640 -0.74618013 -0.74970793 -0.74421864 -0.83855865 -0.74899342 -0.81645594 -0.75457519 -0.82554071 2.38116432 2.77137717 2.86218785 2.77300873 2.81063870 2.74318906 2.76899281 2.80435117 2.80986274 2.82175535 -0.97992305 -0.99206889 -1.01135333 -1.09599442 -1.03012163 -1.02168638 -1.03804153 -1.03774128 -1.04371650 -1.02974293 -1.02783572 -1.04375883 -1.03776897 -1.04963500 -1.02620577 -1.04886395 -1.10170765 -1.02398006 -1.13558309 -0.74455537 -0.83624638 -0.75012890 -0.74627807 -0.75132961 -0.74090450 -0.82103604 -0.84481247 -0.82961012 0.85430298 0.83998616 0.81556109 0.84927504 0.81456566 0.83075274</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.17907501 -0.30209421 1.84478391</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.869355</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-69.39936715 -26.46460249 6.98019809 83.95492628 21.42633647 -14.55555913</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="3128">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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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</array>
                  </list>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-34.06554661</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:electronvolt">-926.971181</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
               </module>
               <module cmlx:templateRef="fit.test">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00001097679347</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00808200238105</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00756641246816</scalar>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="88">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="88">P W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O P W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O Li Li Li Li Li Li</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="88">2.3884 2.8707 2.7695 2.7723 2.7644 2.8267 2.7895 2.8219 2.7545 2.8101 -1.0080 -0.9970 -0.9831 -1.0979 -1.0322 -1.0510 -1.0323 -1.0378 -1.0376 -1.0327 -1.0258 -1.1310 -1.0301 -1.1164 -1.0531 -1.0531 -1.0239 -1.0508 -1.0522 -1.0237 -1.1039 -1.0488 -1.1069 -1.0489 -1.0474 -0.8282 -0.7462 -0.7497 -0.7442 -0.8386 -0.7490 -0.8165 -0.7546 -0.8255 2.3812 2.7714 2.8622 2.7730 2.8106 2.7432 2.7690 2.8044 2.8099 2.8218 -0.9799 -0.9921 -1.0114 -1.0960 -1.0301 -1.0217 -1.0380 -1.0377 -1.0437 -1.0297 -1.0278 -1.0438 -1.0378 -1.0496 -1.0262 -1.0489 -1.1017 -1.0240 -1.1356 -0.7446 -0.8362 -0.7501 -0.7463 -0.7513 -0.7409 -0.8210 -0.8448 -0.8296 0.8543 0.8400 0.8156 0.8493 0.8146 0.8308</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="88">4.5058 10.0029 10.0333 10.0314 10.0380 10.0158 10.0313 10.0077 10.0269 10.0150 3.8621 3.8625 3.8623 3.8583 3.9084 3.9150 3.9116 3.9128 3.9106 3.9079 3.9097 3.9076 3.9092 3.9036 3.9252 3.9082 3.9234 3.9269 3.9081 3.9235 3.9057 3.9083 3.9151 3.9072 3.9263 3.9513 3.9539 3.9540 3.9539 3.9513 3.9532 3.9517 3.9524 3.9510 4.5077 10.0313 10.0129 10.0311 10.0228 10.0282 10.0323 10.0340 10.0304 10.0229 3.8633 3.8619 3.8609 3.8580 3.9142 3.9133 3.9124 3.9123 3.9151 3.9092 3.9083 3.9105 3.9095 3.9248 3.9237 3.9250 3.9146 3.9244 3.9169 3.9545 3.9505 3.9539 3.9554 3.9531 3.9552 3.9523 3.9509 3.9507 2.0084 2.0172 2.0294 2.0092 2.0286 2.0279</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="88">7.2927 24.1404 24.1532 24.1621 24.1527 24.1626 24.1538 24.1683 24.1605 24.1777 5.1111 5.0993 5.0849 5.2041 5.1017 5.1135 5.0969 5.1025 5.1036 5.1025 5.0932 5.2016 5.0989 5.1917 5.1004 5.1250 5.0735 5.0960 5.1235 5.0740 5.1767 5.1203 5.1690 5.1214 5.0934 4.8431 4.7556 4.7583 4.7536 4.8537 4.7590 4.8306 4.7653 4.8406 7.2986 24.1532 24.1484 24.1604 24.1422 24.1648 24.1517 24.1605 24.1603 24.1607 5.0807 5.0948 5.1156 5.2021 5.0926 5.0851 5.1020 5.1031 5.1044 5.0974 5.0970 5.1104 5.1064 5.0973 5.0757 5.0961 5.1650 5.0726 5.1952 4.7532 4.8530 4.7589 4.7538 4.7610 4.7487 4.8350 4.8608 4.8452 0.1010 0.1059 0.1128 0.1043 0.1030 0.0926</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="88">0.8131 22.9540 23.0128 23.0039 23.0138 22.9635 22.9943 22.9704 23.0275 22.9654 0.0348 0.0352 0.0359 0.0355 0.0222 0.0226 0.0238 0.0225 0.0234 0.0224 0.0230 0.0219 0.0219 0.0211 0.0275 0.0199 0.0270 0.0280 0.0206 0.0262 0.0215 0.0203 0.0228 0.0203 0.0277 0.0338 0.0366 0.0374 0.0367 0.0335 0.0368 0.0342 0.0369 0.0339 0.8125 23.0129 22.9442 23.0052 22.9934 23.0335 23.0162 22.9696 22.9680 22.9628 0.0359 0.0353 0.0349 0.0359 0.0233 0.0232 0.0237 0.0223 0.0242 0.0232 0.0225 0.0229 0.0219 0.0275 0.0268 0.0278 0.0221 0.0270 0.0235 0.0368 0.0328 0.0374 0.0371 0.0372 0.0370 0.0337 0.0331 0.0336 0.0363 0.0370 0.0422 0.0372 0.0539 0.0488</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="88">0.0000 14.0320 14.0312 14.0303 14.0310 14.0314 14.0311 14.0316 14.0306 14.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0312 14.0323 14.0303 14.0310 14.0304 14.0308 14.0315 14.0314 14.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </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"
                                units="nonsi:electronvolt">-27.871</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">703</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">9.92 9.18 5.24 4.59 4.56 4.44 3.81 3.68 3.38 3.01 2.93 2.65 2.56 2.23 2.20 2.09 2.00 1.97 1.96 1.88 1.72 1.67 1.66 1.30 1.27 1.16</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>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">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 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">63 73 43 32 26 38 24 64 57 28 27 37 62 58 59 71 69 34 72 45 61 35 44 68 31 30</array>
                        <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">-27.844</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">704</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">14.12 8.10 6.71 5.56 5.19 5.01 4.92 3.86 3.27 3.17 2.57 2.55 2.52 2.51 2.02 1.55 1.49 1.47 1.31 1.31 1.18</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">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="21">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="21"
                               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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">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="21">60 72 31 38 37 61 32 73 41 70 24 21 69 58 62 39 66 43 65 55 36</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">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">-27.828</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">705</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">9.92 9.86 7.29 7.14 6.48 5.80 4.64 4.33 3.40 3.21 2.65 2.44 2.41 2.16 1.98 1.80 1.59 1.56 1.42 1.33 1.26 1.11 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">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="23">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="23"
                               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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">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="23">39 65 68 26 66 41 69 56 31 30 22 43 42 37 44 35 57 58 59 72 64 70 23</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">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">-27.799</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">706</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">11.98 9.81 6.58 6.17 5.44 4.47 4.16 4.13 3.61 2.97 2.84 2.62 2.46 2.45 2.16 1.74 1.57 1.42 1.41 1.31 1.21 1.09</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">29 45 63 30 23 40 59 25 71 24 73 37 64 35 28 66 27 69 21 60 67 43</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">-27.797</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">707</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">8.59 8.09 7.63 6.09 5.55 5.07 4.80 4.05 3.63 2.71 2.28 2.23 2.22 2.20 2.20 2.02 1.98 1.78 1.78 1.78 1.65 1.52 1.42 1.39 1.18 1.05</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>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">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 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">27 61 62 33 35 32 28 22 68 69 72 70 64 40 45 56 63 65 23 67 59 29 55 66 30 37</array>
                        <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"
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                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">5.28 4.38 3.81 3.34 2.63 2.58 2.56 2.31 2.23 2.02 1.91 1.33 1.25 1.16 1.16 1.10 1.09 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">2 2 3 3 3 3 3 3 3 3 3 1 3 3 3 3 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S S D:xy D:xy D:xy D:xz D:xy S S D:xy D:xy P:x D:x2-y2 D:xz D:z2 D:xz D:x2-y2 D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-2.897 -2.897 -4.382 -4.382 -4.382 -4.382 -4.382 1.008 1.008 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">1.00 1.00 0.80 0.80 0.80 0.80 0.80 0.00 0.00 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">87 88 20 11 18 8 9 87 88 17 12 79 8 18 16 5 17 12</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">Li-2 Li-3 W W W W W Li-2 Li-3 W W O W W W W W W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.510</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">1013</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">4.80 4.00 3.72 3.59 3.18 2.72 2.49 1.92 1.92 1.91 1.73 1.61 1.52 1.50 1.30 1.29 1.28 1.21 1.18 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">3 3 3 3 3 3 3 3 1 3 3 1 1 2 3 3 3 5 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">D:x2-y2 D:x2-y2 D:yz D:x2-y2 D:xz D:yz D:yz D:xz P:x D:yz D:x2-y2 P:y P:x S D:xy D:z2 D:xy P:x D:x2-y2 D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -2.897 -4.382 -4.382 -4.382 0.094 -4.382 -4.382</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.00 0.80 0.80 0.80 0.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">6 4 13 15 15 3 4 8 77 12 17 47 49 86 19 10 12 15 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">W W W W W W W W O W W O O Li-2 W W W W W W</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
