1 argument 1 = /home/edo/park/nwchem-6.8/QA/tests/uo2_sodft/uo2_sodft.nw 2 3 4 5============================== echo of input deck ============================== 6start uo2_sodft 7echo 8 9Memory 32 mw 10 11 12charge 2 13 14geometry noautoz noautosym units angstrom 15 U 0.00000 0.00000 0.00000 16 O 0.00000 0.00000 1.68000 17 O 0.00000 0.00000 -1.68000 18end 19 20basis "ao basis" cartesian print 21U S 22 12.12525300 0.02192100 23 7.16154500 -0.22516000 24 4.77483600 0.56029900 25 2.01169300 -1.07120900 26U S 27 0.58685200 1.00000000 28U S 29 0.27911500 1.00000000 30U S 31 0.06337200 1.00000000 32U S 33 0.02561100 1.00000000 34U P 35 17.25477000 0.00139800 36 7.73535600 -0.03334600 37 5.15587800 0.11057800 38 2.24167000 -0.31726800 39U P 40 0.58185800 1.00000000 41U P 42 0.26790800 1.00000000 43U P 44 0.08344200 1.00000000 45U P 46 0.03213000 1.00000000 47U D 48 4.84107000 0.00573100 49 2.16016200 -0.05723600 50 0.57563000 0.23882800 51U D 52 0.27813600 1.00000000 53U D 54 0.12487900 1.00000000 55U D 56 0.05154800 1.00000000 57U F 58 2.43644100 0.35501100 59 1.14468200 0.40084600 60 0.52969300 0.30467900 61U F 62 0.24059600 1.00000000 63U F 64 0.10186700 1.00000000 65O S 66 47.10551800 -0.01440800 67 5.91134600 0.12956800 68 0.97648300 -0.56311800 69O S 70 0.29607000 1.00000000 71O P 72 16.69221900 0.04485600 73 3.90070200 0.22261300 74 1.07825300 0.50018800 75O P 76 0.28418900 1.00000000 77O P 78 0.07020000 1.00000000 79END 80 81 82ECP 83U nelec 78 84 U s 85 2 4.06365300 112.92010300 86 2 1.88399500 15.64750000 87 2 0.88656700 -3.68997100 88 U p 89 2 3.98618100 118.75801600 90 2 2.00016000 15.07722800 91 2 0.96084100 0.55672000 92 U d 93 2 4.14797200 60.85589200 94 2 2.23456300 29.28004700 95 2 0.91369500 4.99802900 96 U f 97 2 3.99893800 49.92403500 98 2 1.99884000 -24.67404200 99 2 0.99564100 1.38948000 100O nelec 2 101 O s 102 2 10.44567000 50.77106900 103 O p 104 2 18.04517400 -4.90355100 105 O d 106 2 8.16479800 -3.31212400 107END 108SO 109 U p 110 2 3.986181 1.816350 111 2 2.000160 11.543940 112 2 0.960841 0.794644 113 U d 114 2 4.147972 0.353683 115 2 2.234563 3.499282 116 2 0.913695 0.514635 117 U f 118 2 3.998938 4.744214 119 2 1.998840 -5.211731 120 2 0.995641 1.867860 121END 122 123dft 124 mult 1 125 xc hfexch 126 odft 127 grid fine 128 convergence energy 1.000000E-06 129 convergence density 1.000000E-05 130 convergence gradient 1E-05 131 iterations 100 132 mulliken 133 convergence lshift 0 134end 135task sodft 136 137 138================================================================================ 139 140 141 142 143 144 145 Northwest Computational Chemistry Package (NWChem) 6.8 146 ------------------------------------------------------ 147 148 149 Environmental Molecular Sciences Laboratory 150 Pacific Northwest National Laboratory 151 Richland, WA 99352 152 153 Copyright (c) 1994-2017 154 Pacific Northwest National Laboratory 155 Battelle Memorial Institute 156 157 NWChem is an open-source computational chemistry package 158 distributed under the terms of the 159 Educational Community License (ECL) 2.0 160 A copy of the license is included with this distribution 161 in the LICENSE.TXT file 162 163 ACKNOWLEDGMENT 164 -------------- 165 166 This software and its documentation were developed at the 167 EMSL at Pacific Northwest National Laboratory, a multiprogram 168 national laboratory, operated for the U.S. Department of Energy 169 by Battelle under Contract Number DE-AC05-76RL01830. Support 170 for this work was provided by the Department of Energy Office 171 of Biological and Environmental Research, Office of Basic 172 Energy Sciences, and the Office of Advanced Scientific Computing. 173 174 175 Job information 176 --------------- 177 178 hostname = lagrange 179 program = /home/edo/park/nwchem-6.8/bin/LINUX64/nwchem 180 date = Wed Sep 13 15:53:39 2017 181 182 compiled = Wed_Sep_13_15:06:08_2017 183 source = /home/edo/park/nwchem-6.8 184 nwchem branch = 6.8 185 nwchem revision = 29434 186 ga revision = N/A 187 input = /home/edo/park/nwchem-6.8/QA/tests/uo2_sodft/uo2_sodft.nw 188 prefix = uo2_sodft. 189 data base = ./uo2_sodft.db 190 status = startup 191 nproc = 3 192 time left = -1s 193 194 195 196 Memory information 197 ------------------ 198 199 heap = 8388606 doubles = 64.0 Mbytes 200 stack = 8388603 doubles = 64.0 Mbytes 201 global = 16777216 doubles = 128.0 Mbytes (distinct from heap & stack) 202 total = 33554425 doubles = 256.0 Mbytes 203 verify = yes 204 hardfail = no 205 206 207 Directory information 208 --------------------- 209 210 0 permanent = . 211 0 scratch = . 212 213 214 215 216 NWChem Input Module 217 ------------------- 218 219 220 221 Scaling coordinates for geometry "geometry" by 1.889725989 222 (inverse scale = 0.529177249) 223 224 225 226 Geometry "geometry" -> "" 227 ------------------------- 228 229 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 230 231 No. Tag Charge X Y Z 232 ---- ---------------- ---------- -------------- -------------- -------------- 233 1 U 92.0000 0.00000000 0.00000000 0.00000000 234 2 O 8.0000 0.00000000 0.00000000 1.68000000 235 3 O 8.0000 0.00000000 0.00000000 -1.68000000 236 237 Atomic Mass 238 ----------- 239 240 U 238.050800 241 O 15.994910 242 243 244 Effective nuclear repulsion energy (a.u.) 473.7396324378 245 246 Nuclear Dipole moment (a.u.) 247 ---------------------------- 248 X Y Z 249 ---------------- ---------------- ---------------- 250 0.0000000000 0.0000000000 0.0000000000 251 252 253 XYZ format geometry 254 ------------------- 255 3 256 geometry 257 U 0.00000000 0.00000000 0.00000000 258 O 0.00000000 0.00000000 1.68000000 259 O 0.00000000 0.00000000 -1.68000000 260 261 ============================================================================== 262 internuclear distances 263 ------------------------------------------------------------------------------ 264 center one | center two | atomic units | angstroms 265 ------------------------------------------------------------------------------ 266 2 O | 1 U | 3.17474 | 1.68000 267 3 O | 1 U | 3.17474 | 1.68000 268 ------------------------------------------------------------------------------ 269 number of included internuclear distances: 2 270 ============================================================================== 271 272 273 274 ============================================================================== 275 internuclear angles 276 ------------------------------------------------------------------------------ 277 center 1 | center 2 | center 3 | degrees 278 ------------------------------------------------------------------------------ 279 2 O | 1 U | 3 O | 180.00 280 ------------------------------------------------------------------------------ 281 number of included internuclear angles: 1 282 ============================================================================== 283 284 285 286 Basis "ao basis" -> "" (cartesian) 287 ----- 288 U (Uranium) 289 ----------- 290 Exponent Coefficients 291 -------------- --------------------------------------------------------- 292 1 S 1.21252530E+01 0.021921 293 1 S 7.16154500E+00 -0.225160 294 1 S 4.77483600E+00 0.560299 295 1 S 2.01169300E+00 -1.071209 296 297 2 S 5.86852000E-01 1.000000 298 299 3 S 2.79115000E-01 1.000000 300 301 4 S 6.33720000E-02 1.000000 302 303 5 S 2.56110000E-02 1.000000 304 305 6 P 1.72547700E+01 0.001398 306 6 P 7.73535600E+00 -0.033346 307 6 P 5.15587800E+00 0.110578 308 6 P 2.24167000E+00 -0.317268 309 310 7 P 5.81858000E-01 1.000000 311 312 8 P 2.67908000E-01 1.000000 313 314 9 P 8.34420000E-02 1.000000 315 316 10 P 3.21300000E-02 1.000000 317 318 11 D 4.84107000E+00 0.005731 319 11 D 2.16016200E+00 -0.057236 320 11 D 5.75630000E-01 0.238828 321 322 12 D 2.78136000E-01 1.000000 323 324 13 D 1.24879000E-01 1.000000 325 326 14 D 5.15480000E-02 1.000000 327 328 15 F 2.43644100E+00 0.355011 329 15 F 1.14468200E+00 0.400846 330 15 F 5.29693000E-01 0.304679 331 332 16 F 2.40596000E-01 1.000000 333 334 17 F 1.01867000E-01 1.000000 335 336 O (Oxygen) 337 ---------- 338 Exponent Coefficients 339 -------------- --------------------------------------------------------- 340 1 S 4.71055180E+01 -0.014408 341 1 S 5.91134600E+00 0.129568 342 1 S 9.76483000E-01 -0.563118 343 344 2 S 2.96070000E-01 1.000000 345 346 3 P 1.66922190E+01 0.044856 347 3 P 3.90070200E+00 0.222613 348 3 P 1.07825300E+00 0.500188 349 350 4 P 2.84189000E-01 1.000000 351 352 5 P 7.02000000E-02 1.000000 353 354 355 356 Summary of "ao basis" -> "" (cartesian) 357 ------------------------------------------------------------------------------ 358 Tag Description Shells Functions and Types 359 ---------------- ------------------------------ ------ --------------------- 360 U user specified 17 74 5s5p4d3f 361 O user specified 5 11 2s3p 362 363 364 ECP "ecp basis" -> "" (cartesian) 365 ----- 366 U (Uranium) Replaces 78 electrons 367 ------------------------------------ 368 Channel R-exponent Exponent Coefficients 369 ------------ --------------------------------------------------------- 370 1 U-s Both 2.00 4.063653 112.920103 371 1 U-s Both 2.00 1.883995 15.647500 372 1 U-s Both 2.00 0.886567 -3.689971 373 374 2 U-p Both 2.00 3.986181 118.758016 375 2 U-p Both 2.00 2.000160 15.077228 376 2 U-p Both 2.00 0.960841 0.556720 377 378 3 U-d Both 2.00 4.147972 60.855892 379 3 U-d Both 2.00 2.234563 29.280047 380 3 U-d Both 2.00 0.913695 4.998029 381 382 4 U-f Both 2.00 3.998938 49.924035 383 4 U-f Both 2.00 1.998840 -24.674042 384 4 U-f Both 2.00 0.995641 1.389480 385 386 O (Oxygen) Replaces 2 electrons 387 ----------------------------------- 388 Channel R-exponent Exponent Coefficients 389 ------------ --------------------------------------------------------- 390 1 U-s Both 2.00 10.445670 50.771069 391 392 2 U-p Both 2.00 18.045174 -4.903551 393 394 3 U-d Both 2.00 8.164798 -3.312124 395 396 SO Potential "so potential" -> "" 397 ----- 398 U (Uranium) 399 ----------- 400 R-exponent Exponent Coefficients 401 ------------ ------------------------------------------------------------ 402 1 U-p 2.00 3.986181 1.816350 403 1 U-p 2.00 2.000160 11.543940 404 1 U-p 2.00 0.960841 0.794644 405 406 2 U-d 2.00 4.147972 0.353683 407 2 U-d 2.00 2.234563 3.499282 408 2 U-d 2.00 0.913695 0.514635 409 410 3 U-f 2.00 3.998938 4.744214 411 3 U-f 2.00 1.998840 -5.211731 412 3 U-f 2.00 0.995641 1.867860 413 414 xc_inp: hfexch multiplicative factor not found. 415 416 NWChem DFT Module 417 ----------------- 418 419 420 421 422 Summary of "ao basis" -> "ao basis" (cartesian) 423 ------------------------------------------------------------------------------ 424 Tag Description Shells Functions and Types 425 ---------------- ------------------------------ ------ --------------------- 426 U user specified 17 74 5s5p4d3f 427 O user specified 5 11 2s3p 428 429 430 Caching 1-el integrals 431 432 General Information 433 ------------------- 434 SCF calculation type: DFT 435 Wavefunction type: spin polarized. 436 No. of atoms : 3 437 No. of electrons : 24 438 Alpha electrons : 12 439 Beta electrons : 12 440 Charge : 2 441 Spin multiplicity: 1 442 Use of symmetry is: off; symmetry adaption is: off 443 Maximum number of iterations: 100 444 AO basis - number of functions: 96 445 number of shells: 27 446 Convergence on energy requested: 1.00D-06 447 Convergence on density requested: 1.00D-05 448 Convergence on gradient requested: 1.00D-05 449 450 XC Information 451 -------------- 452 Hartree-Fock (Exact) Exchange 1.000 453 454 Convergence Information 455 ----------------------- 456 Convergence aids based upon iterative change in 457 total energy or number of iterations. 458 Levelshifting, if invoked, occurs when the 459 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 460 DIIS, if invoked, will attempt to extrapolate 461 using up to (NFOCK): 10 stored Fock matrices. 462 463 Damping( 0%) Levelshifting(0.0) DIIS 464 --------------- ------------------- --------------- 465 dE on: start ASAP start 466 dE off: 2 iters 100 iters 100 iters 467 468 469 Screening Tolerance Information 470 ------------------------------- 471 Density screening/tol_rho: 1.00D-10 472 AO Gaussian exp screening on grid/accAOfunc: 14 473 CD Gaussian exp screening on grid/accCDfunc: 20 474 XC Gaussian exp screening on grid/accXCfunc: 20 475 Schwarz screening/accCoul: 1.00D-10 476 477 Performing spin-orbit DFT (SO-DFT) calculations 478 ----------------------------------------------- 479 480 481 Superposition of Atomic Density Guess 482 ------------------------------------- 483 484 Sum of atomic energies: -87.00374052 485 486 Renormalizing density from 26.57 to 24 487 488 Non-variational initial energy 489 ------------------------------ 490 491 Total energy = -78.337978 492 1-e energy = -236.523983 493 2-e energy = 99.598524 494 HOMO = -0.897555 495 LUMO = -0.654222 496 497 498 --------------------------------------------- 499 Total Density - Mulliken Population Analysis 500 --------------------------------------------- 501 502 Atom Charge Shell Charges 503 ----------- ------ ------------------------------------------------------- 504 1 U 14 9.68 -0.56 1.59 1.10 -0.01 -0.00 -0.49 3.07 3.20 0.89 -0.01 0.19 0.38 -0.21 0.12 0.65 0.05 -0.29 505 2 O 6 7.16 1.03 0.99 3.73 1.39 0.02 506 3 O 6 7.16 1.03 0.99 3.73 1.39 0.02 507 508 -------------------------------------------- 509 Spin Density - Mulliken Population Analysis 510 -------------------------------------------- 511 512 Atom Charge Shell Charges 513 ----------- ------ ------------------------------------------------------- 514 1 U 14 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 515 2 O 6 0.00 -0.00 -0.00 0.00 0.00 0.00 516 3 O 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 517 Time prior to 1st pass: 0.4 518 519 Integral file = ./uo2_sodft.aoints.0 520 Record size in doubles = 65536 No. of integs per rec = 43688 521 Max. records in memory = 114 Max. records in file = 57263 522 No. of bits per label = 8 No. of bits per value = 64 523 524 525 #quartets = 7.158D+04 #integrals = 2.521D+06 #direct = 0.0% #cached =100.0% 526 527 528File balance: exchanges= 0 moved= 0 time= 0.0 529 530 531 Memory utilization after 1st SCF pass: 532 Heap Space remaining (MW): 0.90 899742 533 Stack Space remaining (MW): 8.31 8312180 534 535 convergence iter energy DeltaE RMS-Dens Diis-err time 536 ---------------- ----- ----------------- --------- --------- --------- ------ 537 d= 0,ls=0.0,diis 1 -79.8052808382 -1.38D+02 1.30D-01 8.83D+00 0.8 538 1.30D-01 8.83D+00 539 d= 0,ls=0.0,diis 2 -69.2155198995 1.06D+01 1.19D-01 5.41D+01 1.0 540 1.19D-01 5.41D+01 541 d= 0,ls=0.0,diis 3 -81.5222179366 -1.23D+01 1.13D-02 6.10D-01 1.2 542 1.13D-02 6.10D-01 543 d= 0,ls=0.0,diis 4 -81.6808630864 -1.59D-01 4.02D-03 7.12D-02 1.4 544 4.02D-03 7.12D-02 545 d= 0,ls=0.0,diis 5 -81.7116296729 -3.08D-02 2.20D-03 9.03D-03 1.6 546 2.20D-03 9.03D-03 547 d= 0,ls=0.0,diis 6 -81.7207437838 -9.11D-03 2.93D-03 6.09D-03 1.8 548 2.93D-03 6.09D-03 549 d= 0,ls=0.0,diis 7 -81.7275417489 -6.80D-03 6.51D-04 2.57D-04 2.0 550 6.51D-04 2.57D-04 551 d= 0,ls=0.0,diis 8 -81.7279644241 -4.23D-04 4.53D-04 7.55D-05 2.2 552 4.53D-04 7.55D-05 553 d= 0,ls=0.0,diis 9 -81.7281135074 -1.49D-04 3.20D-04 2.78D-05 2.4 554 3.20D-04 2.78D-05 555 d= 0,ls=0.0,diis 10 -81.7281747829 -6.13D-05 2.50D-04 5.05D-06 2.6 556 2.50D-04 5.05D-06 557 d= 0,ls=0.0,diis 11 -81.7281931025 -1.83D-05 1.05D-04 1.17D-06 2.8 558 1.05D-04 1.17D-06 559 d= 0,ls=0.0,diis 12 -81.7281968903 -3.79D-06 8.63D-05 5.16D-07 3.0 560 8.63D-05 5.16D-07 561 d= 0,ls=0.0,diis 13 -81.7281986670 -1.78D-06 4.52D-05 1.32D-07 3.2 562 4.52D-05 1.32D-07 563 d= 0,ls=0.0,diis 14 -81.7281991915 -5.24D-07 1.84D-05 3.34D-08 3.4 564 1.84D-05 3.34D-08 565 d= 0,ls=0.0,diis 15 -81.7281992865 -9.51D-08 4.22D-06 5.37D-09 3.6 566 4.22D-06 5.37D-09 567 568 569 Total SO-DFT energy = -81.728199300996 570 One electron energy = -244.012183067543 571 Coulomb energy = 115.057472686514 572 Exchange-Corr. energy = -11.360970059219 573 Nuclear repulsion energy = 58.587481139252 574 575 Numeric. integr. density = 0.000000000000 576 577 Total iterative time = 3.4s 578 579 580 581 DFT Final Molecular Orbital Analysis 582 ------------------------------------ 583 584 Vector 1 Occ=1.000000D+00 E=-2.900309D+00 585 MO Center= 1.9D-14, 1.6D-14, 8.0D-10, r^2= 7.7D-01 586 Bfn. Coefficient Function Bfn. Coefficient Function 587 ---- ------------------- ------------ ---- ------------------- ------------ 588 2 0.932885 0.000000 1 U s 1 0.737798 0.000000 1 U s 589 3 0.544469 0.000000 1 U s 75 -0.050357 -0.000000 2 O s 590 86 -0.050357 -0.000000 3 O s 79 -0.043420 0.000000 2 O pz 591 90 0.043420 -0.000000 3 O pz 76 0.033310 -0.000000 2 O s 592 87 0.033310 -0.000000 3 O s 4 -0.031634 -0.000000 1 U s 593 594 Vector 2 Occ=1.000000D+00 E=-2.900309D+00 595 MO Center= -2.7D-18, -1.2D-17, -1.2D-13, r^2= 5.9D-06 596 Bfn. Coefficient Function Bfn. Coefficient Function 597 ---- ------------------- ------------ ---- ------------------- ------------ 598 98 -0.250042 0.898751 1 U s 97 -0.197753 0.710802 1 U s 599 99 -0.145934 0.524547 1 U s 171 0.013497 -0.048514 2 O s 600 182 0.013497 -0.048514 3 O s 175 0.011638 -0.041832 2 O pz 601 186 -0.011638 0.041832 3 O pz 172 -0.008928 0.032091 2 O s 602 183 -0.008928 0.032091 3 O s 100 0.008479 -0.030476 1 U s 603 604 Vector 3 Occ=1.000000D+00 E=-2.269910D+00 605 MO Center= 1.9D-13, -2.2D-13, 3.1D-09, r^2= 1.0D+00 606 Bfn. Coefficient Function Bfn. Coefficient Function 607 ---- ------------------- ------------ ---- ------------------- ------------ 608 111 -0.454330 -0.000000 1 U px 112 -0.000000 -0.454327 1 U py 609 11 0.414031 -0.000000 1 U pz 106 -0.000000 0.364617 1 U py 610 105 0.364617 -0.000000 1 U px 14 0.195618 -0.000000 1 U pz 611 164 0.182401 0.000000 1 U fxyy 161 0.182401 0.000000 1 U fxxx 612 167 0.000000 0.182400 1 U fyyy 162 0.000000 0.182400 1 U fxxy 613 614 Vector 4 Occ=1.000000D+00 E=-2.269910D+00 615 MO Center= -1.9D-13, 2.2D-13, 3.2D-11, r^2= 1.1D-01 616 Bfn. Coefficient Function Bfn. Coefficient Function 617 ---- ------------------- ------------ ---- ------------------- ------------ 618 15 0.302732 -0.338776 1 U px 16 -0.338774 -0.302730 1 U py 619 107 0.275880 -0.308726 1 U pz 10 0.271881 0.242954 1 U py 620 9 -0.242954 0.271881 1 U px 110 0.130346 -0.145865 1 U pz 621 68 -0.121539 0.136009 1 U fxyy 65 -0.121538 0.136009 1 U fxxx 622 71 0.136008 0.121538 1 U fyyy 66 0.136008 0.121538 1 U fxxy 623 624 Vector 5 Occ=1.000000D+00 E=-1.892160D+00 625 MO Center= -4.5D-15, -4.6D-15, -4.8D-11, r^2= 2.6D-01 626 Bfn. Coefficient Function Bfn. Coefficient Function 627 ---- ------------------- ------------ ---- ------------------- ------------ 628 113 0.658245 0.171259 1 U pz 9 0.394463 0.102630 1 U px 629 10 0.102629 -0.394461 1 U py 170 -0.288153 -0.074971 1 U fzzz 630 158 -0.282208 -0.073424 1 U fyyz 153 -0.282208 -0.073424 1 U fxxz 631 110 0.267948 0.069713 1 U pz 16 -0.062726 0.241089 1 U py 632 15 -0.241088 -0.062725 1 U px 163 -0.225980 -0.058795 1 U fxxz 633 634 Vector 6 Occ=1.000000D+00 E=-1.892160D+00 635 MO Center= 1.1D-14, -2.6D-14, 3.6D-08, r^2= 1.2D+00 636 Bfn. Coefficient Function Bfn. Coefficient Function 637 ---- ------------------- ------------ ---- ------------------- ------------ 638 17 -0.680159 0.000000 1 U pz 105 0.407596 -0.000000 1 U px 639 106 0.000000 0.407593 1 U py 74 0.297746 -0.000000 1 U fzzz 640 62 0.291604 -0.000000 1 U fyyz 57 0.291603 -0.000000 1 U fxxz 641 14 -0.276868 0.000000 1 U pz 112 -0.000000 -0.249116 1 U py 642 111 -0.249115 0.000000 1 U px 67 0.233503 -0.000000 1 U fxxz 643 644 Vector 7 Occ=1.000000D+00 E=-1.824368D+00 645 MO Center= 5.3D-15, 1.8D-14, -3.6D-08, r^2= 2.7D+00 646 Bfn. Coefficient Function Bfn. Coefficient Function 647 ---- ------------------- ------------ ---- ------------------- ------------ 648 2 -0.403449 0.000000 1 U s 87 0.375591 -0.000000 3 O s 649 76 0.375591 -0.000000 2 O s 86 -0.331645 0.000000 3 O s 650 75 -0.331645 0.000000 2 O s 1 -0.277833 0.000000 1 U s 651 3 -0.244626 -0.000000 1 U s 4 0.191461 -0.000000 1 U s 652 38 -0.119482 0.000000 1 U dzz 26 0.107947 -0.000000 1 U dzz 653 654 Vector 8 Occ=1.000000D+00 E=-1.824368D+00 655 MO Center= 4.9D-16, 3.6D-15, 1.5D-10, r^2= 5.6D-04 656 Bfn. Coefficient Function Bfn. Coefficient Function 657 ---- ------------------- ------------ ---- ------------------- ------------ 658 98 0.304748 -0.264386 1 U s 183 -0.283705 0.246130 3 O s 659 172 -0.283705 0.246130 2 O s 182 0.250510 -0.217331 3 O s 660 171 0.250510 -0.217331 2 O s 97 0.209863 -0.182068 1 U s 661 99 0.184780 -0.160307 1 U s 100 -0.144621 0.125467 1 U s 662 134 0.090252 -0.078298 1 U dzz 122 -0.081538 0.070739 1 U dzz 663 664 Vector 9 Occ=1.000000D+00 E=-1.544292D+00 665 MO Center= -7.0D-12, -9.6D-13, 8.0D-11, r^2= 8.0D-02 666 Bfn. Coefficient Function Bfn. Coefficient Function 667 ---- ------------------- ------------ ---- ------------------- ------------ 668 109 0.095776 0.399927 1 U py 108 -0.399927 0.095776 1 U px 669 111 -0.363090 0.086954 1 U px 112 0.086953 0.363085 1 U py 670 106 0.069199 0.288948 1 U py 105 -0.288944 0.069197 1 U px 671 166 0.180745 -0.043286 1 U fxzz 169 -0.043285 -0.180744 1 U fyzz 672 12 -0.148183 -0.057775 1 U px 13 0.057774 -0.148183 1 U py 673 674 Vector 10 Occ=1.000000D+00 E=-1.544292D+00 675 MO Center= 5.8D-12, 4.1D-12, 5.4D-10, r^2= 5.3D-01 676 Bfn. Coefficient Function Bfn. Coefficient Function 677 ---- ------------------- ------------ ---- ------------------- ------------ 678 13 0.235519 -0.337114 1 U py 12 -0.337114 -0.235518 1 U px 679 15 -0.306063 -0.213825 1 U px 16 0.213822 -0.306058 1 U py 680 10 0.170162 -0.243565 1 U py 9 -0.243562 -0.170160 1 U px 681 70 0.152357 0.106441 1 U fxzz 73 -0.106441 0.152356 1 U fyzz 682 108 0.159047 0.000476 1 U px 109 0.000477 -0.159047 1 U py 683 684 Vector 11 Occ=1.000000D+00 E=-1.381063D+00 685 MO Center= -8.7D-16, 2.8D-15, 8.7D-10, r^2= 1.6D-01 686 Bfn. Coefficient Function Bfn. Coefficient Function 687 ---- ------------------- ------------ ---- ------------------- ------------ 688 110 -0.145846 0.418140 1 U pz 113 -0.142553 0.408697 1 U pz 689 183 -0.123184 0.353167 3 O s 172 0.123184 -0.353167 2 O s 690 107 -0.103841 0.297711 1 U pz 15 -0.088881 0.254822 1 U px 691 16 0.254809 0.088877 1 U py 182 0.070172 -0.201181 3 O s 692 171 -0.070172 0.201181 2 O s 170 0.065686 -0.188321 1 U fzzz 693 694 Vector 12 Occ=1.000000D+00 E=-1.381063D+00 695 MO Center= 4.4D-15, 5.1D-15, 4.0D-09, r^2= 2.4D+00 696 Bfn. Coefficient Function Bfn. Coefficient Function 697 ---- ------------------- ------------ ---- ------------------- ------------ 698 14 0.442846 0.000000 1 U pz 17 0.432844 0.000000 1 U pz 699 87 0.374033 0.000000 3 O s 76 -0.374033 -0.000000 2 O s 700 11 0.315301 0.000000 1 U pz 111 -0.269878 -0.000000 1 U px 701 112 -0.000000 -0.269864 1 U py 86 -0.213068 -0.000000 3 O s 702 75 0.213068 0.000000 2 O s 74 -0.199448 -0.000000 1 U fzzz 703 704 Vector 13 Occ=1.000000D+00 E=-1.171234D+00 705 MO Center= 8.9D-15, 4.3D-14, 1.3D-08, r^2= 4.8D-01 706 Bfn. Coefficient Function Bfn. Coefficient Function 707 ---- ------------------- ------------ ---- ------------------- ------------ 708 53 -0.468689 -0.631545 1 U fyzz 50 0.631382 -0.468568 1 U fxzz 709 148 0.600322 -0.445518 1 U fyyz 143 0.600302 -0.445502 1 U fxxz 710 150 -0.372996 0.276812 1 U fzzz 113 -0.283745 0.210576 1 U pz 711 153 0.223331 -0.165741 1 U fxxz 158 0.223329 -0.165740 1 U fyyz 712 46 0.130004 0.175178 1 U fxxy 45 -0.174996 0.129870 1 U fxxx 713 714 Vector 14 Occ=1.000000D+00 E=-1.171234D+00 715 MO Center= -4.5D-14, -1.6D-13, 9.1D-09, r^2= 1.0D+00 716 Bfn. Coefficient Function Bfn. Coefficient Function 717 ---- ------------------- ------------ ---- ------------------- ------------ 718 149 -0.000000 -0.786460 1 U fyzz 146 -0.786256 0.000000 1 U fxzz 719 52 0.747578 0.000000 1 U fyyz 47 0.747553 -0.000001 1 U fxxz 720 54 -0.464490 0.000000 1 U fzzz 17 -0.353346 0.000000 1 U pz 721 57 0.278113 -0.000000 1 U fxxz 62 0.278111 -0.000000 1 U fyyz 722 142 0.000000 0.218148 1 U fxxy 141 0.217922 -0.000000 1 U fxxx 723 724 Vector 15 Occ=1.000000D+00 E=-1.122412D+00 725 MO Center= 1.4D-14, 2.7D-13, 6.9D-09, r^2= 1.6D-01 726 Bfn. Coefficient Function Bfn. Coefficient Function 727 ---- ------------------- ------------ ---- ------------------- ------------ 728 174 0.000000 -0.283366 2 O py 185 -0.000000 0.283366 3 O py 729 173 -0.283209 0.000000 2 O px 184 0.283209 -0.000000 3 O px 730 127 0.000000 -0.264524 1 U dyz 125 -0.264397 0.000000 1 U dxz 731 177 0.000000 -0.192590 2 O py 188 -0.000000 0.192590 3 O py 732 176 -0.192484 0.000000 2 O px 187 0.192484 -0.000000 3 O px 733 734 Vector 16 Occ=1.000000D+00 E=-1.122412D+00 735 MO Center= 3.2D-16, -3.5D-14, 1.5D-09, r^2= 1.4D+00 736 Bfn. Coefficient Function Bfn. Coefficient Function 737 ---- ------------------- ------------ ---- ------------------- ------------ 738 78 0.002390 -0.283356 2 O py 89 -0.002390 0.283356 3 O py 739 77 0.283199 0.002389 2 O px 88 -0.283199 -0.002389 3 O px 740 31 0.002231 -0.264514 1 U dyz 29 0.264387 0.002230 1 U dxz 741 81 0.001624 -0.192583 2 O py 92 -0.001624 0.192583 3 O py 742 80 0.192477 0.001623 2 O px 91 -0.192477 -0.001623 3 O px 743 744 Vector 17 Occ=1.000000D+00 E=-1.074683D+00 745 MO Center= -1.2D-09, -7.7D-10, 3.2D-07, r^2= 1.5D+00 746 Bfn. Coefficient Function Bfn. Coefficient Function 747 ---- ------------------- ------------ ---- ------------------- ------------ 748 29 0.258308 -0.133673 1 U dxz 31 0.133540 0.258050 1 U dyz 749 77 0.242990 -0.125746 2 O px 88 -0.242990 0.125746 3 O px 750 78 0.125664 0.242832 2 O py 89 -0.125664 -0.242831 3 O py 751 80 0.170986 -0.088484 2 O px 91 -0.170986 0.088484 3 O px 752 81 0.088427 0.170874 2 O py 92 -0.088427 -0.170874 3 O py 753 754 Vector 18 Occ=1.000000D+00 E=-1.074683D+00 755 MO Center= 7.3D-11, -1.4D-09, 8.0D-09, r^2= 3.2D-02 756 Bfn. Coefficient Function Bfn. Coefficient Function 757 ---- ------------------- ------------ ---- ------------------- ------------ 758 125 0.290846 0.000478 1 U dxz 127 0.000478 -0.290556 1 U dyz 759 173 0.273598 0.000450 2 O px 184 -0.273598 -0.000450 3 O px 760 174 0.000450 -0.273420 2 O py 185 -0.000450 0.273420 3 O py 761 176 0.192525 0.000316 2 O px 187 -0.192525 -0.000316 3 O px 762 177 0.000316 -0.192399 2 O py 188 -0.000316 0.192399 3 O py 763 764 Vector 19 Occ=1.000000D+00 E=-1.069391D+00 765 MO Center= 6.9D-10, 1.3D-09, -3.2D-07, r^2= 1.1D+00 766 Bfn. Coefficient Function Bfn. Coefficient Function 767 ---- ------------------- ------------ ---- ------------------- ------------ 768 145 0.162930 0.758221 1 U fxyz 50 0.667164 -0.143363 1 U fxzz 769 53 0.143329 0.667004 1 U fyzz 148 -0.379113 0.081466 1 U fyyz 770 143 0.379109 -0.081465 1 U fxxz 60 0.329969 -0.070905 1 U fxzz 771 63 0.070887 0.329885 1 U fyzz 88 0.240222 -0.051620 3 O px 772 77 0.240222 -0.051620 2 O px 89 0.051607 0.240159 3 O py 773 774 Vector 20 Occ=1.000000D+00 E=-1.069391D+00 775 MO Center= -9.9D-11, 1.5D-09, -8.3D-09, r^2= 5.4D-02 776 Bfn. Coefficient Function Bfn. Coefficient Function 777 ---- ------------------- ------------ ---- ------------------- ------------ 778 49 -0.001188 0.775528 1 U fxyz 146 0.682392 0.001045 1 U fxzz 779 149 0.001045 -0.682229 1 U fyzz 52 0.387767 0.000594 1 U fyyz 780 47 -0.387762 -0.000594 1 U fxxz 156 0.337501 0.000517 1 U fxzz 781 159 0.000517 -0.337415 1 U fyzz 184 0.245705 0.000376 3 O px 782 173 0.245705 0.000376 2 O px 185 0.000376 -0.245641 3 O py 783 784 Vector 21 Occ=1.000000D+00 E=-1.051530D+00 785 MO Center= -9.8D-15, -7.6D-14, -2.4D-09, r^2= 5.5D-02 786 Bfn. Coefficient Function Bfn. Coefficient Function 787 ---- ------------------- ------------ ---- ------------------- ------------ 788 186 0.393353 -0.107965 3 O pz 175 -0.393353 0.107965 2 O pz 789 98 -0.264074 0.072481 1 U s 128 0.260381 -0.071468 1 U dzz 790 178 -0.183474 0.050359 2 O pz 189 0.183474 -0.050359 3 O pz 791 122 0.168225 -0.046173 1 U dzz 183 -0.157814 0.043316 3 O s 792 172 -0.157814 0.043316 2 O s 134 -0.155819 0.042768 1 U dzz 793 794 Vector 22 Occ=1.000000D+00 E=-1.051530D+00 795 MO Center= -1.5D-14, -1.5D-13, -1.2D-08, r^2= 3.3D+00 796 Bfn. Coefficient Function Bfn. Coefficient Function 797 ---- ------------------- ------------ ---- ------------------- ------------ 798 90 -0.407901 0.000000 3 O pz 79 0.407901 -0.000000 2 O pz 799 2 0.273841 0.000000 1 U s 32 -0.270011 0.000000 1 U dzz 800 82 0.190260 0.000000 2 O pz 93 -0.190260 -0.000000 3 O pz 801 26 -0.174447 0.000000 1 U dzz 87 0.163651 -0.000000 3 O s 802 76 0.163651 -0.000000 2 O s 38 0.161582 -0.000000 1 U dzz 803 804 Vector 23 Occ=1.000000D+00 E=-1.008251D+00 805 MO Center= -3.8D-15, 2.5D-15, -1.3D-08, r^2= 9.4D-01 806 Bfn. Coefficient Function Bfn. Coefficient Function 807 ---- ------------------- ------------ ---- ------------------- ------------ 808 148 -0.098970 -0.620832 1 U fyyz 143 -0.098963 -0.620799 1 U fxxz 809 150 0.070139 0.439981 1 U fzzz 89 0.244747 -0.039016 3 O py 810 78 0.244747 -0.039016 2 O py 88 0.038999 0.244642 3 O px 811 77 0.038999 0.244642 2 O px 63 0.209609 -0.033415 1 U fyzz 812 60 0.033403 0.209538 1 U fxzz 107 -0.029696 -0.186280 1 U pz 813 814 Vector 24 Occ=1.000000D+00 E=-1.008251D+00 815 MO Center= -1.4D-14, 5.5D-15, -1.1D-08, r^2= 5.8D-01 816 Bfn. Coefficient Function Bfn. Coefficient Function 817 ---- ------------------- ------------ ---- ------------------- ------------ 818 52 0.628671 0.000001 1 U fyyz 47 0.628637 0.000000 1 U fxxz 819 54 -0.445537 -0.000000 1 U fzzz 185 -0.000000 0.247838 3 O py 820 174 -0.000000 0.247838 2 O py 184 0.247731 0.000000 3 O px 821 173 0.247731 0.000000 2 O px 159 -0.000000 0.212255 1 U fyzz 822 156 0.212184 0.000000 1 U fxzz 11 0.188632 0.000000 1 U pz 823 824 Vector 25 Occ=0.000000D+00 E=-5.286718D-01 825 MO Center= -6.1D-11, 8.9D-11, 4.0D-10, r^2= 2.6D-01 826 Bfn. Coefficient Function Bfn. Coefficient Function 827 ---- ------------------- ------------ ---- ------------------- ------------ 828 49 -0.006648 1.955087 1 U fxyz 47 -0.977662 -0.003321 1 U fxxz 829 52 0.977409 0.003327 1 U fyyz 146 0.585361 0.001988 1 U fxzz 830 149 0.001992 -0.585157 1 U fyzz 145 0.359717 0.244239 1 U fxyz 831 59 -0.001277 0.375586 1 U fxyz 143 0.122137 -0.179910 1 U fxxz 832 148 -0.122101 0.179803 1 U fyyz 57 -0.187846 -0.000637 1 U fxxz 833 834 Vector 26 Occ=0.000000D+00 E=-5.286718D-01 835 MO Center= -1.1D-10, 2.1D-11, 3.0D-10, r^2= 4.5D-01 836 Bfn. Coefficient Function Bfn. Coefficient Function 837 ---- ------------------- ------------ ---- ------------------- ------------ 838 145 1.629712 -1.080022 1 U fxyz 143 -0.540073 -0.814957 1 U fxxz 839 148 0.539940 0.814742 1 U fyyz 50 -0.323361 -0.487943 1 U fxzz 840 53 0.487771 -0.323252 1 U fyzz 49 -0.401740 -0.166296 1 U fxyz 841 155 0.313079 -0.207480 1 U fxyz 47 0.083182 -0.200913 1 U fxxz 842 52 -0.083112 0.200823 1 U fyyz 153 -0.103768 -0.156585 1 U fxxz 843 844 Vector 27 Occ=0.000000D+00 E=-4.999465D-01 845 MO Center= -1.1D-11, 4.0D-12, 6.6D-11, r^2= 7.1D-02 846 Bfn. Coefficient Function Bfn. Coefficient Function 847 ---- ------------------- ------------ ---- ------------------- ------------ 848 144 -1.382472 0.002027 1 U fxyy 142 0.002027 1.382409 1 U fxxy 849 49 0.001489 1.016090 1 U fxyz 52 -0.508287 0.000745 1 U fyyz 850 47 0.507838 -0.000745 1 U fxxz 147 -0.000676 -0.460847 1 U fyyy 851 141 0.460784 -0.000676 1 U fxxx 154 -0.262332 0.000385 1 U fxyy 852 152 0.000385 0.262258 1 U fxxy 59 0.000321 0.219111 1 U fxyz 853 854 Vector 28 Occ=0.000000D+00 E=-4.999465D-01 855 MO Center= -1.1D-11, 5.5D-13, 2.9D-13, r^2= 3.2D-01 856 Bfn. Coefficient Function Bfn. Coefficient Function 857 ---- ------------------- ------------ ---- ------------------- ------------ 858 48 0.277012 1.354436 1 U fxyy 46 -1.354374 0.276999 1 U fxxy 859 145 0.995484 -0.203599 1 U fxyz 148 -0.101848 -0.497979 1 U fyyz 860 143 0.101757 0.497539 1 U fxxz 51 0.451501 -0.092342 1 U fyyy 861 45 -0.092329 -0.451439 1 U fxxx 58 0.052565 0.257012 1 U fxyy 862 56 -0.256940 0.052550 1 U fxxy 155 0.214668 -0.043904 1 U fxyz 863 864 Vector 29 Occ=0.000000D+00 E=-4.150190D-01 865 MO Center= 1.2D-12, 5.8D-13, 2.1D-10, r^2= 3.0D-03 866 Bfn. Coefficient Function Bfn. Coefficient Function 867 ---- ------------------- ------------ ---- ------------------- ------------ 868 99 -0.683326 -0.371489 1 U s 100 0.491949 0.267447 1 U s 869 97 -0.342405 -0.186148 1 U s 98 -0.308574 -0.167756 1 U s 870 129 0.171011 0.092970 1 U dxx 132 0.170893 0.092906 1 U dyy 871 123 0.157095 0.085405 1 U dxx 126 0.156987 0.085346 1 U dyy 872 135 0.083962 0.045646 1 U dxx 138 0.083927 0.045627 1 U dyy 873 874 Vector 30 Occ=0.000000D+00 E=-4.150190D-01 875 MO Center= -7.0D-13, -3.2D-13, 4.4D-09, r^2= 4.4D+00 876 Bfn. Coefficient Function Bfn. Coefficient Function 877 ---- ------------------- ------------ ---- ------------------- ------------ 878 3 -0.777777 0.000000 1 U s 4 0.559948 -0.000000 1 U s 879 1 -0.389734 0.000000 1 U s 2 -0.351226 0.000000 1 U s 880 33 0.194649 0.000000 1 U dxx 36 0.194515 -0.000000 1 U dyy 881 27 0.178810 0.000000 1 U dxx 30 0.178686 -0.000000 1 U dyy 882 39 0.095568 0.000000 1 U dxx 42 0.095528 -0.000000 1 U dyy 883 884 Vector 31 Occ=0.000000D+00 E=-4.098876D-01 885 MO Center= -4.0D-12, -4.1D-12, -1.6D-10, r^2= 3.4D-02 886 Bfn. Coefficient Function Bfn. Coefficient Function 887 ---- ------------------- ------------ ---- ------------------- ------------ 888 130 0.475301 -0.179420 1 U dxy 124 0.464411 -0.175309 1 U dxy 889 132 0.089726 0.237694 1 U dyy 129 -0.089694 -0.237608 1 U dxx 890 118 0.233318 -0.088075 1 U dxy 126 0.087668 0.232241 1 U dyy 891 123 -0.087641 -0.232170 1 U dxx 136 0.148428 -0.056030 1 U dxy 892 120 0.044043 0.116673 1 U dyy 117 -0.044032 -0.116645 1 U dxx 893 894 Vector 32 Occ=0.000000D+00 E=-4.098876D-01 895 MO Center= -6.9D-14, 5.9D-12, -2.1D-10, r^2= 1.3D+00 896 Bfn. Coefficient Function Bfn. Coefficient Function 897 ---- ------------------- ------------ ---- ------------------- ------------ 898 34 -0.000869 0.508038 1 U dxy 28 -0.000849 0.496397 1 U dxy 899 36 0.254065 0.000435 1 U dyy 33 -0.253973 -0.000435 1 U dxx 900 22 -0.000427 0.249388 1 U dxy 30 0.248236 0.000425 1 U dyy 901 27 -0.248161 -0.000425 1 U dxx 40 -0.000271 0.158651 1 U dxy 902 24 0.124709 0.000213 1 U dyy 21 -0.124679 -0.000213 1 U dxx 903 904 Vector 33 Occ=0.000000D+00 E=-3.973847D-01 905 MO Center= -3.7D-13, -2.1D-13, -2.0D-09, r^2= 9.0D-01 906 Bfn. Coefficient Function Bfn. Coefficient Function 907 ---- ------------------- ------------ ---- ------------------- ------------ 908 146 -1.056445 0.000001 1 U fxzz 149 -0.000001 -1.056441 1 U fyzz 909 112 0.000000 0.542576 1 U py 111 0.542575 -0.000000 1 U px 910 17 0.317890 -0.000000 1 U pz 11 -0.308596 0.000000 1 U pz 911 156 -0.287196 0.000000 1 U fxzz 159 -0.000000 -0.287186 1 U fyzz 912 90 -0.235394 0.000000 3 O pz 79 -0.235394 0.000000 2 O pz 913 914 Vector 34 Occ=0.000000D+00 E=-3.973847D-01 915 MO Center= -2.3D-13, -1.3D-13, 2.6D-10, r^2= 1.0D+00 916 Bfn. Coefficient Function Bfn. Coefficient Function 917 ---- ------------------- ------------ ---- ------------------- ------------ 918 50 -0.362300 0.992378 1 U fxzz 53 0.992375 0.362299 1 U fyzz 919 16 -0.509672 -0.186072 1 U py 15 0.186072 -0.509671 1 U px 920 113 -0.109018 0.298612 1 U pz 107 0.105831 -0.289882 1 U pz 921 60 -0.098492 0.269780 1 U fxzz 63 0.269770 0.098488 1 U fyzz 922 186 0.080727 -0.221119 3 O pz 175 0.080727 -0.221119 2 O pz 923 924 Vector 35 Occ=0.000000D+00 E=-3.771445D-01 925 MO Center= 1.4D-13, 4.2D-13, 6.0D-10, r^2= 1.6D+00 926 Bfn. Coefficient Function Bfn. Coefficient Function 927 ---- ------------------- ------------ ---- ------------------- ------------ 928 34 -0.000988 -0.609665 1 U dxy 28 -0.000697 -0.430246 1 U dxy 929 36 0.304837 -0.000494 1 U dyy 33 -0.304827 0.000494 1 U dxx 930 30 0.215127 -0.000349 1 U dyy 27 -0.215119 0.000349 1 U dxx 931 40 -0.000339 -0.209171 1 U dxy 22 -0.000289 -0.178112 1 U dxy 932 42 0.104590 -0.000169 1 U dyy 39 -0.104582 0.000169 1 U dxx 933 934 Vector 36 Occ=0.000000D+00 E=-3.771445D-01 935 MO Center= 1.1D-13, -3.3D-13, 4.9D-16, r^2= 1.3D-06 936 Bfn. Coefficient Function Bfn. Coefficient Function 937 ---- ------------------- ------------ ---- ------------------- ------------ 938 130 0.609350 0.019616 1 U dxy 124 0.430023 0.013843 1 U dxy 939 132 0.009808 -0.304680 1 U dyy 129 -0.009808 0.304669 1 U dxx 940 126 0.006922 -0.215016 1 U dyy 123 -0.006921 0.215007 1 U dxx 941 136 0.209063 0.006730 1 U dxy 118 0.178020 0.005731 1 U dxy 942 138 0.003365 -0.104536 1 U dyy 135 -0.003365 0.104528 1 U dxx 943 944 Vector 37 Occ=0.000000D+00 E=-2.798559D-01 945 MO Center= 2.6D-14, 6.4D-14, -1.2D-11, r^2= 2.1D-02 946 Bfn. Coefficient Function Bfn. Coefficient Function 947 ---- ------------------- ------------ ---- ------------------- ------------ 948 114 -0.455129 0.033419 1 U px 115 0.033416 0.455095 1 U py 949 49 -0.029799 -0.405831 1 U fxyz 149 -0.022263 -0.303196 1 U fyzz 950 146 0.303140 -0.022259 1 U fxzz 164 -0.277749 0.020394 1 U fxyy 951 161 -0.277740 0.020394 1 U fxxx 167 0.020393 0.277726 1 U fyyy 952 162 0.020392 0.277717 1 U fxxy 47 0.202920 -0.014900 1 U fxxz 953 954 Vector 38 Occ=0.000000D+00 E=-2.798559D-01 955 MO Center= -3.7D-14, -5.1D-15, 1.5D-09, r^2= 4.0D+00 956 Bfn. Coefficient Function Bfn. Coefficient Function 957 ---- ------------------- ------------ ---- ------------------- ------------ 958 18 -0.406050 0.208285 1 U px 19 -0.208270 -0.406019 1 U py 959 145 -0.185725 -0.362068 1 U fxyz 53 0.138755 0.270501 1 U fyzz 960 50 0.270451 -0.138729 1 U fxzz 68 -0.247798 0.127109 1 U fxyy 961 65 -0.247790 0.127105 1 U fxxx 71 -0.127099 -0.247777 1 U fyyy 962 66 -0.127094 -0.247769 1 U fxxy 143 -0.181038 0.092864 1 U fxxz 963 964 Vector 39 Occ=0.000000D+00 E=-2.672113D-01 965 MO Center= 3.9D-13, 2.3D-13, 3.7D-09, r^2= 1.2D+00 966 Bfn. Coefficient Function Bfn. Coefficient Function 967 ---- ------------------- ------------ ---- ------------------- ------------ 968 146 0.623637 0.000001 1 U fxzz 149 -0.000001 0.623625 1 U fyzz 969 115 -0.000001 0.459431 1 U py 114 0.459393 0.000001 1 U px 970 20 0.287827 0.000000 1 U pz 162 -0.000000 0.181155 1 U fxxy 971 167 -0.000000 0.181152 1 U fyyy 161 0.181135 0.000000 1 U fxxx 972 164 0.181132 0.000000 1 U fxyy 141 -0.169091 -0.000000 1 U fxxx 973 974 Vector 40 Occ=0.000000D+00 E=-2.672113D-01 975 MO Center= -4.3D-13, -1.1D-13, 6.5D-09, r^2= 3.1D+00 976 Bfn. Coefficient Function Bfn. Coefficient Function 977 ---- ------------------- ------------ ---- ------------------- ------------ 978 50 -0.615362 -0.101258 1 U fxzz 53 -0.101256 0.615350 1 U fyzz 979 19 -0.074596 0.453335 1 U py 18 -0.453297 -0.074590 1 U px 980 116 0.284007 0.046734 1 U pz 66 -0.029414 0.178751 1 U fxxy 981 71 -0.029413 0.178748 1 U fyyy 65 -0.178731 -0.029410 1 U fxxx 982 68 -0.178728 -0.029410 1 U fxyy 45 0.166847 0.027455 1 U fxxx 983 984 Vector 41 Occ=0.000000D+00 E=-2.586655D-01 985 MO Center= 3.8D-11, -4.4D-12, -4.9D-10, r^2= 5.6D-01 986 Bfn. Coefficient Function Bfn. Coefficient Function 987 ---- ------------------- ------------ ---- ------------------- ------------ 988 49 -0.008266 -1.910597 1 U fxyz 47 -0.955297 0.004133 1 U fxxz 989 52 0.955297 -0.004133 1 U fyyz 59 -0.002903 -0.670892 1 U fxyz 990 144 -0.551788 0.002395 1 U fxyy 142 0.002379 0.551765 1 U fxxy 991 69 -0.002232 -0.515840 1 U fxyz 62 0.335450 -0.001451 1 U fyyz 992 57 -0.335441 0.001451 1 U fxxz 145 -0.031427 -0.278733 1 U fxyz 993 994 Vector 42 Occ=0.000000D+00 E=-2.586655D-01 995 MO Center= -1.5D-11, 3.5D-11, -1.1D-11, r^2= 1.2D-01 996 Bfn. Coefficient Function Bfn. Coefficient Function 997 ---- ------------------- ------------ ---- ------------------- ------------ 998 145 1.128432 1.541782 1 U fxyz 143 -0.770890 0.564215 1 U fxxz 999 148 0.770890 -0.564215 1 U fyyz 155 0.396240 0.541385 1 U fxyz 1000 48 0.445278 -0.325890 1 U fxyy 46 0.325888 0.445250 1 U fxxy 1001 165 0.304664 0.416264 1 U fxyz 158 0.270696 -0.198123 1 U fyyz 1002 153 -0.270689 0.198117 1 U fxxz 49 -0.140314 -0.242881 1 U fxyz 1003 1004 Vector 43 Occ=0.000000D+00 E=-2.529179D-01 1005 MO Center= 5.7D-16, -1.3D-15, -9.1D-20, r^2= 8.4D-03 1006 Bfn. Coefficient Function Bfn. Coefficient Function 1007 ---- ------------------- ------------ ---- ------------------- ------------ 1008 144 1.250212 0.409204 1 U fxyy 142 -0.409208 1.250207 1 U fxxy 1009 147 0.136404 -0.416739 1 U fyyy 141 -0.416734 -0.136401 1 U fxxx 1010 152 -0.132195 0.403881 1 U fxxy 154 0.403874 0.132191 1 U fxyy 1011 162 -0.107378 0.328059 1 U fxxy 164 0.328038 0.107370 1 U fxyy 1012 48 0.148596 0.012457 1 U fxyy 46 0.012497 -0.148580 1 U fxxy 1013 1014 Vector 44 Occ=0.000000D+00 E=-2.529179D-01 1015 MO Center= -4.5D-14, -5.5D-14, 4.2D-18, r^2= 6.5D-01 1016 Bfn. Coefficient Function Bfn. Coefficient Function 1017 ---- ------------------- ------------ ---- ------------------- ------------ 1018 48 -1.310333 0.116213 1 U fxyy 46 0.116218 1.310329 1 U fxxy 1019 51 -0.038740 -0.436780 1 U fyyy 45 0.436774 -0.038738 1 U fxxx 1020 56 0.037544 0.423304 1 U fxxy 58 -0.423296 0.037542 1 U fxyy 1021 66 0.030496 0.343835 1 U fxxy 68 -0.343813 0.030493 1 U fxyy 1022 144 0.147569 0.021431 1 U fxyy 142 -0.021389 0.147562 1 U fxxy 1023 1024 Vector 45 Occ=0.000000D+00 E=-2.252740D-01 1025 MO Center= 7.0D-10, 3.3D-10, -4.9D-09, r^2= 1.6D+00 1026 Bfn. Coefficient Function Bfn. Coefficient Function 1027 ---- ------------------- ------------ ---- ------------------- ------------ 1028 43 0.375504 -0.793194 1 U dyz 41 0.793029 0.375430 1 U dxz 1029 101 -0.634969 -0.300600 1 U s 37 0.285802 -0.603714 1 U dyz 1030 35 0.603598 0.285751 1 U dxz 31 0.216562 -0.457454 1 U dyz 1031 29 0.457380 0.216529 1 U dxz 95 0.143279 -0.302655 3 O py 1032 84 -0.143279 0.302655 2 O py 94 0.302603 0.143256 3 O px 1033 1034 Vector 46 Occ=0.000000D+00 E=-2.252740D-01 1035 MO Center= -7.0D-10, -3.3D-10, -1.0D-08, r^2= 1.2D+00 1036 Bfn. Coefficient Function Bfn. Coefficient Function 1037 ---- ------------------- ------------ ---- ------------------- ------------ 1038 139 0.000002 -0.877588 1 U dyz 137 -0.877407 0.000002 1 U dxz 1039 5 -0.702529 -0.000000 1 U s 133 0.000001 -0.667947 1 U dyz 1040 131 -0.667821 0.000002 1 U dxz 127 0.000001 -0.506126 1 U dyz 1041 125 -0.506045 0.000001 1 U dxz 191 0.000001 -0.334857 3 O py 1042 180 -0.000001 0.334857 2 O py 190 -0.334799 0.000001 3 O px 1043 1044 Vector 47 Occ=0.000000D+00 E=-2.153653D-01 1045 MO Center= 3.0D-14, -4.8D-14, -4.2D-10, r^2= 8.3D-01 1046 Bfn. Coefficient Function Bfn. Coefficient Function 1047 ---- ------------------- ------------ ---- ------------------- ------------ 1048 116 0.712428 1.017590 1 U pz 181 -0.199041 -0.284299 2 O pz 1049 192 -0.199041 -0.284299 3 O pz 19 0.270366 -0.189286 1 U py 1050 18 0.189279 0.270356 1 U px 113 -0.153393 -0.219097 1 U pz 1051 163 0.132514 0.189275 1 U fxxz 168 0.132511 0.189271 1 U fyyz 1052 110 -0.130148 -0.185896 1 U pz 15 -0.128350 -0.183328 1 U px 1053 1054 Vector 48 Occ=0.000000D+00 E=-2.153653D-01 1055 MO Center= -2.0D-13, 3.1D-13, 2.5D-08, r^2= 9.5D+00 1056 Bfn. Coefficient Function Bfn. Coefficient Function 1057 ---- ------------------- ------------ ---- ------------------- ------------ 1058 20 -1.242193 0.000006 1 U pz 85 0.347049 -0.000002 2 O pz 1059 96 0.347049 -0.000002 3 O pz 115 0.000001 0.330041 1 U py 1060 114 0.330029 -0.000001 1 U px 17 0.267456 -0.000001 1 U pz 1061 67 -0.231052 0.000001 1 U fxxz 72 -0.231047 0.000001 1 U fyyz 1062 14 0.226926 -0.000001 1 U pz 111 -0.223792 0.000001 1 U px 1063 1064 Vector 49 Occ=0.000000D+00 E=-1.947537D-01 1065 MO Center= 1.4D-12, -3.2D-12, -6.8D-10, r^2= 2.5D-01 1066 Bfn. Coefficient Function Bfn. Coefficient Function 1067 ---- ------------------- ------------ ---- ------------------- ------------ 1068 101 3.247101 -2.164215 1 U s 100 1.008774 -0.672355 1 U s 1069 132 -0.834331 0.556087 1 U dyy 129 -0.834305 0.556070 1 U dxx 1070 138 -0.809979 0.539857 1 U dyy 135 -0.809705 0.539674 1 U dxx 1071 140 -0.765938 0.510503 1 U dzz 134 -0.647135 0.431320 1 U dzz 1072 99 -0.482657 0.321694 1 U s 43 -0.249494 -0.374325 1 U dyz 1073 1074 Vector 50 Occ=0.000000D+00 E=-1.947537D-01 1075 MO Center= -2.7D-12, -3.1D-11, -7.6D-09, r^2= 1.6D+01 1076 Bfn. Coefficient Function Bfn. Coefficient Function 1077 ---- ------------------- ------------ ---- ------------------- ------------ 1078 5 -3.902242 -0.000000 1 U s 4 -1.212306 -0.000000 1 U s 1079 36 1.002667 0.000000 1 U dyy 33 1.002636 -0.000000 1 U dxx 1080 42 0.973402 0.000000 1 U dyy 39 0.973073 -0.000000 1 U dxx 1081 44 0.920474 0.000000 1 U dzz 38 0.777702 0.000000 1 U dzz 1082 3 0.580039 0.000000 1 U s 139 -0.000004 0.449852 1 U dyz 1083 1084 Vector 51 Occ=0.000000D+00 E=-1.945521D-01 1085 MO Center= -1.7D-09, -5.7D-09, 1.5D-08, r^2= 1.8D+00 1086 Bfn. Coefficient Function Bfn. Coefficient Function 1087 ---- ------------------- ------------ ---- ------------------- ------------ 1088 41 0.140086 1.167559 1 U dxz 43 -1.165589 0.139853 1 U dyz 1089 137 -0.805983 0.136592 1 U dxz 139 0.136586 0.805951 1 U dyz 1090 35 0.062427 0.520306 1 U dxz 37 -0.519479 0.062329 1 U dyz 1091 83 -0.044012 -0.366822 2 O px 94 0.044012 0.366822 3 O px 1092 84 0.366229 -0.043942 2 O py 95 -0.366229 0.043942 3 O py 1093 1094 Vector 52 Occ=0.000000D+00 E=-1.945521D-01 1095 MO Center= -3.0D-10, 6.0D-09, 7.9D-09, r^2= 9.4D-01 1096 Bfn. Coefficient Function Bfn. Coefficient Function 1097 ---- ------------------- ------------ ---- ------------------- ------------ 1098 137 -1.175931 -0.001850 1 U dxz 139 -0.001850 1.173947 1 U dyz 1099 41 0.040889 -0.816453 1 U dxz 43 0.816419 0.040888 1 U dyz 1100 131 -0.524037 -0.000825 1 U dxz 133 -0.000825 0.523204 1 U dyz 1101 179 0.369453 0.000581 2 O px 190 -0.369453 -0.000581 3 O px 1102 180 0.000581 -0.368855 2 O py 191 -0.000581 0.368855 3 O py 1103 1104 Vector 53 Occ=0.000000D+00 E=-1.844034D-01 1105 MO Center= 1.4D-09, -3.8D-09, -3.5D-09, r^2= 3.9D-01 1106 Bfn. Coefficient Function Bfn. Coefficient Function 1107 ---- ------------------- ------------ ---- ------------------- ------------ 1108 149 0.000164 1.113379 1 U fyzz 146 -1.113368 0.000165 1 U fxzz 1109 49 0.000126 0.854175 1 U fxyz 114 -0.477014 0.000070 1 U px 1110 115 0.000071 0.477007 1 U py 69 0.000067 0.448265 1 U fxyz 1111 52 0.427098 -0.000062 1 U fyyz 47 -0.427080 0.000063 1 U fxxz 1112 50 0.140571 -0.366707 1 U fxzz 53 0.366701 0.140572 1 U fyzz 1113 1114 Vector 54 Occ=0.000000D+00 E=-1.844034D-01 1115 MO Center= 6.8D-10, 4.0D-09, -1.9D-08, r^2= 1.4D+00 1116 Bfn. Coefficient Function Bfn. Coefficient Function 1117 ---- ------------------- ------------ ---- ------------------- ------------ 1118 53 1.108016 0.109150 1 U fyzz 50 0.109149 -1.108004 1 U fxzz 1119 145 -0.850060 -0.083739 1 U fxyz 18 0.046764 -0.474717 1 U px 1120 19 0.474709 0.046764 1 U py 165 -0.446105 -0.043946 1 U fxyz 1121 148 0.041870 -0.425041 1 U fyyz 143 -0.041869 0.425023 1 U fxxz 1122 146 0.378706 -0.104000 1 U fxzz 149 -0.104001 -0.378700 1 U fyzz 1123 1124 Vector 55 Occ=0.000000D+00 E=-1.476437D-01 1125 MO Center= -2.2D-11, 4.3D-10, 4.9D-10, r^2= 2.7D+00 1126 Bfn. Coefficient Function Bfn. Coefficient Function 1127 ---- ------------------- ------------ ---- ------------------- ------------ 1128 40 -0.001408 0.948271 1 U dxy 136 0.933722 0.046998 1 U dxy 1129 137 0.658328 0.000977 1 U dxz 139 0.000977 -0.656829 1 U dyz 1130 41 0.032629 -0.648207 1 U dxz 43 0.646779 0.032555 1 U dyz 1131 39 -0.474270 -0.000704 1 U dxx 42 0.473999 0.000704 1 U dyy 1132 135 0.023506 -0.466989 1 U dxx 138 -0.023493 0.466736 1 U dyy 1133 1134 Vector 56 Occ=0.000000D+00 E=-1.476437D-01 1135 MO Center= 3.4D-10, -2.7D-10, 5.0D-10, r^2= 2.7D+00 1136 Bfn. Coefficient Function Bfn. Coefficient Function 1137 ---- ------------------- ------------ ---- ------------------- ------------ 1138 136 0.843137 0.433982 1 U dxy 40 0.386800 -0.851136 1 U dxy 1139 41 0.301288 -0.585339 1 U dxz 43 0.584008 0.300600 1 U dyz 1140 137 -0.590874 -0.268522 1 U dxz 139 -0.267932 0.589572 1 U dyz 1141 135 0.217053 -0.421688 1 U dxx 138 -0.216928 0.421447 1 U dyy 1142 39 0.425685 0.193453 1 U dxx 42 -0.425454 -0.193348 1 U dyy 1143 1144 Vector 57 Occ=0.000000D+00 E=-1.434100D-01 1145 MO Center= -3.8D-12, -1.4D-12, 7.5D-08, r^2= 5.2D+00 1146 Bfn. Coefficient Function Bfn. Coefficient Function 1147 ---- ------------------- ------------ ---- ------------------- ------------ 1148 43 0.404559 -1.832588 1 U dyz 41 1.831488 0.404317 1 U dxz 1149 101 -1.039381 -0.229452 1 U s 100 -0.849446 -0.187522 1 U s 1150 37 -0.134479 0.609169 1 U dyz 35 -0.608819 -0.134402 1 U dxz 1151 138 0.393080 0.086775 1 U dyy 135 0.392475 0.086643 1 U dxx 1152 140 0.385693 0.085145 1 U dzz 99 0.379923 0.083871 1 U s 1153 1154 Vector 58 Occ=0.000000D+00 E=-1.434100D-01 1155 MO Center= 3.2D-12, 2.3D-12, 2.2D-08, r^2= 4.6D-01 1156 Bfn. Coefficient Function Bfn. Coefficient Function 1157 ---- ------------------- ------------ ---- ------------------- ------------ 1158 139 0.000001 -1.876712 1 U dyz 137 -1.875585 0.000001 1 U dxz 1159 5 -1.064406 -0.000000 1 U s 4 -0.869898 -0.000000 1 U s 1160 133 -0.000000 0.623836 1 U dyz 131 0.623478 -0.000000 1 U dxz 1161 42 0.402544 0.000001 1 U dyy 39 0.401925 -0.000001 1 U dxx 1162 44 0.394979 0.000000 1 U dzz 3 0.389071 0.000000 1 U s 1163 1164 Vector 59 Occ=0.000000D+00 E=-1.418474D-01 1165 MO Center= -2.1D-13, 1.4D-12, -7.2D-08, r^2= 2.4D+00 1166 Bfn. Coefficient Function Bfn. Coefficient Function 1167 ---- ------------------- ------------ ---- ------------------- ------------ 1168 113 0.197062 -1.519433 1 U pz 163 -0.173601 1.338538 1 U fxxz 1169 168 -0.173598 1.338517 1 U fyyz 170 -0.139178 1.073119 1 U fzzz 1170 116 0.121562 -0.937297 1 U pz 18 -0.081889 0.631397 1 U px 1171 19 0.631389 0.081888 1 U py 68 0.074917 -0.577644 1 U fxyy 1172 65 0.074915 -0.577624 1 U fxxx 71 -0.577617 -0.074914 1 U fyyy 1173 1174 Vector 60 Occ=0.000000D+00 E=-1.418474D-01 1175 MO Center= 2.5D-12, -6.9D-13, -2.4D-08, r^2= 6.6D+00 1176 Bfn. Coefficient Function Bfn. Coefficient Function 1177 ---- ------------------- ------------ ---- ------------------- ------------ 1178 17 1.532159 0.000006 1 U pz 67 -1.349749 -0.000006 1 U fxxz 1179 72 -1.349727 -0.000006 1 U fyyz 74 -1.082107 -0.000005 1 U fzzz 1180 20 0.945147 0.000004 1 U pz 114 0.636685 0.000003 1 U px 1181 115 -0.000003 0.636678 1 U py 164 -0.582482 -0.000002 1 U fxyy 1182 161 -0.582462 -0.000002 1 U fxxx 167 0.000002 -0.582455 1 U fyyy 1183 1184 Vector 61 Occ=0.000000D+00 E=-1.319569D-01 1185 MO Center= 2.4D-14, -1.7D-14, 6.2D-10, r^2= 5.5D+00 1186 Bfn. Coefficient Function Bfn. Coefficient Function 1187 ---- ------------------- ------------ ---- ------------------- ------------ 1188 40 -0.002562 -1.598136 1 U dxy 34 0.001368 0.853591 1 U dxy 1189 39 -0.799084 0.001281 1 U dxx 42 0.799053 -0.001281 1 U dyy 1190 36 -0.426799 0.000684 1 U dyy 33 0.426793 -0.000684 1 U dxx 1191 28 0.000265 0.165254 1 U dxy 22 0.000238 0.148371 1 U dxy 1192 30 -0.082628 0.000132 1 U dyy 27 0.082626 -0.000132 1 U dxx 1193 1194 Vector 62 Occ=0.000000D+00 E=-1.319569D-01 1195 MO Center= -4.0D-14, -2.8D-14, 2.2D-14, r^2= 2.0D-04 1196 Bfn. Coefficient Function Bfn. Coefficient Function 1197 ---- ------------------- ------------ ---- ------------------- ------------ 1198 136 -1.010527 1.238096 1 U dxy 130 0.539739 -0.661287 1 U dxy 1199 135 -0.619060 -0.505273 1 U dxx 138 0.619036 0.505254 1 U dyy 1200 132 -0.330646 -0.269872 1 U dyy 129 0.330642 0.269868 1 U dxx 1201 124 0.104493 -0.128024 1 U dxy 118 0.093817 -0.114945 1 U dxy 1202 126 -0.064013 -0.052247 1 U dyy 123 0.064011 0.052246 1 U dxx 1203 1204 Vector 63 Occ=0.000000D+00 E=-1.239550D-01 1205 MO Center= 1.1D-09, -5.1D-10, 3.5D-09, r^2= 2.9D+00 1206 Bfn. Coefficient Function Bfn. Coefficient Function 1207 ---- ------------------- ------------ ---- ------------------- ------------ 1208 41 0.610438 -0.917690 1 U dxz 43 0.917635 0.610402 1 U dyz 1209 35 -0.441331 0.663466 1 U dxz 37 -0.663373 -0.441269 1 U dyz 1210 137 0.561772 0.335798 1 U dxz 139 0.335775 -0.561733 1 U dyz 1211 136 -0.536973 -0.357189 1 U dxy 131 -0.406140 -0.242769 1 U dxz 1212 133 -0.242741 0.406093 1 U dyz 130 0.322523 0.214539 1 U dxy 1213 1214 Vector 64 Occ=0.000000D+00 E=-1.239550D-01 1215 MO Center= -6.1D-11, 1.2D-09, 1.4D-09, r^2= 1.8D+00 1216 Bfn. Coefficient Function Bfn. Coefficient Function 1217 ---- ------------------- ------------ ---- ------------------- ------------ 1218 137 -1.102173 -0.001883 1 U dxz 139 -0.001883 1.102108 1 U dyz 1219 131 0.796843 0.001361 1 U dxz 133 0.001361 -0.796731 1 U dyz 1220 41 0.032662 -0.653667 1 U dxz 43 0.653623 0.032660 1 U dyz 1221 40 -0.001101 0.644921 1 U dxy 35 -0.023614 0.472577 1 U dxz 1222 37 -0.472522 -0.023611 1 U dyz 34 0.000662 -0.387360 1 U dxy 1223 1224 Vector 65 Occ=0.000000D+00 E=-1.085633D-01 1225 MO Center= 1.0D-13, 8.2D-13, -1.6D-10, r^2= 1.3D-03 1226 Bfn. Coefficient Function Bfn. Coefficient Function 1227 ---- ------------------- ------------ ---- ------------------- ------------ 1228 140 0.298750 2.321621 1 U dzz 100 -0.207079 -1.609231 1 U s 1229 101 -0.092129 -0.715941 1 U s 132 0.088860 0.690538 1 U dyy 1230 129 0.088858 0.690527 1 U dxx 192 0.052206 0.405702 3 O pz 1231 181 -0.052206 -0.405702 2 O pz 138 -0.049163 -0.382051 1 U dyy 1232 135 -0.049161 -0.382032 1 U dxx 99 0.034326 0.266752 1 U s 1233 1234 Vector 66 Occ=0.000000D+00 E=-1.085633D-01 1235 MO Center= 1.8D-13, -8.1D-13, 1.8D-08, r^2= 1.2D+01 1236 Bfn. Coefficient Function Bfn. Coefficient Function 1237 ---- ------------------- ------------ ---- ------------------- ------------ 1238 44 2.340764 0.000000 1 U dzz 4 -1.622499 -0.000000 1 U s 1239 5 -0.721844 -0.000000 1 U s 36 0.696232 -0.000000 1 U dyy 1240 33 0.696220 0.000000 1 U dxx 96 0.409047 -0.000000 3 O pz 1241 85 -0.409047 0.000000 2 O pz 42 -0.385201 0.000000 1 U dyy 1242 39 -0.385182 -0.000000 1 U dxx 3 0.268951 0.000000 1 U s 1243 1244 Vector 67 Occ=0.000000D+00 E=-1.043266D-01 1245 MO Center= 1.7D-14, 1.6D-13, -1.8D-08, r^2= 3.6D+00 1246 Bfn. Coefficient Function Bfn. Coefficient Function 1247 ---- ------------------- ------------ ---- ------------------- ------------ 1248 17 -2.600527 -0.000051 1 U pz 111 2.185335 0.000043 1 U px 1249 112 -0.000042 2.184937 1 U py 161 -1.645491 -0.000032 1 U fxxx 1250 164 -1.645479 -0.000032 1 U fxyy 162 0.000032 -1.645194 1 U fxxy 1251 167 0.000032 -1.645183 1 U fyyy 72 1.581436 0.000031 1 U fyyz 1252 67 1.581424 0.000031 1 U fxxz 74 1.420189 0.000028 1 U fzzz 1253 1254 Vector 68 Occ=0.000000D+00 E=-1.043266D-01 1255 MO Center= -1.5D-13, -1.2D-14, -7.8D-10, r^2= 5.0D+00 1256 Bfn. Coefficient Function Bfn. Coefficient Function 1257 ---- ------------------- ------------ ---- ------------------- ------------ 1258 113 -2.596999 -0.135407 1 U pz 15 -2.182371 -0.113788 1 U px 1259 16 -0.113768 2.181973 1 U py 65 1.643259 0.085679 1 U fxxx 1260 68 1.643247 0.085679 1 U fxyy 66 0.085664 -1.642963 1 U fxxy 1261 71 0.085664 -1.642951 1 U fyyy 168 1.579291 0.082344 1 U fyyz 1262 163 1.579279 0.082344 1 U fxxz 170 1.418262 0.073948 1 U fzzz 1263 1264 Vector 69 Occ=0.000000D+00 E=-9.944347D-02 1265 MO Center= -1.5D-10, -3.8D-10, -5.8D-10, r^2= 1.0D+00 1266 Bfn. Coefficient Function Bfn. Coefficient Function 1267 ---- ------------------- ------------ ---- ------------------- ------------ 1268 112 0.015247 2.682401 1 U py 111 -2.682081 0.015242 1 U px 1269 162 -0.011460 -2.016093 1 U fxxy 167 -0.011459 -2.016079 1 U fyyy 1270 161 2.015846 -0.011456 1 U fxxx 164 2.015833 -0.011456 1 U fxyy 1271 169 -0.009585 -1.686328 1 U fyzz 166 1.686135 -0.009582 1 U fxzz 1272 115 0.006808 1.197763 1 U py 114 -1.197601 0.006805 1 U px 1273 1274 Vector 70 Occ=0.000000D+00 E=-9.944347D-02 1275 MO Center= 1.3D-10, 3.8D-10, -3.9D-09, r^2= 6.4D+00 1276 Bfn. Coefficient Function Bfn. Coefficient Function 1277 ---- ------------------- ------------ ---- ------------------- ------------ 1278 16 2.528144 -0.896658 1 U py 15 -0.896554 -2.527841 1 U px 1279 66 -1.900154 0.673929 1 U fxxy 71 -1.900140 0.673924 1 U fyyy 1280 65 0.673848 1.899920 1 U fxxx 68 0.673844 1.899907 1 U fxyy 1281 73 -1.589352 0.563696 1 U fyzz 70 0.563634 1.589170 1 U fxzz 1282 19 1.128883 -0.400381 1 U py 18 -0.400329 -1.128730 1 U px 1283 1284 Vector 71 Occ=0.000000D+00 E=-7.087346D-02 1285 MO Center= 7.9D-12, 3.5D-11, 2.6D-10, r^2= 2.9D-01 1286 Bfn. Coefficient Function Bfn. Coefficient Function 1287 ---- ------------------- ------------ ---- ------------------- ------------ 1288 100 -4.359262 -19.475545 1 U s 101 -2.388989 -10.673106 1 U s 1289 99 1.586117 7.086175 1 U s 134 1.307049 5.839405 1 U dzz 1290 140 1.267341 5.662003 1 U dzz 138 1.261738 5.636973 1 U dyy 1291 135 1.261737 5.636969 1 U dxx 129 1.229407 5.492528 1 U dxx 1292 132 1.229407 5.492527 1 U dyy 4 2.059407 -0.000000 1 U s 1293 1294 Vector 72 Occ=0.000000D+00 E=-7.087346D-02 1295 MO Center= -8.0D-12, -3.5D-11, 9.5D-09, r^2= 2.4D+01 1296 Bfn. Coefficient Function Bfn. Coefficient Function 1297 ---- ------------------- ------------ ---- ------------------- ------------ 1298 4 19.957455 0.000000 1 U s 5 10.937206 0.000000 1 U s 1299 3 -7.261518 -0.000000 1 U s 38 -5.983897 0.000000 1 U dzz 1300 44 -5.802106 -0.000000 1 U dzz 42 -5.776456 -0.000000 1 U dyy 1301 39 -5.776452 0.000000 1 U dxx 33 -5.628437 -0.000000 1 U dxx 1302 36 -5.628436 0.000000 1 U dyy 100 0.449832 2.009679 1 U s 1303 1304 Vector 73 Occ=0.000000D+00 E=-4.730055D-02 1305 MO Center= -3.5D-13, -8.9D-14, -8.0D-10, r^2= 7.7D-01 1306 Bfn. Coefficient Function Bfn. Coefficient Function 1307 ---- ------------------- ------------ ---- ------------------- ------------ 1308 169 0.000004 -1.569330 1 U fyzz 166 -1.569192 -0.000004 1 U fxzz 1309 180 -0.000004 1.439542 2 O py 191 -0.000004 1.439542 3 O py 1310 179 1.439430 0.000004 2 O px 190 1.439430 0.000004 3 O px 1311 17 -1.172835 -0.000003 1 U pz 67 0.987294 0.000002 1 U fxxz 1312 72 0.987261 0.000003 1 U fyyz 115 0.000002 -0.830459 1 U py 1313 1314 Vector 74 Occ=0.000000D+00 E=-4.730055D-02 1315 MO Center= 3.1D-13, 4.4D-14, 4.2D-09, r^2= 6.2D+00 1316 Bfn. Coefficient Function Bfn. Coefficient Function 1317 ---- ------------------- ------------ ---- ------------------- ------------ 1318 73 0.147824 -1.562352 1 U fyzz 70 1.562214 0.147811 1 U fxzz 1319 84 -0.135598 1.433142 2 O py 95 -0.135598 1.433142 3 O py 1320 83 -1.433030 -0.135588 2 O px 94 -1.433030 -0.135588 3 O px 1321 113 -1.167620 -0.110476 1 U pz 163 0.982905 0.092999 1 U fxxz 1322 168 0.982871 0.092995 1 U fyyz 19 0.078225 -0.826766 1 U py 1323 1324 Vector 75 Occ=0.000000D+00 E=-4.314342D-02 1325 MO Center= -7.2D-11, -3.2D-12, 4.6D-09, r^2= 5.7D+00 1326 Bfn. Coefficient Function Bfn. Coefficient Function 1327 ---- ------------------- ------------ ---- ------------------- ------------ 1328 70 -1.626131 -0.057250 1 U fxzz 73 0.057284 -1.625999 1 U fyzz 1329 83 1.394213 0.049084 2 O px 94 1.394213 0.049084 3 O px 1330 84 -0.049115 1.394096 2 O py 95 -0.049115 1.394096 3 O py 1331 18 -0.769588 -0.027093 1 U px 19 0.027111 -0.769520 1 U py 1332 65 -0.721147 -0.025390 1 U fxxx 68 -0.721143 -0.025390 1 U fxyy 1333 1334 Vector 76 Occ=0.000000D+00 E=-4.314342D-02 1335 MO Center= 6.2D-11, -3.8D-11, 4.7D-10, r^2= 6.7D-01 1336 Bfn. Coefficient Function Bfn. Coefficient Function 1337 ---- ------------------- ------------ ---- ------------------- ------------ 1338 166 1.559900 -0.462916 1 U fxzz 169 -0.462916 -1.559764 1 U fyzz 1339 179 -1.337428 0.396894 2 O px 190 -1.337428 0.396894 3 O px 1340 180 0.396894 1.337307 2 O py 191 0.396894 1.337307 3 O py 1341 114 0.738244 -0.219080 1 U px 115 -0.219080 -0.738173 1 U py 1342 161 0.691775 -0.205292 1 U fxxx 164 0.691771 -0.205291 1 U fxyy 1343 1344 Vector 77 Occ=0.000000D+00 E=-2.388992D-02 1345 MO Center= -1.3D-12, -1.4D-12, -7.4D-16, r^2= 2.9D+00 1346 Bfn. Coefficient Function Bfn. Coefficient Function 1347 ---- ------------------- ------------ ---- ------------------- ------------ 1348 66 -0.765888 1.527304 1 U fxxy 68 1.526845 0.765659 1 U fxyy 1349 165 0.416785 -0.831135 1 U fxyz 65 -0.509254 -0.255372 1 U fxxx 1350 71 0.255143 -0.508795 1 U fyyy 163 0.421773 0.211492 1 U fxxz 1351 168 -0.409359 -0.205291 1 U fyyz 48 -0.317036 -0.158982 1 U fxyy 1352 46 0.158785 -0.316643 1 U fxxy 58 -0.189561 -0.095058 1 U fxyy 1353 1354 Vector 78 Occ=0.000000D+00 E=-2.388992D-02 1355 MO Center= 1.9D-12, 2.6D-13, -7.3D-11, r^2= 3.3D-01 1356 Bfn. Coefficient Function Bfn. Coefficient Function 1357 ---- ------------------- ------------ ---- ------------------- ------------ 1358 162 -0.002728 -1.708576 1 U fxxy 164 1.708063 -0.002728 1 U fxyy 1359 69 -0.001485 -0.929781 1 U fxyz 161 -0.569696 0.000909 1 U fxxx 1360 167 0.000909 0.569183 1 U fyyy 67 -0.471827 0.000743 1 U fxxz 1361 72 0.457950 -0.000742 1 U fyyz 144 -0.354664 0.000566 1 U fxyy 1362 142 0.000566 0.354224 1 U fxxy 154 -0.212060 0.000338 1 U fxyy 1363 1364 Vector 79 Occ=0.000000D+00 E=-2.245069D-02 1365 MO Center= -6.7D-15, -8.4D-15, 3.7D-10, r^2= 3.0D-01 1366 Bfn. Coefficient Function Bfn. Coefficient Function 1367 ---- ------------------- ------------ ---- ------------------- ------------ 1368 168 -2.430388 1.270026 1 U fyyz 163 -2.428146 1.268858 1 U fxxz 1369 116 2.320012 -1.212349 1 U pz 113 1.433613 -0.749151 1 U pz 1370 181 -1.344642 0.702659 2 O pz 192 -1.344642 0.702659 3 O pz 1371 170 -1.146479 0.599106 1 U fzzz 110 -0.450361 0.235341 1 U pz 1372 148 0.429728 -0.224559 1 U fyyz 143 0.429278 -0.224325 1 U fxxz 1373 1374 Vector 80 Occ=0.000000D+00 E=-2.245069D-02 1375 MO Center= 1.2D-13, 1.0D-13, 4.6D-10, r^2= 1.3D+01 1376 Bfn. Coefficient Function Bfn. Coefficient Function 1377 ---- ------------------- ------------ ---- ------------------- ------------ 1378 72 -2.742216 0.000004 1 U fyyz 67 -2.739689 0.000000 1 U fxxz 1379 20 2.617680 -0.000002 1 U pz 17 1.617552 -0.000001 1 U pz 1380 85 -1.517166 0.000001 2 O pz 96 -1.517166 0.000001 3 O pz 1381 74 -1.293577 0.000001 1 U fzzz 14 -0.508144 0.000000 1 U pz 1382 52 0.484863 -0.000001 1 U fyyz 47 0.484357 -0.000000 1 U fxxz 1383 1384 Vector 81 Occ=0.000000D+00 E=-8.795739D-03 1385 MO Center= -4.4D-13, 5.9D-11, -5.5D-10, r^2= 2.8D+00 1386 Bfn. Coefficient Function Bfn. Coefficient Function 1387 ---- ------------------- ------------ ---- ------------------- ------------ 1388 69 0.000055 2.758071 1 U fxyz 72 1.379282 -0.000029 1 U fyyz 1389 67 -1.378784 0.000027 1 U fxxz 49 -0.000016 -0.792632 1 U fxyz 1390 165 -0.700072 -0.005039 1 U fxyz 59 -0.000008 -0.414948 1 U fxyz 1391 52 -0.396407 0.000008 1 U fyyz 47 0.396224 -0.000008 1 U fxxz 1392 168 0.002517 -0.350062 1 U fyyz 163 -0.002521 0.350034 1 U fxxz 1393 1394 Vector 82 Occ=0.000000D+00 E=-8.795739D-03 1395 MO Center= -5.6D-11, -1.9D-11, 1.5D-10, r^2= 3.2D-01 1396 Bfn. Coefficient Function Bfn. Coefficient Function 1397 ---- ------------------- ------------ ---- ------------------- ------------ 1398 165 -2.241403 1.607193 1 U fxyz 168 -0.803739 -1.120902 1 U fyyz 1399 163 0.803451 1.120497 1 U fxxz 145 0.644149 -0.461885 1 U fxyz 1400 69 -0.412055 -0.565983 1 U fxyz 155 0.337216 -0.241800 1 U fxyz 1401 148 0.230995 0.322148 1 U fyyz 143 -0.230889 -0.321999 1 U fxxz 1402 72 -0.283014 0.206041 1 U fyyz 67 0.282990 -0.206027 1 U fxxz 1403 1404 Vector 83 Occ=0.000000D+00 E=-2.387870D-03 1405 MO Center= -2.3D-14, -4.8D-15, -1.8D-19, r^2= 1.8D+00 1406 Bfn. Coefficient Function Bfn. Coefficient Function 1407 ---- ------------------- ------------ ---- ------------------- ------------ 1408 68 0.149520 1.384225 1 U fxyy 66 1.384183 -0.149522 1 U fxxy 1409 164 -0.117129 1.163469 1 U fxyy 162 -1.163431 -0.117118 1 U fxxy 1410 46 -0.477673 0.051599 1 U fxxy 48 -0.051597 -0.477669 1 U fxyy 1411 71 -0.461417 0.049843 1 U fyyy 65 -0.049836 -0.461374 1 U fxxx 1412 142 0.401494 0.040417 1 U fxxy 144 0.040419 -0.401491 1 U fxyy 1413 1414 Vector 84 Occ=0.000000D+00 E=-2.387870D-03 1415 MO Center= -1.9D-14, -7.3D-15, 7.9D-19, r^2= 1.3D+00 1416 Bfn. Coefficient Function Bfn. Coefficient Function 1417 ---- ------------------- ------------ ---- ------------------- ------------ 1418 164 1.391030 -0.058905 1 U fxyy 162 0.058897 1.390989 1 U fxxy 1419 68 -1.132923 0.289592 1 U fxyy 66 0.289575 1.132888 1 U fxxy 1420 142 -0.020325 -0.480022 1 U fxxy 144 -0.480018 0.020327 1 U fxyy 1421 167 -0.019634 -0.463686 1 U fyyy 161 -0.463642 0.019634 1 U fxxx 1422 46 -0.099931 -0.390953 1 U fxxy 48 0.390950 -0.099933 1 U fxyy 1423 1424 Vector 85 Occ=0.000000D+00 E= 3.013500D-03 1425 MO Center= 3.2D-16, 2.0D-14, 1.1D-10, r^2= 4.3D-01 1426 Bfn. Coefficient Function Bfn. Coefficient Function 1427 ---- ------------------- ------------ ---- ------------------- ------------ 1428 113 -6.210401 1.989433 1 U pz 170 2.990215 -0.957882 1 U fzzz 1429 163 2.624812 -0.840829 1 U fxxz 168 2.623624 -0.840449 1 U fyyz 1430 16 -0.634413 -1.980442 1 U py 15 1.980271 -0.634358 1 U px 1431 181 -1.286691 0.412177 2 O pz 192 -1.286690 0.412177 3 O pz 1432 110 1.284414 -0.411448 1 U pz 160 1.167916 -0.374129 1 U fzzz 1433 1434 Vector 86 Occ=0.000000D+00 E= 3.013500D-03 1435 MO Center= 3.2D-14, -2.9D-14, 6.3D-08, r^2= 7.8D+00 1436 Bfn. Coefficient Function Bfn. Coefficient Function 1437 ---- ------------------- ------------ ---- ------------------- ------------ 1438 17 -6.521267 -0.000008 1 U pz 74 3.139892 0.000004 1 U fzzz 1439 67 2.756199 0.000003 1 U fxxz 72 2.754952 0.000003 1 U fyyz 1440 112 0.000003 -2.079575 1 U py 111 -2.079395 -0.000002 1 U px 1441 85 -1.351097 -0.000002 2 O pz 96 -1.351097 -0.000002 3 O pz 1442 14 1.348707 0.000002 1 U pz 64 1.226377 0.000002 1 U fzzz 1443 1444 Vector 87 Occ=0.000000D+00 E= 4.419049D-03 1445 MO Center= 2.3D-13, -1.3D-12, -5.0D-10, r^2= 2.7D+00 1446 Bfn. Coefficient Function Bfn. Coefficient Function 1447 ---- ------------------- ------------ ---- ------------------- ------------ 1448 69 -0.010802 -2.784477 1 U fxyz 72 1.393100 -0.005403 1 U fyyz 1449 67 -1.391376 0.005399 1 U fxxz 49 0.003851 0.992784 1 U fxyz 1450 162 0.002277 0.587170 1 U fxxy 164 -0.586524 0.002276 1 U fxyy 1451 59 0.002248 0.579453 1 U fxyz 52 -0.496606 0.001926 1 U fyyz 1452 47 0.496177 -0.001925 1 U fxxz 57 0.290027 -0.001125 1 U fxxz 1453 1454 Vector 88 Occ=0.000000D+00 E= 4.419049D-03 1455 MO Center= 2.4D-13, 1.3D-12, -1.9D-14, r^2= 3.2D-01 1456 Bfn. Coefficient Function Bfn. Coefficient Function 1457 ---- ------------------- ------------ ---- ------------------- ------------ 1458 165 -2.784489 -0.007335 1 U fxyz 168 -0.003668 1.393106 1 U fyyz 1459 163 0.003666 -1.391382 1 U fxxz 145 0.992788 0.002615 1 U fxyz 1460 66 -0.587172 -0.001546 1 U fxxy 68 -0.001546 0.586527 1 U fxyy 1461 155 0.579455 0.001526 1 U fxyz 148 0.001308 -0.496608 1 U fyyz 1462 143 -0.001307 0.496179 1 U fxxz 153 -0.000763 0.290028 1 U fxxz 1463 1464 Vector 89 Occ=0.000000D+00 E= 1.485182D-02 1465 MO Center= -9.6D-10, -8.4D-10, -5.3D-08, r^2= 9.4D+00 1466 Bfn. Coefficient Function Bfn. Coefficient Function 1467 ---- ------------------- ------------ ---- ------------------- ------------ 1468 44 -3.542460 0.000000 1 U dzz 96 -2.770810 0.000000 3 O pz 1469 85 2.770810 -0.000000 2 O pz 4 2.679299 -0.000000 1 U s 1470 140 -1.819954 -1.607171 1 U dzz 192 -1.423516 -1.257083 3 O pz 1471 181 1.423516 1.257083 2 O pz 100 1.376501 1.215565 1 U s 1472 3 0.918630 0.000000 1 U s 38 0.902331 0.000000 1 U dzz 1473 1474 Vector 90 Occ=0.000000D+00 E= 1.485182D-02 1475 MO Center= 9.6D-10, 8.4D-10, -2.5D-08, r^2= 4.4D+00 1476 Bfn. Coefficient Function Bfn. Coefficient Function 1477 ---- ------------------- ------------ ---- ------------------- ------------ 1478 140 2.655308 2.344858 1 U dzz 192 2.076906 1.834080 3 O pz 1479 181 -2.076906 -1.834080 2 O pz 100 -2.008312 -1.773506 1 U s 1480 44 -2.428010 -0.000000 1 U dzz 96 -1.899120 -0.000000 3 O pz 1481 85 1.899119 0.000000 2 O pz 4 1.836397 0.000000 1 U s 1482 99 -0.688574 -0.608068 1 U s 134 -0.676357 -0.597279 1 U dzz 1483 1484 Vector 91 Occ=0.000000D+00 E= 4.815670D-02 1485 MO Center= -1.0D-14, 1.1D-14, 2.4D-11, r^2= 1.4D-02 1486 Bfn. Coefficient Function Bfn. Coefficient Function 1487 ---- ------------------- ------------ ---- ------------------- ------------ 1488 139 0.000000 -5.145212 1 U dyz 137 -5.144773 0.000000 1 U dxz 1489 191 0.000000 -2.716860 3 O py 180 -0.000000 2.716860 2 O py 1490 190 -2.716626 0.000000 3 O px 179 2.716626 -0.000000 2 O px 1491 4 0.294998 0.000000 1 U s 188 -0.000000 0.193969 3 O py 1492 177 0.000000 -0.193969 2 O py 187 0.193956 -0.000000 3 O px 1493 1494 Vector 92 Occ=0.000000D+00 E= 4.815670D-02 1495 MO Center= -4.0D-14, 9.5D-15, -7.8D-09, r^2= 6.6D+00 1496 Bfn. Coefficient Function Bfn. Coefficient Function 1497 ---- ------------------- ------------ ---- ------------------- ------------ 1498 43 0.669556 5.101460 1 U dyz 41 -5.101025 0.669498 1 U dxz 1499 95 0.353550 2.693757 3 O py 84 -0.353550 -2.693757 2 O py 1500 94 -2.693525 0.353519 3 O px 83 2.693525 -0.353519 2 O px 1501 100 -0.292490 0.038389 1 U s 92 -0.025241 -0.192319 3 O py 1502 81 0.025241 0.192319 2 O py 91 0.192307 -0.025240 3 O px 1503 1504 Vector 93 Occ=0.000000D+00 E= 4.977138D-02 1505 MO Center= 3.3D-12, -7.8D-12, -7.6D-09, r^2= 6.3D+00 1506 Bfn. Coefficient Function Bfn. Coefficient Function 1507 ---- ------------------- ------------ ---- ------------------- ------------ 1508 41 -1.128480 4.928833 1 U dxz 43 -4.928584 -1.128423 1 U dyz 1509 94 -0.593521 2.592306 3 O px 83 0.593521 -2.592306 2 O px 1510 95 -2.592177 -0.593491 3 O py 84 2.592177 0.593491 2 O py 1511 137 0.991461 0.177207 1 U dxz 139 0.177033 -0.990481 1 U dyz 1512 190 0.521457 0.093202 3 O px 179 -0.521457 -0.093202 2 O px 1513 1514 Vector 94 Occ=0.000000D+00 E= 4.977138D-02 1515 MO Center= -4.3D-13, 8.4D-12, -3.0D-10, r^2= 2.5D-01 1516 Bfn. Coefficient Function Bfn. Coefficient Function 1517 ---- ------------------- ------------ ---- ------------------- ------------ 1518 137 -5.056361 -0.008332 1 U dxz 139 -0.008332 5.056106 1 U dyz 1519 190 -2.659379 -0.004382 3 O px 179 2.659379 0.004382 2 O px 1520 191 -0.004382 2.659247 3 O py 180 0.004382 -2.659246 2 O py 1521 41 -0.050195 1.005921 1 U dxz 43 -1.004927 -0.050144 1 U dyz 1522 94 -0.026400 0.529063 3 O px 83 0.026400 -0.529063 2 O px 1523 1524 Vector 95 Occ=0.000000D+00 E= 1.418041D-01 1525 MO Center= -5.6D-12, -1.4D-12, -1.4D-09, r^2= 1.6D+01 1526 Bfn. Coefficient Function Bfn. Coefficient Function 1527 ---- ------------------- ------------ ---- ------------------- ------------ 1528 4 -54.788046 0.000000 1 U s 3 15.655838 -0.000000 1 U s 1529 36 14.543818 0.000000 1 U dyy 33 14.543788 -0.000000 1 U dxx 1530 38 13.045801 -0.000000 1 U dzz 5 -10.604247 0.000000 1 U s 1531 44 9.700274 0.000000 1 U dzz 39 8.109421 0.000000 1 U dxx 1532 42 8.109405 -0.000000 1 U dyy 27 4.123123 0.000000 1 U dxx 1533 1534 Vector 96 Occ=0.000000D+00 E= 1.418041D-01 1535 MO Center= 4.7D-12, 1.3D-12, 6.8D-11, r^2= 8.3D-02 1536 Bfn. Coefficient Function Bfn. Coefficient Function 1537 ---- ------------------- ------------ ---- ------------------- ------------ 1538 100 -52.660597 -15.119246 1 U s 99 15.047913 4.320367 1 U s 1539 132 13.979073 4.013495 1 U dyy 129 13.979044 4.013487 1 U dxx 1540 134 12.539225 3.600104 1 U dzz 101 -10.192478 -2.926336 1 U s 1541 140 9.323607 2.676877 1 U dzz 135 7.794528 2.237867 1 U dxx 1542 138 7.794512 2.237862 1 U dyy 123 3.963020 1.137812 1 U dxx 1543 1544 Vector 97 Occ=0.000000D+00 E= 1.963590D-01 1545 MO Center= 5.9D-13, -2.4D-14, 6.0D-10, r^2= 5.4D-01 1546 Bfn. Coefficient Function Bfn. Coefficient Function 1547 ---- ------------------- ------------ ---- ------------------- ------------ 1548 111 13.391295 -0.000029 1 U px 112 0.000029 13.390915 1 U py 1549 169 -0.000015 -7.107786 1 U fyzz 166 -7.107742 0.000015 1 U fxzz 1550 161 -6.655085 0.000014 1 U fxxx 164 -6.655057 0.000014 1 U fxyy 1551 162 -0.000015 -6.654913 1 U fxxy 167 -0.000015 -6.654885 1 U fyyy 1552 17 3.437560 -0.000007 1 U pz 156 -2.389929 0.000005 1 U fxzz 1553 1554 Vector 98 Occ=0.000000D+00 E= 1.963590D-01 1555 MO Center= -9.7D-15, -3.4D-14, 6.7D-11, r^2= 4.4D+00 1556 Bfn. Coefficient Function Bfn. Coefficient Function 1557 ---- ------------------- ------------ ---- ------------------- ------------ 1558 15 3.759539 12.852729 1 U px 16 12.852365 -3.759432 1 U py 1559 73 -6.821928 1.995475 1 U fyzz 70 -1.995463 -6.821886 1 U fxzz 1560 65 -1.868382 -6.387434 1 U fxxx 68 -1.868374 -6.387407 1 U fxyy 1561 66 -6.387269 1.868333 1 U fxxy 71 -6.387242 1.868326 1 U fyyy 1562 113 -0.965078 -3.299310 1 U pz 60 -0.670961 -2.293812 1 U fxzz 1563 1564 Vector 99 Occ=0.000000D+00 E= 2.256315D-01 1565 MO Center= 2.9D-12, -6.9D-13, 6.9D-11, r^2= 1.4D-01 1566 Bfn. Coefficient Function Bfn. Coefficient Function 1567 ---- ------------------- ------------ ---- ------------------- ------------ 1568 166 -5.029744 -0.000050 1 U fxzz 169 0.000050 -5.028719 1 U fyzz 1569 17 2.184966 0.000022 1 U pz 179 1.650712 0.000016 2 O px 1570 190 1.650712 0.000016 3 O px 180 -0.000016 1.650426 2 O py 1571 191 -0.000016 1.650426 3 O py 74 -1.188073 -0.000012 1 U fzzz 1572 67 -0.885813 -0.000009 1 U fxxz 72 -0.885807 -0.000009 1 U fyyz 1573 1574 Vector 100 Occ=0.000000D+00 E= 2.256315D-01 1575 MO Center= -2.2D-12, -1.1D-12, 8.5D-09, r^2= 4.3D+00 1576 Bfn. Coefficient Function Bfn. Coefficient Function 1577 ---- ------------------- ------------ ---- ------------------- ------------ 1578 70 -4.545534 -2.153242 1 U fxzz 73 -2.152803 4.544607 1 U fyzz 1579 113 -1.974621 -0.935388 1 U pz 83 1.491799 0.706672 2 O px 1580 94 1.491799 0.706672 3 O px 84 0.706550 -1.491541 2 O py 1581 95 0.706550 -1.491540 3 O py 170 1.073698 0.508616 1 U fzzz 1582 163 0.800537 0.379218 1 U fxxz 168 0.800531 0.379215 1 U fyyz 1583 1584 Vector 101 Occ=0.000000D+00 E= 2.279964D-01 1585 MO Center= 3.2D-10, 1.9D-10, 4.9D-09, r^2= 2.4D+00 1586 Bfn. Coefficient Function Bfn. Coefficient Function 1587 ---- ------------------- ------------ ---- ------------------- ------------ 1588 73 2.236197 -3.805711 1 U fyzz 70 -3.805453 -2.235429 1 U fxzz 1589 166 -4.071249 0.037165 1 U fxzz 169 0.036589 4.071249 1 U fyzz 1590 84 -0.630964 1.073804 2 O py 95 -0.630964 1.073804 3 O py 1591 83 1.073650 0.630684 2 O px 94 1.073650 0.630684 3 O px 1592 180 -0.010317 -1.148724 2 O py 191 -0.010317 -1.148724 3 O py 1593 1594 Vector 102 Occ=0.000000D+00 E= 2.279964D-01 1595 MO Center= -2.7D-10, -2.6D-10, 4.2D-09, r^2= 2.0D+00 1596 Bfn. Coefficient Function Bfn. Coefficient Function 1597 ---- ------------------- ------------ ---- ------------------- ------------ 1598 169 -0.527926 4.382386 1 U fyzz 166 -4.381715 -0.528381 1 U fxzz 1599 70 3.215739 2.497093 1 U fxzz 73 -2.496636 3.216087 1 U fyzz 1600 180 0.148951 -1.236521 2 O py 191 0.148951 -1.236521 3 O py 1601 179 1.236228 0.149081 2 O px 190 1.236228 0.149081 3 O px 1602 84 0.704433 -0.907440 2 O py 95 0.704433 -0.907440 3 O py 1603 1604 Vector 103 Occ=0.000000D+00 E= 2.367145D-01 1605 MO Center= -1.8D-10, -4.3D-12, -6.7D-09, r^2= 8.4D-01 1606 Bfn. Coefficient Function Bfn. Coefficient Function 1607 ---- ------------------- ------------ ---- ------------------- ------------ 1608 130 1.624771 1.744304 1 U dxy 124 -1.017438 -1.092290 1 U dxy 1609 35 1.086393 -1.011943 1 U dxz 37 1.011006 1.085383 1 U dyz 1610 129 0.872884 -0.813065 1 U dxx 132 -0.871421 0.811707 1 U dyy 1611 136 -0.768639 -0.825187 1 U dxy 29 -0.587243 0.547000 1 U dxz 1612 31 -0.546502 -0.586707 1 U dyz 126 0.546336 -0.508896 1 U dyy 1613 1614 Vector 104 Occ=0.000000D+00 E= 2.367145D-01 1615 MO Center= 9.1D-12, -1.8D-10, -3.4D-10, r^2= 2.4D+00 1616 Bfn. Coefficient Function Bfn. Coefficient Function 1617 ---- ------------------- ------------ ---- ------------------- ------------ 1618 34 -0.003861 2.383791 1 U dxy 28 0.002418 -1.492739 1 U dxy 1619 131 1.484679 0.002404 1 U dxz 133 0.002404 -1.483301 1 U dyz 1620 33 -1.192894 -0.001931 1 U dxx 36 1.190898 0.001931 1 U dyy 1621 40 0.001827 -1.127712 1 U dxy 125 -0.802534 -0.001299 1 U dxz 1622 127 -0.001299 0.801803 1 U dyz 30 -0.746631 -0.001209 1 U dyy 1623 1624 Vector 105 Occ=0.000000D+00 E= 2.446861D-01 1625 MO Center= 2.7D-10, 3.0D-10, 5.4D-09, r^2= 7.4D+00 1626 Bfn. Coefficient Function Bfn. Coefficient Function 1627 ---- ------------------- ------------ ---- ------------------- ------------ 1628 4 -19.635460 -0.000000 1 U s 38 10.072028 -0.000000 1 U dzz 1629 3 6.006100 0.000000 1 U s 33 4.935889 0.000002 1 U dxx 1630 36 4.935833 -0.000002 1 U dyy 42 3.415246 0.000001 1 U dyy 1631 39 3.415220 -0.000001 1 U dxx 5 -3.078031 -0.000000 1 U s 1632 30 2.180193 0.000001 1 U dyy 27 2.180156 -0.000001 1 U dxx 1633 1634 Vector 106 Occ=0.000000D+00 E= 2.446861D-01 1635 MO Center= -2.7D-10, -3.0D-10, -1.2D-09, r^2= 3.3D-01 1636 Bfn. Coefficient Function Bfn. Coefficient Function 1637 ---- ------------------- ------------ ---- ------------------- ------------ 1638 100 -13.133740 -14.596443 1 U s 134 6.736964 7.487260 1 U dzz 1639 99 4.017352 4.464764 1 U s 129 3.301512 3.669199 1 U dxx 1640 132 3.301472 3.669159 1 U dyy 138 2.284386 2.538797 1 U dyy 1641 135 2.284367 2.538778 1 U dxx 101 -2.058829 -2.288121 1 U s 1642 126 1.458285 1.620693 1 U dyy 123 1.458259 1.620667 1 U dxx 1643 1644 Vector 107 Occ=0.000000D+00 E= 2.521146D-01 1645 MO Center= -1.9D-11, 5.4D-11, -8.6D-12, r^2= 1.6D-01 1646 Bfn. Coefficient Function Bfn. Coefficient Function 1647 ---- ------------------- ------------ ---- ------------------- ------------ 1648 112 -3.567260 -14.819221 1 U py 111 14.818758 -3.567155 1 U px 1649 162 1.731672 7.193768 1 U fxxy 167 1.731670 7.193756 1 U fyyy 1650 161 -7.193538 1.731620 1 U fxxx 164 -7.193526 1.731618 1 U fxyy 1651 169 1.723339 7.159155 1 U fyzz 166 -7.158892 1.723282 1 U fxzz 1652 109 0.689108 2.862715 1 U py 108 -2.862633 0.689090 1 U px 1653 1654 Vector 108 Occ=0.000000D+00 E= 2.521146D-01 1655 MO Center= 2.0D-11, -5.5D-11, -6.7D-11, r^2= 4.5D+00 1656 Bfn. Coefficient Function Bfn. Coefficient Function 1657 ---- ------------------- ------------ ---- ------------------- ------------ 1658 16 -12.736674 -8.373279 1 U py 15 -8.373024 12.736274 1 U px 1659 66 6.182827 4.064682 1 U fxxy 71 6.182817 4.064676 1 U fyyy 1660 65 4.064555 -6.182628 1 U fxxx 68 4.064549 -6.182618 1 U fxyy 1661 73 6.153079 4.045123 1 U fyzz 70 4.044981 -6.152850 1 U fxzz 1662 13 2.460417 1.617515 1 U py 12 1.617470 -2.460347 1 U px 1663 1664 Vector 109 Occ=0.000000D+00 E= 2.564343D-01 1665 MO Center= 1.4D-10, 9.3D-11, -8.1D-09, r^2= 2.7D+00 1666 Bfn. Coefficient Function Bfn. Coefficient Function 1667 ---- ------------------- ------------ ---- ------------------- ------------ 1668 100 16.331338 10.565616 1 U s 134 -5.233748 -3.385992 1 U dzz 1669 99 -4.714675 -3.050175 1 U s 132 -4.341789 -2.808935 1 U dyy 1670 129 -4.341393 -2.808680 1 U dxx 101 2.463322 1.593655 1 U s 1671 37 -1.559011 2.409772 1 U dyz 35 -2.409071 -1.558558 1 U dxz 1672 135 -2.284504 -1.477968 1 U dxx 138 -2.284320 -1.477849 1 U dyy 1673 1674 Vector 110 Occ=0.000000D+00 E= 2.564343D-01 1675 MO Center= -1.4D-10, -9.3D-11, 2.4D-09, r^2= 1.6D+00 1676 Bfn. Coefficient Function Bfn. Coefficient Function 1677 ---- ------------------- ------------ ---- ------------------- ------------ 1678 4 19.451088 0.000000 1 U s 38 -6.233543 0.000000 1 U dzz 1679 3 -5.615312 -0.000000 1 U s 36 -5.171194 -0.000000 1 U dyy 1680 33 -5.170723 0.000000 1 U dxx 5 2.933886 0.000000 1 U s 1681 133 0.000000 2.870107 1 U dyz 131 2.869273 -0.000001 1 U dxz 1682 39 -2.720909 -0.000000 1 U dxx 42 -2.720691 0.000000 1 U dyy 1683 1684 Vector 111 Occ=0.000000D+00 E= 2.634204D-01 1685 MO Center= -6.2D-13, -1.4D-12, 8.8D-10, r^2= 2.4D-01 1686 Bfn. Coefficient Function Bfn. Coefficient Function 1687 ---- ------------------- ------------ ---- ------------------- ------------ 1688 113 6.324549 13.864763 1 U pz 170 -3.966441 -8.695287 1 U fzzz 1689 163 -2.163593 -4.743059 1 U fxxz 168 -2.163591 -4.743053 1 U fyyz 1690 15 1.270774 2.785808 1 U px 16 2.785553 -1.270657 1 U py 1691 158 -1.075929 -2.358667 1 U fyyz 153 -1.075926 -2.358660 1 U fxxz 1692 110 -0.992617 -2.176029 1 U pz 73 -2.019679 0.921297 1 U fyzz 1693 1694 Vector 112 Occ=0.000000D+00 E= 2.634204D-01 1695 MO Center= 3.1D-12, -1.9D-14, -1.9D-09, r^2= 8.7D+00 1696 Bfn. Coefficient Function Bfn. Coefficient Function 1697 ---- ------------------- ------------ ---- ------------------- ------------ 1698 17 15.239146 -0.000217 1 U pz 74 -9.557231 0.000136 1 U fzzz 1699 67 -5.213228 0.000074 1 U fxxz 72 -5.213222 0.000074 1 U fyyz 1700 111 -3.061959 0.000043 1 U px 112 -0.000044 -3.061678 1 U py 1701 62 -2.592476 0.000037 1 U fyyz 57 -2.592469 0.000037 1 U fxxz 1702 14 -2.391733 0.000034 1 U pz 169 0.000031 2.219885 1 U fyzz 1703 1704 Vector 113 Occ=0.000000D+00 E= 3.107188D-01 1705 MO Center= 5.0D-12, 6.8D-12, -2.3D-09, r^2= 2.3D+00 1706 Bfn. Coefficient Function Bfn. Coefficient Function 1707 ---- ------------------- ------------ ---- ------------------- ------------ 1708 35 -0.791708 -2.541784 1 U dxz 37 2.541599 -0.791651 1 U dyz 1709 29 0.497848 1.598343 1 U dxz 31 -1.598215 0.497808 1 U dyz 1710 130 -1.249143 0.389084 1 U dxy 124 0.875601 -0.272733 1 U dxy 1711 129 0.194535 0.624562 1 U dxx 132 -0.194532 -0.624553 1 U dyy 1712 136 0.558510 -0.173965 1 U dxy 126 0.136363 0.437799 1 U dyy 1713 1714 Vector 114 Occ=0.000000D+00 E= 3.107188D-01 1715 MO Center= 3.0D-13, -8.4D-12, -4.1D-11, r^2= 6.7D-01 1716 Bfn. Coefficient Function Bfn. Coefficient Function 1717 ---- ------------------- ------------ ---- ------------------- ------------ 1718 131 2.662225 0.004765 1 U dxz 133 0.004765 -2.662032 1 U dyz 1719 125 -1.674081 -0.002996 1 U dxz 127 -0.002996 1.673946 1 U dyz 1720 34 0.002345 -1.308334 1 U dxy 28 -0.001644 0.917092 1 U dxy 1721 33 0.654156 0.001169 1 U dxx 36 -0.654147 -0.001169 1 U dyy 1722 40 -0.001049 0.584976 1 U dxy 30 0.458543 0.000819 1 U dyy 1723 1724 Vector 115 Occ=0.000000D+00 E= 3.113520D-01 1725 MO Center= 3.4D-16, 8.2D-15, -1.9D-15, r^2= 4.9D-05 1726 Bfn. Coefficient Function Bfn. Coefficient Function 1727 ---- ------------------- ------------ ---- ------------------- ------------ 1728 130 2.530376 -1.040470 1 U dxy 124 -1.770111 0.727855 1 U dxy 1729 129 0.520269 1.265271 1 U dxx 132 -0.520191 -1.265083 1 U dyy 1730 136 -1.131834 0.465401 1 U dxy 126 0.363936 0.885078 1 U dyy 1731 123 -0.363911 -0.885018 1 U dxx 138 0.232720 0.565966 1 U dyy 1732 135 -0.232676 -0.565859 1 U dxx 118 -0.069754 0.028682 1 U dxy 1733 1734 Vector 116 Occ=0.000000D+00 E= 3.113520D-01 1735 MO Center= -4.0D-14, -7.6D-14, -1.1D-10, r^2= 2.9D+00 1736 Bfn. Coefficient Function Bfn. Coefficient Function 1737 ---- ------------------- ------------ ---- ------------------- ------------ 1738 34 -0.004418 -2.735938 1 U dxy 28 0.003090 1.913911 1 U dxy 1739 33 -1.368059 0.002210 1 U dxx 36 1.367856 -0.002210 1 U dyy 1740 40 0.001976 1.223781 1 U dxy 30 -0.956980 0.001546 1 U dyy 1741 27 0.956914 -0.001546 1 U dxx 42 -0.611944 0.000988 1 U dyy 1742 39 0.611828 -0.000988 1 U dxx 22 0.000122 0.075421 1 U dxy 1743 1744 Vector 117 Occ=0.000000D+00 E= 3.300606D-01 1745 MO Center= 3.0D-16, 1.4D-15, 1.5D-11, r^2= 9.7D-02 1746 Bfn. Coefficient Function Bfn. Coefficient Function 1747 ---- ------------------- ------------ ---- ------------------- ------------ 1748 113 11.926197 -11.634379 1 U pz 163 -7.336953 7.157427 1 U fxxz 1749 168 -7.336941 7.157416 1 U fyyz 170 -3.428347 3.344460 1 U fzzz 1750 110 -2.391416 2.332901 1 U pz 160 -2.363668 2.305833 1 U fzzz 1751 15 1.736573 -1.694081 1 U px 16 -1.694071 -1.736562 1 U py 1752 158 -1.425052 1.390183 1 U fyyz 153 -1.425038 1.390169 1 U fxxz 1753 1754 Vector 118 Occ=0.000000D+00 E= 3.300606D-01 1755 MO Center= -6.7D-15, -3.4D-14, -7.9D-09, r^2= 7.7D+00 1756 Bfn. Coefficient Function Bfn. Coefficient Function 1757 ---- ------------------- ------------ ---- ------------------- ------------ 1758 17 -16.661121 0.000013 1 U pz 67 10.249861 -0.000008 1 U fxxz 1759 72 10.249844 -0.000008 1 U fyyz 74 4.789465 -0.000004 1 U fzzz 1760 14 3.340852 -0.000003 1 U pz 64 3.302089 -0.000003 1 U fzzz 1761 111 2.426025 -0.000002 1 U px 112 0.000002 2.426010 1 U py 1762 62 1.990824 -0.000002 1 U fyyz 57 1.990805 -0.000001 1 U fxxz 1763 1764 Vector 119 Occ=0.000000D+00 E= 5.425566D-01 1765 MO Center= -7.4D-13, -1.2D-13, -2.4D-09, r^2= 6.3D+00 1766 Bfn. Coefficient Function Bfn. Coefficient Function 1767 ---- ------------------- ------------ ---- ------------------- ------------ 1768 4 -45.847468 -0.000000 1 U s 3 15.742537 0.000000 1 U s 1769 36 13.461367 -0.000000 1 U dyy 33 13.461354 0.000000 1 U dxx 1770 38 11.780441 0.000000 1 U dzz 44 6.248640 -0.000000 1 U dzz 1771 5 -5.355609 -0.000000 1 U s 39 4.974116 -0.000000 1 U dxx 1772 42 4.974111 0.000000 1 U dyy 32 3.665453 0.000000 1 U dzz 1773 1774 Vector 120 Occ=0.000000D+00 E= 5.425566D-01 1775 MO Center= 2.3D-14, 1.8D-14, -5.6D-11, r^2= 7.3D-02 1776 Bfn. Coefficient Function Bfn. Coefficient Function 1777 ---- ------------------- ------------ ---- ------------------- ------------ 1778 100 35.764153 28.686506 1 U s 99 -12.280253 -9.850018 1 U s 1779 132 -10.500784 -8.422702 1 U dyy 129 -10.500775 -8.422695 1 U dxx 1780 134 -9.189548 -7.370956 1 U dzz 140 -4.874366 -3.909739 1 U dzz 1781 101 4.177740 3.350975 1 U s 135 -3.880150 -3.112277 1 U dxx 1782 138 -3.880146 -3.112273 1 U dyy 128 -2.859304 -2.293454 1 U dzz 1783 1784 Vector 121 Occ=0.000000D+00 E= 5.993336D-01 1785 MO Center= -1.1D-12, -8.0D-12, -1.8D-11, r^2= 4.0D-01 1786 Bfn. Coefficient Function Bfn. Coefficient Function 1787 ---- ------------------- ------------ ---- ------------------- ------------ 1788 152 1.653627 1.391644 1 U fxxy 154 -1.391620 1.653599 1 U fxyy 1789 59 1.378819 1.160384 1 U fxyz 164 0.810878 -0.963529 1 U fxyy 1790 162 -0.963495 -0.810850 1 U fxxy 69 -0.816920 -0.687502 1 U fxyz 1791 57 0.580356 -0.689616 1 U fxxz 62 -0.579992 0.689185 1 U fyyz 1792 142 -0.680208 -0.572444 1 U fxxy 144 0.572440 -0.680205 1 U fxyy 1793 1794 Vector 122 Occ=0.000000D+00 E= 5.993336D-01 1795 MO Center= -7.8D-12, 1.9D-12, -6.0D-13, r^2= 1.4D+00 1796 Bfn. Coefficient Function Bfn. Coefficient Function 1797 ---- ------------------- ------------ ---- ------------------- ------------ 1798 56 -0.221916 -2.149862 1 U fxxy 58 -2.149826 0.221911 1 U fxyy 1799 155 0.185045 1.792593 1 U fxyz 68 1.252674 -0.129306 1 U fxyy 1800 66 0.129301 1.252630 1 U fxxy 165 -0.109635 -1.062072 1 U fxyz 1801 153 -0.896559 0.092542 1 U fxxz 158 0.895999 -0.092483 1 U fyyz 1802 46 0.091284 0.884331 1 U fxxy 48 0.884327 -0.091283 1 U fxyy 1803 1804 Vector 123 Occ=0.000000D+00 E= 6.025266D-01 1805 MO Center= 3.2D-12, -1.5D-13, -1.3D-11, r^2= 1.8D-01 1806 Bfn. Coefficient Function Bfn. Coefficient Function 1807 ---- ------------------- ------------ ---- ------------------- ------------ 1808 155 0.038249 3.811542 1 U fxyz 165 -0.022586 -2.250730 1 U fxyz 1809 158 -1.905843 0.019126 1 U fyyz 153 1.905719 -0.019111 1 U fxxz 1810 145 -0.016394 -1.633656 1 U fxyz 59 0.039271 1.131225 1 U fxyz 1811 163 -1.125494 0.011305 1 U fxxz 168 1.125248 -0.011274 1 U fyyz 1812 143 -0.816852 0.008196 1 U fxxz 148 0.816813 -0.008193 1 U fyyz 1813 1814 Vector 124 Occ=0.000000D+00 E= 6.025266D-01 1815 MO Center= -3.2D-12, 1.2D-14, -7.6D-11, r^2= 1.6D+00 1816 Bfn. Coefficient Function Bfn. Coefficient Function 1817 ---- ------------------- ------------ ---- ------------------- ------------ 1818 59 0.054763 3.811340 1 U fxyz 69 -0.032338 -2.250611 1 U fxyz 1819 62 1.905742 -0.027381 1 U fyyz 57 -1.905618 0.027393 1 U fxxz 1820 49 -0.023472 -1.633569 1 U fxyz 155 0.011658 -1.131847 1 U fxyz 1821 67 1.125434 -0.016160 1 U fxxz 72 -1.125188 0.016185 1 U fyyz 1822 47 0.816809 -0.011737 1 U fxxz 52 -0.816769 0.011739 1 U fyyz 1823 1824 Vector 125 Occ=0.000000D+00 E= 6.431932D-01 1825 MO Center= -1.6D-11, 5.5D-13, -1.3D-11, r^2= 5.5D-01 1826 Bfn. Coefficient Function Bfn. Coefficient Function 1827 ---- ------------------- ------------ ---- ------------------- ------------ 1828 155 -0.352110 -3.091389 1 U fxyz 165 0.203055 1.782744 1 U fxyz 1829 59 -0.128980 1.636658 1 U fxyz 153 1.545706 -0.176056 1 U fxxz 1830 158 -1.545682 0.176053 1 U fyyz 145 0.170849 1.499990 1 U fxyz 1831 56 -0.110883 -0.973261 1 U fxxy 58 -0.973230 0.110823 1 U fxyy 1832 69 0.074380 -0.943829 1 U fxyz 168 0.891398 -0.101530 1 U fyyz 1833 1834 Vector 126 Occ=0.000000D+00 E= 6.431932D-01 1835 MO Center= 1.3D-11, -9.3D-12, -4.7D-11, r^2= 1.1D+00 1836 Bfn. Coefficient Function Bfn. Coefficient Function 1837 ---- ------------------- ------------ ---- ------------------- ------------ 1838 59 -0.679908 -3.036181 1 U fxyz 69 0.392089 1.750906 1 U fxyz 1839 155 -0.657956 -1.504120 1 U fxyz 57 -1.518101 0.339957 1 U fxxz 1840 62 1.518077 -0.339951 1 U fyyz 49 0.329902 1.473202 1 U fxyz 1841 152 0.214029 0.955888 1 U fxxy 154 -0.955840 0.214075 1 U fxyy 1842 165 0.379430 0.867397 1 U fxyz 72 -0.875479 0.196051 1 U fyyz 1843 1844 Vector 127 Occ=0.000000D+00 E= 6.458546D-01 1845 MO Center= -2.3D-17, 1.2D-16, 2.2D-21, r^2= 6.7D-03 1846 Bfn. Coefficient Function Bfn. Coefficient Function 1847 ---- ------------------- ------------ ---- ------------------- ------------ 1848 152 -1.859095 1.547156 1 U fxxy 154 1.547112 1.859047 1 U fxyy 1849 164 -0.878525 -1.055656 1 U fxyy 162 1.055548 -0.878437 1 U fxxy 1850 142 0.889825 -0.740521 1 U fxxy 144 -0.740519 -0.889826 1 U fxyy 1851 151 -0.515731 -0.619715 1 U fxxx 157 0.619666 -0.515692 1 U fyyy 1852 167 -0.351921 0.292872 1 U fyyy 161 0.292782 0.351814 1 U fxxx 1853 1854 Vector 128 Occ=0.000000D+00 E= 6.458546D-01 1855 MO Center= -4.0D-15, -4.2D-15, -6.9D-20, r^2= 1.6D+00 1856 Bfn. Coefficient Function Bfn. Coefficient Function 1857 ---- ------------------- ------------ ---- ------------------- ------------ 1858 56 -0.324082 2.396852 1 U fxxy 58 -2.396788 -0.324070 1 U fxyy 1859 68 1.361011 0.184023 1 U fxyy 66 0.184006 -1.360873 1 U fxxy 1860 46 0.155116 -1.147213 1 U fxxy 48 1.147213 0.155115 1 U fxyy 1861 55 0.798971 0.108029 1 U fxxx 61 0.108022 -0.798909 1 U fyyy 1862 71 -0.061348 0.453717 1 U fyyy 65 -0.453578 -0.061328 1 U fxxx 1863 1864 Vector 129 Occ=0.000000D+00 E= 7.275882D-01 1865 MO Center= -2.8D-12, -1.2D-13, 1.4D-08, r^2= 5.7D+00 1866 Bfn. Coefficient Function Bfn. Coefficient Function 1867 ---- ------------------- ------------ ---- ------------------- ------------ 1868 4 -24.583920 -0.000000 1 U s 3 12.421394 0.000000 1 U s 1869 38 8.896853 0.000000 1 U dzz 33 7.921719 0.000000 1 U dxx 1870 36 7.921715 -0.000000 1 U dyy 5 -2.860270 -0.000000 1 U s 1871 42 2.836656 0.000000 1 U dyy 39 2.836655 -0.000000 1 U dxx 1872 32 -2.573383 -0.000000 1 U dzz 2 -1.581991 -0.000000 1 U s 1873 1874 Vector 130 Occ=0.000000D+00 E= 7.275882D-01 1875 MO Center= -8.6D-15, -2.0D-14, -1.2D-10, r^2= 1.4D-02 1876 Bfn. Coefficient Function Bfn. Coefficient Function 1877 ---- ------------------- ------------ ---- ------------------- ------------ 1878 100 10.249450 22.345422 1 U s 99 -5.178689 -11.290360 1 U s 1879 134 -3.709248 -8.086746 1 U dzz 129 -3.302698 -7.200404 1 U dxx 1880 132 -3.302696 -7.200400 1 U dyy 101 1.192495 2.599827 1 U s 1881 138 -1.182650 -2.578364 1 U dyy 135 -1.182649 -2.578362 1 U dxx 1882 128 1.072887 2.339063 1 U dzz 98 0.659559 1.437942 1 U s 1883 1884 Vector 131 Occ=0.000000D+00 E= 7.711768D-01 1885 MO Center= 3.5D-13, 1.5D-14, -1.1D-09, r^2= 1.6D-01 1886 Bfn. Coefficient Function Bfn. Coefficient Function 1887 ---- ------------------- ------------ ---- ------------------- ------------ 1888 111 -5.670250 0.000034 1 U px 112 -0.000034 -5.670211 1 U py 1889 156 4.541230 -0.000027 1 U fxzz 159 0.000028 4.540738 1 U fyzz 1890 164 2.428774 -0.000015 1 U fxyy 161 2.428754 -0.000015 1 U fxxx 1891 167 0.000015 2.428747 1 U fyyy 162 0.000015 2.428727 1 U fxxy 1892 17 -1.858421 0.000011 1 U pz 64 1.161469 -0.000007 1 U fzzz 1893 1894 Vector 132 Occ=0.000000D+00 E= 7.711768D-01 1895 MO Center= -3.7D-13, 1.2D-14, 2.7D-10, r^2= 2.0D+00 1896 Bfn. Coefficient Function Bfn. Coefficient Function 1897 ---- ------------------- ------------ ---- ------------------- ------------ 1898 15 5.667147 -0.187550 1 U px 16 -0.187549 -5.667108 1 U py 1899 60 -4.538745 0.150207 1 U fxzz 63 0.150190 4.538253 1 U fyzz 1900 68 -2.427445 0.080335 1 U fxyy 65 -2.427425 0.080334 1 U fxxx 1901 71 0.080334 2.427418 1 U fyyy 66 0.080333 2.427398 1 U fxxy 1902 113 -1.857404 0.061470 1 U pz 160 1.160833 -0.038417 1 U fzzz 1903 1904 Vector 133 Occ=0.000000D+00 E= 7.932427D-01 1905 MO Center= 4.5D-14, 1.0D-13, -2.3D-13, r^2= 3.7D-02 1906 Bfn. Coefficient Function Bfn. Coefficient Function 1907 ---- ------------------- ------------ ---- ------------------- ------------ 1908 159 2.991022 2.010552 1 U fyzz 156 -2.010255 2.990565 1 U fxzz 1909 169 -1.613869 -1.084842 1 U fyzz 166 1.084727 -1.613709 1 U fxzz 1910 149 -0.909825 -0.611581 1 U fyzz 146 0.611499 -0.909700 1 U fxzz 1911 180 0.618447 0.415718 2 O py 191 0.618447 0.415718 3 O py 1912 179 -0.415661 0.618360 2 O px 190 -0.415661 0.618360 3 O px 1913 1914 Vector 134 Occ=0.000000D+00 E= 7.932427D-01 1915 MO Center= 1.2D-13, 1.2D-14, 1.8D-10, r^2= 1.9D+00 1916 Bfn. Coefficient Function Bfn. Coefficient Function 1917 ---- ------------------- ------------ ---- ------------------- ------------ 1918 63 0.152251 -3.600743 1 U fyzz 60 -3.600199 -0.152219 1 U fxzz 1919 73 -0.082145 1.942861 1 U fyzz 70 1.942663 0.082143 1 U fxzz 1920 53 -0.046312 1.095294 1 U fyzz 50 1.095144 0.046304 1 U fxzz 1921 84 0.031480 -0.744518 2 O py 95 0.031480 -0.744518 3 O py 1922 83 -0.744414 -0.031475 2 O px 94 -0.744414 -0.031475 3 O px 1923 1924 Vector 135 Occ=0.000000D+00 E= 8.173088D-01 1925 MO Center= 5.0D-12, 2.6D-13, -8.3D-09, r^2= 3.1D+00 1926 Bfn. Coefficient Function Bfn. Coefficient Function 1927 ---- ------------------- ------------ ---- ------------------- ------------ 1928 17 -21.411212 0.000030 1 U pz 111 -17.013658 0.000024 1 U px 1929 112 -0.000024 -17.013445 1 U py 67 8.614010 -0.000012 1 U fxxz 1930 72 8.613984 -0.000012 1 U fyyz 74 8.312190 -0.000012 1 U fzzz 1931 166 8.275583 -0.000011 1 U fxzz 169 0.000012 8.275385 1 U fyzz 1932 161 7.216545 -0.000010 1 U fxxx 164 7.216514 -0.000010 1 U fxyy 1933 1934 Vector 136 Occ=0.000000D+00 E= 8.173088D-01 1935 MO Center= -2.3D-12, 1.4D-12, 1.3D-11, r^2= 1.4D+00 1936 Bfn. Coefficient Function Bfn. Coefficient Function 1937 ---- ------------------- ------------ ---- ------------------- ------------ 1938 113 18.455258 -10.855572 1 U pz 15 -14.664814 8.625994 1 U px 1939 16 8.625886 14.664631 1 U py 163 -7.424791 4.367338 1 U fxxz 1940 168 -7.424769 4.367325 1 U fyyz 170 -7.164640 4.214314 1 U fzzz 1941 70 7.133086 -4.195754 1 U fxzz 73 -4.195654 -7.132915 1 U fyzz 1942 65 6.220255 -3.658818 1 U fxxx 68 6.220229 -3.658802 1 U fxyy 1943 1944 Vector 137 Occ=0.000000D+00 E= 9.385000D-01 1945 MO Center= -2.6D-11, -1.8D-12, 7.8D-09, r^2= 3.4D+00 1946 Bfn. Coefficient Function Bfn. Coefficient Function 1947 ---- ------------------- ------------ ---- ------------------- ------------ 1948 111 19.132616 -0.000059 1 U px 112 0.000061 19.132064 1 U py 1949 17 -13.620064 0.000043 1 U pz 166 -8.827636 0.000027 1 U fxzz 1950 169 -0.000028 -8.827445 1 U fyzz 164 -7.987909 0.000025 1 U fxyy 1951 161 -7.987903 0.000025 1 U fxxx 167 -0.000025 -7.987674 1 U fyyy 1952 162 -0.000025 -7.987667 1 U fxxy 64 7.031280 -0.000022 1 U fzzz 1953 1954 Vector 138 Occ=0.000000D+00 E= 9.385000D-01 1955 MO Center= 2.4D-11, 9.2D-12, 4.0D-11, r^2= 1.4D+00 1956 Bfn. Coefficient Function Bfn. Coefficient Function 1957 ---- ------------------- ------------ ---- ------------------- ------------ 1958 15 -17.809564 -6.991166 1 U px 16 -6.990966 17.809050 1 U py 1959 113 -12.678214 -4.976849 1 U pz 70 8.217190 3.225668 1 U fxzz 1960 73 3.225599 -8.217013 1 U fyzz 68 7.435532 2.918827 1 U fxyy 1961 65 7.435526 2.918825 1 U fxxx 71 2.918742 -7.435313 1 U fyyy 1962 66 2.918740 -7.435307 1 U fxxy 160 6.545055 2.569270 1 U fzzz 1963 1964 Vector 139 Occ=0.000000D+00 E= 9.953794D-01 1965 MO Center= -1.3D-12, -9.2D-14, 3.0D-10, r^2= 2.8D+00 1966 Bfn. Coefficient Function Bfn. Coefficient Function 1967 ---- ------------------- ------------ ---- ------------------- ------------ 1968 16 2.349223 28.453781 1 U py 15 28.453453 -2.349197 1 U px 1969 73 -1.065421 -12.904374 1 U fyzz 70 -12.904213 1.065408 1 U fxzz 1970 66 -0.975079 -11.810148 1 U fxxy 71 -0.975078 -11.810141 1 U fyyy 1971 65 -11.810007 0.975067 1 U fxxx 68 -11.810000 0.975067 1 U fxyy 1972 61 -0.579008 -7.012945 1 U fyyy 56 -0.579007 -7.012931 1 U fxxy 1973 1974 Vector 140 Occ=0.000000D+00 E= 9.953794D-01 1975 MO Center= -6.2D-14, -7.0D-14, 7.1D-14, r^2= 5.2D-04 1976 Bfn. Coefficient Function Bfn. Coefficient Function 1977 ---- ------------------- ------------ ---- ------------------- ------------ 1978 112 -25.186846 -13.444675 1 U py 111 13.444521 -25.186556 1 U px 1979 169 11.422752 6.097436 1 U fyzz 166 -6.097361 11.422610 1 U fxzz 1980 162 10.454160 5.580404 1 U fxxy 167 10.454154 5.580401 1 U fyyy 1981 161 -5.580338 10.454035 1 U fxxx 164 -5.580335 10.454029 1 U fxyy 1982 157 6.207750 3.313681 1 U fyyy 152 6.207738 3.313675 1 U fxxy 1983 1984 Vector 141 Occ=0.000000D+00 E= 1.030717D+00 1985 MO Center= -8.2D-12, -1.3D-11, 1.2D-10, r^2= 1.4D-01 1986 Bfn. Coefficient Function Bfn. Coefficient Function 1987 ---- ------------------- ------------ ---- ------------------- ------------ 1988 113 15.830047 25.215132 1 U pz 170 -7.553299 -12.031388 1 U fzzz 1989 163 -6.166525 -9.822443 1 U fxxz 168 -6.166521 -9.822437 1 U fyyz 1990 158 -4.441155 -7.074161 1 U fyyz 153 -4.441148 -7.074151 1 U fxxz 1991 16 5.384511 -3.380394 1 U py 15 3.380057 5.383977 1 U px 1992 172 -1.889298 -3.009397 2 O s 183 1.889298 3.009397 3 O s 1993 1994 Vector 142 Occ=0.000000D+00 E= 1.030717D+00 1995 MO Center= 7.8D-12, 1.3D-11, 5.7D-08, r^2= 6.0D+00 1996 Bfn. Coefficient Function Bfn. Coefficient Function 1997 ---- ------------------- ------------ ---- ------------------- ------------ 1998 17 29.772357 0.000055 1 U pz 74 -14.205866 -0.000026 1 U fzzz 1999 67 -11.597690 -0.000021 1 U fxxz 72 -11.597683 -0.000021 1 U fyyz 2000 62 -8.352701 -0.000015 1 U fyyz 57 -8.352688 -0.000015 1 U fxxz 2001 112 0.000012 -6.357675 1 U py 111 -6.357043 -0.000011 1 U px 2002 76 -3.553296 -0.000007 2 O s 87 3.553296 0.000007 3 O s 2003 2004 Vector 143 Occ=0.000000D+00 E= 1.068539D+00 2005 MO Center= 3.0D-14, -2.6D-14, 3.5D-11, r^2= 6.2D-02 2006 Bfn. Coefficient Function Bfn. Coefficient Function 2007 ---- ------------------- ------------ ---- ------------------- ------------ 2008 100 20.592880 -18.003909 1 U s 99 -7.950707 6.951131 1 U s 2009 134 -5.762462 5.037996 1 U dzz 129 -5.667538 4.955006 1 U dxx 2010 132 -5.667536 4.955004 1 U dyy 140 -2.595304 2.269018 1 U dzz 2011 138 -2.195829 1.919766 1 U dyy 135 -2.195829 1.919765 1 U dxx 2012 101 2.058865 -1.800021 1 U s 128 -1.132225 0.989880 1 U dzz 2013 2014 Vector 144 Occ=0.000000D+00 E= 1.068539D+00 2015 MO Center= 4.6D-12, 3.9D-13, -6.7D-08, r^2= 6.2D+00 2016 Bfn. Coefficient Function Bfn. Coefficient Function 2017 ---- ------------------- ------------ ---- ------------------- ------------ 2018 4 27.353381 -0.000000 1 U s 3 -10.560869 0.000000 1 U s 2019 38 -7.654239 0.000000 1 U dzz 33 -7.528152 -0.000000 1 U dxx 2020 36 -7.528149 0.000000 1 U dyy 44 -3.447324 -0.000000 1 U dzz 2021 42 -2.916705 -0.000000 1 U dyy 39 -2.916704 0.000000 1 U dxx 2022 5 2.734776 -0.000000 1 U s 32 -1.503927 -0.000000 1 U dzz 2023 2024 Vector 145 Occ=0.000000D+00 E= 1.138268D+00 2025 MO Center= -1.6D-14, 4.7D-14, 2.8D-08, r^2= 2.5D+00 2026 Bfn. Coefficient Function Bfn. Coefficient Function 2027 ---- ------------------- ------------ ---- ------------------- ------------ 2028 100 -1.237167 3.761670 1 U s 43 -1.741403 -0.572726 1 U dyz 2029 41 0.572633 -1.741121 1 U dxz 99 0.486644 -1.479667 1 U s 2030 132 0.341627 -1.038735 1 U dyy 129 0.341627 -1.038734 1 U dxx 2031 134 0.340039 -1.033906 1 U dzz 95 -0.975249 -0.320747 3 O py 2032 84 0.975249 0.320747 2 O py 94 0.320696 -0.975091 3 O px 2033 2034 Vector 146 Occ=0.000000D+00 E= 1.138268D+00 2035 MO Center= 6.0D-14, 2.3D-14, 1.6D-11, r^2= 1.4D-01 2036 Bfn. Coefficient Function Bfn. Coefficient Function 2037 ---- ------------------- ------------ ---- ------------------- ------------ 2038 4 -3.959892 -0.000000 1 U s 139 0.000000 -1.833166 1 U dyz 2039 137 -1.832869 0.000000 1 U dxz 3 1.557638 0.000000 1 U s 2040 36 1.093471 0.000000 1 U dyy 33 1.093470 -0.000000 1 U dxx 2041 38 1.088388 0.000000 1 U dzz 191 0.000000 -1.026640 3 O py 2042 180 -0.000000 1.026640 2 O py 190 -1.026474 0.000000 3 O px 2043 2044 Vector 147 Occ=0.000000D+00 E= 1.148052D+00 2045 MO Center= -1.7D-13, 9.3D-13, 2.6D-08, r^2= 2.5D+00 2046 Bfn. Coefficient Function Bfn. Coefficient Function 2047 ---- ------------------- ------------ ---- ------------------- ------------ 2048 41 -0.229609 1.821056 1 U dxz 43 -1.820777 -0.229573 1 U dyz 2049 94 -0.128071 1.015750 3 O px 83 0.128071 -1.015750 2 O px 2050 95 -1.015596 -0.128052 3 O py 84 1.015596 0.128052 2 O py 2051 80 -0.113502 0.900198 2 O px 91 0.113502 -0.900198 3 O px 2052 81 -0.900061 -0.113484 2 O py 92 0.900061 0.113484 3 O py 2053 2054 Vector 148 Occ=0.000000D+00 E= 1.148052D+00 2055 MO Center= 4.6D-14, -9.0D-13, 2.9D-10, r^2= 2.8D-02 2056 Bfn. Coefficient Function Bfn. Coefficient Function 2057 ---- ------------------- ------------ ---- ------------------- ------------ 2058 137 -1.835471 -0.003029 1 U dxz 139 -0.003029 1.835191 1 U dyz 2059 190 -1.023791 -0.001690 3 O px 179 1.023791 0.001690 2 O px 2060 191 -0.001690 1.023636 3 O py 180 0.001690 -1.023636 2 O py 2061 176 -0.907324 -0.001498 2 O px 187 0.907324 0.001498 3 O px 2062 177 -0.001498 0.907186 2 O py 188 0.001498 -0.907186 3 O py 2063 2064 Vector 149 Occ=0.000000D+00 E= 1.226367D+00 2065 MO Center= -3.1D-12, 3.4D-11, -4.2D-10, r^2= 2.9D-02 2066 Bfn. Coefficient Function Bfn. Coefficient Function 2067 ---- ------------------- ------------ ---- ------------------- ------------ 2068 112 0.000019 -2.474355 1 U py 111 -2.473625 -0.000020 1 U px 2069 169 0.000014 -1.776347 1 U fyzz 166 -1.776228 -0.000014 1 U fxzz 2070 167 -0.000009 1.185578 1 U fyyy 162 -0.000009 1.185578 1 U fxxy 2071 164 1.185254 0.000009 1 U fxyy 161 1.185254 0.000009 1 U fxxx 2072 188 -0.000008 1.039902 3 O py 177 -0.000008 1.039902 2 O py 2073 2074 Vector 150 Occ=0.000000D+00 E= 1.226367D+00 2075 MO Center= 3.1D-12, -3.4D-11, -2.9D-08, r^2= 2.3D+00 2076 Bfn. Coefficient Function Bfn. Coefficient Function 2077 ---- ------------------- ------------ ---- ------------------- ------------ 2078 16 2.464335 0.222456 1 U py 15 -0.222389 2.463608 1 U px 2079 73 1.769154 0.159701 1 U fyzz 70 -0.159690 1.769035 1 U fxzz 2080 71 -1.180777 -0.106589 1 U fyyy 66 -1.180777 -0.106589 1 U fxxy 2081 68 0.106559 -1.180455 1 U fxyy 65 0.106559 -1.180454 1 U fxxx 2082 92 -1.035691 -0.093492 3 O py 81 -1.035691 -0.093492 2 O py 2083 2084 Vector 151 Occ=0.000000D+00 E= 1.240159D+00 2085 MO Center= 3.6D-12, 4.6D-14, -1.4D-08, r^2= 1.2D+00 2086 Bfn. Coefficient Function Bfn. Coefficient Function 2087 ---- ------------------- ------------ ---- ------------------- ------------ 2088 15 0.072151 3.275315 1 U px 16 -3.275090 0.071921 1 U py 2089 111 -0.115103 3.248786 1 U px 112 3.248599 0.115324 1 U py 2090 65 -0.032170 -1.460154 1 U fxxx 68 -0.032170 -1.460153 1 U fxyy 2091 66 1.460041 -0.032058 1 U fxxy 71 1.460041 -0.032058 1 U fyyy 2092 161 0.051309 -1.448327 1 U fxxx 164 0.051309 -1.448326 1 U fxyy 2093 2094 Vector 152 Occ=0.000000D+00 E= 1.240159D+00 2095 MO Center= 3.6D-12, -2.5D-13, -1.4D-08, r^2= 1.2D+00 2096 Bfn. Coefficient Function Bfn. Coefficient Function 2097 ---- ------------------- ------------ ---- ------------------- ------------ 2098 111 -3.276044 0.020716 1 U px 112 0.020940 3.275813 1 U py 2099 15 3.244219 -0.207143 1 U px 16 0.207359 3.244025 1 U py 2100 161 1.460479 -0.009231 1 U fxxx 164 1.460478 -0.009231 1 U fxyy 2101 162 -0.009339 -1.460363 1 U fxxy 167 -0.009339 -1.460363 1 U fyyy 2102 65 -1.446290 0.092341 1 U fxxx 68 -1.446290 0.092341 1 U fxyy 2103 2104 Vector 153 Occ=0.000000D+00 E= 1.591921D+00 2105 MO Center= -1.6D-14, -2.7D-14, -3.6D-09, r^2= 3.2D+00 2106 Bfn. Coefficient Function Bfn. Coefficient Function 2107 ---- ------------------- ------------ ---- ------------------- ------------ 2108 17 18.373498 -0.000001 1 U pz 64 -12.782728 0.000001 1 U fzzz 2109 67 -8.282609 0.000000 1 U fxxz 72 -8.282608 0.000000 1 U fyyz 2110 74 -6.343752 0.000000 1 U fzzz 87 -4.517893 0.000000 3 O s 2111 76 4.517893 -0.000000 2 O s 62 -2.947117 0.000000 1 U fyyz 2112 57 -2.947114 0.000000 1 U fxxz 14 -2.337679 0.000000 1 U pz 2113 2114 Vector 154 Occ=0.000000D+00 E= 1.591921D+00 2115 MO Center= 4.8D-15, 1.3D-15, -4.7D-12, r^2= 3.9D-03 2116 Bfn. Coefficient Function Bfn. Coefficient Function 2117 ---- ------------------- ------------ ---- ------------------- ------------ 2118 113 -17.838899 -4.399901 1 U pz 160 12.410799 3.061080 1 U fzzz 2119 163 8.041616 1.983436 1 U fxxz 168 8.041615 1.983436 1 U fyyz 2120 170 6.159172 1.519138 1 U fzzz 183 4.386440 1.081900 3 O s 2121 172 -4.386440 -1.081900 2 O s 158 2.861367 0.705746 1 U fyyz 2122 153 2.861364 0.705745 1 U fxxz 110 2.269661 0.559804 1 U pz 2123 2124 Vector 155 Occ=0.000000D+00 E= 2.143662D+00 2125 MO Center= -3.9D-12, -8.6D-13, 6.1D-10, r^2= 9.1D-01 2126 Bfn. Coefficient Function Bfn. Coefficient Function 2127 ---- ------------------- ------------ ---- ------------------- ------------ 2128 111 -25.422171 0.000033 1 U px 112 -0.000033 -25.422045 1 U py 2129 17 -22.440582 0.000030 1 U pz 166 10.264662 -0.000013 1 U fxzz 2130 169 0.000014 10.264616 1 U fyzz 164 10.123785 -0.000013 1 U fxyy 2131 161 10.123784 -0.000013 1 U fxxx 167 0.000013 10.123734 1 U fyyy 2132 162 0.000013 10.123733 1 U fxxy 74 8.767500 -0.000012 1 U fzzz 2133 2134 Vector 156 Occ=0.000000D+00 E= 2.143662D+00 2135 MO Center= 5.2D-13, 5.1D-13, 3.9D-11, r^2= 1.2D+00 2136 Bfn. Coefficient Function Bfn. Coefficient Function 2137 ---- ------------------- ------------ ---- ------------------- ------------ 2138 15 18.558398 17.374482 1 U px 16 17.374397 -18.558306 1 U py 2139 113 -16.381813 -15.336751 1 U pz 70 -7.493290 -7.015262 1 U fxzz 2140 73 -7.015230 7.493256 1 U fyzz 68 -7.390448 -6.918981 1 U fxyy 2141 65 -7.390447 -6.918980 1 U fxxx 71 -6.918946 7.390411 1 U fyyy 2142 66 -6.918946 7.390410 1 U fxxy 170 6.400349 5.992044 1 U fzzz 2143 2144 Vector 157 Occ=0.000000D+00 E= 2.338218D+00 2145 MO Center= -6.1D-13, 4.7D-12, -3.7D-11, r^2= 2.4D-01 2146 Bfn. Coefficient Function Bfn. Coefficient Function 2147 ---- ------------------- ------------ ---- ------------------- ------------ 2148 124 -3.644553 -0.326707 1 U dxy 118 2.574555 0.230790 1 U dxy 2149 130 2.119785 0.190023 1 U dxy 123 -0.163357 1.822314 1 U dxx 2150 126 0.163350 -1.822239 1 U dyy 29 -0.140633 1.568822 1 U dxz 2151 31 -1.568433 -0.140598 1 U dyz 117 0.115396 -1.287292 1 U dxx 2152 120 -0.115393 1.287262 1 U dyy 23 0.098064 -1.093948 1 U dxz 2153 2154 Vector 158 Occ=0.000000D+00 E= 2.338218D+00 2155 MO Center= 2.7D-13, -4.8D-12, -2.3D-11, r^2= 1.2D+00 2156 Bfn. Coefficient Function Bfn. Coefficient Function 2157 ---- ------------------- ------------ ---- ------------------- ------------ 2158 28 -0.005992 3.659163 1 U dxy 22 0.004233 -2.584875 1 U dxy 2159 34 0.003485 -2.128282 1 U dxy 27 -1.829619 -0.002996 1 U dxx 2160 30 1.829543 0.002996 1 U dyy 125 1.575110 0.002579 1 U dxz 2161 127 0.002579 -1.574720 1 U dyz 21 1.292452 0.002116 1 U dxx 2162 24 -1.292422 -0.002116 1 U dyy 119 -1.098333 -0.001798 1 U dxz 2163 2164 Vector 159 Occ=0.000000D+00 E= 2.380690D+00 2165 MO Center= 6.7D-13, -9.6D-14, 1.1D-10, r^2= 2.6D+00 2166 Bfn. Coefficient Function Bfn. Coefficient Function 2167 ---- ------------------- ------------ ---- ------------------- ------------ 2168 4 24.413302 0.000000 1 U s 3 -23.722242 -0.000000 1 U s 2169 2 13.602772 0.000000 1 U s 36 -8.021859 -0.000000 1 U dyy 2170 33 -8.021837 0.000000 1 U dxx 38 -7.523658 -0.000000 1 U dzz 2171 30 3.026627 0.000000 1 U dyy 27 3.026588 -0.000000 1 U dxx 2172 1 2.738062 0.000000 1 U s 32 2.595717 -0.000000 1 U dzz 2173 2174 Vector 160 Occ=0.000000D+00 E= 2.380690D+00 2175 MO Center= 1.4D-13, 3.3D-14, 2.3D-11, r^2= 4.9D-02 2176 Bfn. Coefficient Function Bfn. Coefficient Function 2177 ---- ------------------- ------------ ---- ------------------- ------------ 2178 100 23.783774 5.508303 1 U s 99 -23.110534 -5.352381 1 U s 2179 98 13.252007 3.069154 1 U s 132 -7.815005 -1.809949 1 U dyy 2180 129 -7.814984 -1.809944 1 U dxx 134 -7.329651 -1.697541 1 U dzz 2181 126 2.948581 0.682889 1 U dyy 123 2.948544 0.682880 1 U dxx 2182 97 2.667457 0.617781 1 U s 128 2.528784 0.585664 1 U dzz 2183 2184 Vector 161 Occ=0.000000D+00 E= 2.444595D+00 2185 MO Center= -6.5D-14, -4.3D-14, -7.5D-11, r^2= 1.6D-01 2186 Bfn. Coefficient Function Bfn. Coefficient Function 2187 ---- ------------------- ------------ ---- ------------------- ------------ 2188 3 -4.949126 0.000000 1 U s 4 3.987379 -0.000000 1 U s 2189 127 -0.000000 3.933557 1 U dyz 125 3.933387 -0.000000 1 U dxz 2190 2 3.077053 -0.000000 1 U s 121 0.000000 -2.776832 1 U dyz 2191 119 -2.776714 0.000000 1 U dxz 133 0.000000 -2.304890 1 U dyz 2192 131 -2.304791 0.000000 1 U dxz 38 -1.723316 -0.000000 1 U dzz 2193 2194 Vector 162 Occ=0.000000D+00 E= 2.444595D+00 2195 MO Center= -1.0D-13, 4.0D-15, -2.7D-10, r^2= 1.4D+00 2196 Bfn. Coefficient Function Bfn. Coefficient Function 2197 ---- ------------------- ------------ ---- ------------------- ------------ 2198 99 -4.945124 0.199008 1 U s 100 3.984154 -0.160335 1 U s 2199 31 0.158171 3.930376 1 U dyz 29 -3.930206 0.158164 1 U dxz 2200 98 3.074564 -0.123731 1 U s 25 -0.111659 -2.774586 1 U dyz 2201 23 2.774468 -0.111654 1 U dxz 37 -0.092681 -2.303026 1 U dyz 2202 35 2.302927 -0.092677 1 U dxz 134 -1.721922 0.069296 1 U dzz 2203 2204 Vector 163 Occ=0.000000D+00 E= 2.547962D+00 2205 MO Center= -1.0D-17, -3.2D-16, -1.0D-16, r^2= 6.3D-06 2206 Bfn. Coefficient Function Bfn. Coefficient Function 2207 ---- ------------------- ------------ ---- ------------------- ------------ 2208 124 -3.647074 1.494490 1 U dxy 118 2.627937 -1.076870 1 U dxy 2209 130 2.105511 -0.862791 1 U dxy 126 0.747253 1.823556 1 U dyy 2210 123 -0.747237 -1.823518 1 U dxx 120 -0.538436 -1.313972 1 U dyy 2211 117 0.538434 1.313965 1 U dxx 132 -0.431415 -1.052803 1 U dyy 2212 129 0.431376 1.052708 1 U dxx 136 -0.665382 0.272659 1 U dxy 2213 2214 Vector 164 Occ=0.000000D+00 E= 2.547962D+00 2215 MO Center= -3.0D-14, 6.7D-14, -2.3D-11, r^2= 1.4D+00 2216 Bfn. Coefficient Function Bfn. Coefficient Function 2217 ---- ------------------- ------------ ---- ------------------- ------------ 2218 28 -0.006454 -3.941397 1 U dxy 22 0.004651 2.840014 1 U dxy 2219 34 0.003726 2.275427 1 U dxy 30 1.970719 -0.003227 1 U dyy 2220 27 -1.970678 0.003227 1 U dxx 24 -1.420011 0.002325 1 U dyy 2221 21 1.420003 -0.002325 1 U dxx 36 -1.137765 0.001863 1 U dyy 2222 33 1.137663 -0.001863 1 U dxx 40 -0.001178 -0.719079 1 U dxy 2223 2224 Vector 165 Occ=0.000000D+00 E= 2.587699D+00 2225 MO Center= 2.2D-14, -3.3D-13, -3.1D-12, r^2= 2.1D-01 2226 Bfn. Coefficient Function Bfn. Coefficient Function 2227 ---- ------------------- ------------ ---- ------------------- ------------ 2228 125 3.689955 0.006340 1 U dxz 127 0.006340 -3.689926 1 U dyz 2229 119 -2.638141 -0.004533 1 U dxz 121 -0.004533 2.638117 1 U dyz 2230 131 -2.148943 -0.003692 1 U dxz 133 -0.003692 2.148926 1 U dyz 2231 28 0.002623 -1.526816 1 U dxy 22 -0.001898 1.104766 1 U dxy 2232 34 -0.001512 0.880094 1 U dxy 30 -0.763410 -0.001312 1 U dyy 2233 2234 Vector 166 Occ=0.000000D+00 E= 2.587699D+00 2235 MO Center= 1.0D-13, 3.1D-13, -1.5D-10, r^2= 1.2D+00 2236 Bfn. Coefficient Function Bfn. Coefficient Function 2237 ---- ------------------- ------------ ---- ------------------- ------------ 2238 29 0.525932 3.652287 1 U dxz 31 -3.652259 0.525928 1 U dyz 2239 23 -0.376016 -2.611211 1 U dxz 25 2.611187 -0.376013 1 U dyz 2240 35 -0.306291 -2.127006 1 U dxz 37 2.126989 -0.306288 1 U dyz 2241 124 1.511230 -0.217618 1 U dxy 118 -1.093488 0.157463 1 U dxy 2242 130 -0.871110 0.125441 1 U dxy 126 0.108809 0.755617 1 U dyy 2243 2244 Vector 167 Occ=0.000000D+00 E= 2.677387D+00 2245 MO Center= 3.1D-12, 3.6D-13, -3.0D-11, r^2= 1.4D+00 2246 Bfn. Coefficient Function Bfn. Coefficient Function 2247 ---- ------------------- ------------ ---- ------------------- ------------ 2248 15 -27.018340 7.173208 1 U px 16 -7.173049 -27.017758 1 U py 2249 70 10.889076 -2.890984 1 U fxzz 73 2.890921 10.888841 1 U fyzz 2250 68 10.716343 -2.845125 1 U fxyy 65 10.716342 -2.845125 1 U fxxx 2251 71 2.845062 10.716112 1 U fyyy 66 2.845062 10.716111 1 U fxxy 2252 55 8.807273 -2.338278 1 U fxxx 58 8.807271 -2.338278 1 U fxyy 2253 2254 Vector 168 Occ=0.000000D+00 E= 2.677387D+00 2255 MO Center= -4.1D-13, -8.4D-14, -1.0D-13, r^2= 2.0D-03 2256 Bfn. Coefficient Function Bfn. Coefficient Function 2257 ---- ------------------- ------------ ---- ------------------- ------------ 2258 111 27.930472 -1.155132 1 U px 112 -1.155111 -27.929870 1 U py 2259 166 -11.256688 0.465547 1 U fxzz 169 0.465539 11.256445 1 U fyzz 2260 164 -11.078124 0.458162 1 U fxyy 161 -11.078123 0.458162 1 U fxxx 2261 167 0.458154 11.077884 1 U fyyy 162 0.458154 11.077883 1 U fxxy 2262 151 -9.104604 0.376543 1 U fxxx 154 -9.104603 0.376543 1 U fxyy 2263 2264 Vector 169 Occ=0.000000D+00 E= 2.718887D+00 2265 MO Center= 4.3D-13, 1.4D-13, -8.8D-10, r^2= 1.7D+00 2266 Bfn. Coefficient Function Bfn. Coefficient Function 2267 ---- ------------------- ------------ ---- ------------------- ------------ 2268 17 31.441341 -0.000063 1 U pz 112 -0.000030 -15.408505 1 U py 2269 111 -15.407230 0.000032 1 U px 74 -12.267414 0.000025 1 U fzzz 2270 72 -12.253549 0.000025 1 U fyyz 67 -12.253548 0.000025 1 U fxxz 2271 64 -10.942985 0.000022 1 U fzzz 57 -10.478790 0.000021 1 U fxxz 2272 62 -10.478788 0.000021 1 U fyyz 11 -6.711376 0.000014 1 U pz 2273 2274 Vector 170 Occ=0.000000D+00 E= 2.718887D+00 2275 MO Center= 1.7D-13, 2.2D-13, -4.9D-12, r^2= 4.2D-01 2276 Bfn. Coefficient Function Bfn. Coefficient Function 2277 ---- ------------------- ------------ ---- ------------------- ------------ 2278 113 -19.988225 -24.269915 1 U pz 16 -11.893992 9.795660 1 U py 2279 15 -9.794848 -11.893010 1 U px 170 7.798772 9.469351 1 U fzzz 2280 168 7.789957 9.458649 1 U fyyz 163 7.789957 9.458648 1 U fxxz 2281 160 6.956792 8.447010 1 U fzzz 153 6.661688 8.088692 1 U fxxz 2282 158 6.661687 8.088691 1 U fyyz 107 4.266627 5.180584 1 U pz 2283 2284 Vector 171 Occ=0.000000D+00 E= 3.311084D+00 2285 MO Center= 2.8D-16, -9.3D-16, -1.3D-12, r^2= 1.3D-02 2286 Bfn. Coefficient Function Bfn. Coefficient Function 2287 ---- ------------------- ------------ ---- ------------------- ------------ 2288 134 -1.898806 5.760402 1 U dzz 99 -1.585330 4.809410 1 U s 2289 100 1.396931 -4.237865 1 U s 128 1.040058 -3.155220 1 U dzz 2290 172 0.795869 -2.414424 2 O s 183 0.795869 -2.414424 3 O s 2291 98 0.643051 -1.950821 1 U s 122 -0.633285 1.921196 1 U dzz 2292 140 0.520856 -1.580118 1 U dzz 171 0.422643 -1.282169 2 O s 2293 2294 Vector 172 Occ=0.000000D+00 E= 3.311084D+00 2295 MO Center= 5.4D-14, -1.9D-14, 2.0D-09, r^2= 3.8D+00 2296 Bfn. Coefficient Function Bfn. Coefficient Function 2297 ---- ------------------- ------------ ---- ------------------- ------------ 2298 38 -6.065286 -0.000000 1 U dzz 3 -5.063960 -0.000000 1 U s 2299 4 4.462165 0.000000 1 U s 32 3.322218 0.000000 1 U dzz 2300 76 2.542214 0.000000 2 O s 87 2.542214 0.000000 3 O s 2301 2 2.054073 0.000000 1 U s 26 -2.022881 -0.000000 1 U dzz 2302 44 1.663750 0.000000 1 U dzz 75 1.350032 0.000000 2 O s 2303 2304 Vector 173 Occ=0.000000D+00 E= 3.317778D+00 2305 MO Center= 2.1D-15, -1.2D-16, -1.4D-12, r^2= 1.4D-02 2306 Bfn. Coefficient Function Bfn. Coefficient Function 2307 ---- ------------------- ------------ ---- ------------------- ------------ 2308 100 -10.201514 0.594053 1 U s 128 7.372634 -0.429322 1 U dzz 2309 172 -4.488006 0.261345 2 O s 183 -4.488006 0.261345 3 O s 2310 134 3.497614 -0.203673 1 U dzz 132 2.937933 -0.171081 1 U dyy 2311 129 2.937933 -0.171081 1 U dxx 98 2.361076 -0.137490 1 U s 2312 178 2.115364 -0.123182 2 O pz 189 -2.115364 0.123182 3 O pz 2313 2314 Vector 174 Occ=0.000000D+00 E= 3.317778D+00 2315 MO Center= 2.4D-13, 4.9D-14, 3.5D-09, r^2= 3.3D+00 2316 Bfn. Coefficient Function Bfn. Coefficient Function 2317 ---- ------------------- ------------ ---- ------------------- ------------ 2318 4 10.218795 -0.000000 1 U s 32 -7.385123 0.000000 1 U dzz 2319 76 4.495609 -0.000000 2 O s 87 4.495609 -0.000000 3 O s 2320 38 -3.503539 0.000000 1 U dzz 36 -2.942910 0.000000 1 U dyy 2321 33 -2.942909 -0.000000 1 U dxx 2 -2.365076 0.000000 1 U s 2322 82 -2.118948 0.000000 2 O pz 93 2.118948 -0.000000 3 O pz 2323 2324 Vector 175 Occ=0.000000D+00 E= 4.019702D+00 2325 MO Center= 3.0D-13, -1.3D-14, -1.1D-10, r^2= 9.2D-02 2326 Bfn. Coefficient Function Bfn. Coefficient Function 2327 ---- ------------------- ------------ ---- ------------------- ------------ 2328 113 -14.805912 0.629602 1 U pz 183 -9.327921 0.396658 3 O s 2329 172 9.327921 -0.396658 2 O s 163 7.575888 -0.322155 1 U fxxz 2330 168 7.575888 -0.322155 1 U fyyz 160 -5.340351 0.227091 1 U fzzz 2331 170 4.711779 -0.200362 1 U fzzz 158 3.455098 -0.146924 1 U fyyz 2332 153 3.455097 -0.146924 1 U fxxz 189 -3.249182 0.138167 3 O pz 2333 2334 Vector 176 Occ=0.000000D+00 E= 4.019702D+00 2335 MO Center= -3.1D-13, -3.8D-15, -6.1D-09, r^2= 5.1D+00 2336 Bfn. Coefficient Function Bfn. Coefficient Function 2337 ---- ------------------- ------------ ---- ------------------- ------------ 2338 17 -14.819292 -0.000030 1 U pz 87 -9.336351 -0.000019 3 O s 2339 76 9.336351 0.000019 2 O s 67 7.582734 0.000015 1 U fxxz 2340 72 7.582734 0.000015 1 U fyyz 64 -5.345177 -0.000011 1 U fzzz 2341 74 4.716037 0.000009 1 U fzzz 62 3.458221 0.000007 1 U fyyz 2342 57 3.458220 0.000007 1 U fxxz 93 -3.252119 -0.000007 3 O pz 2343 2344 Vector 177 Occ=0.000000D+00 E= 8.983077D+00 2345 MO Center= -1.7D-15, 3.0D-15, -8.4D-13, r^2= 3.2D-01 2346 Bfn. Coefficient Function Bfn. Coefficient Function 2347 ---- ------------------- ------------ ---- ------------------- ------------ 2348 15 2.785307 -12.445592 1 U px 16 -12.445591 -2.785307 1 U py 2349 113 -2.733874 12.215772 1 U pz 9 -1.306452 5.837620 1 U px 2350 10 5.837619 1.306451 1 U py 107 1.303325 -5.823648 1 U pz 2351 70 -1.123174 5.018679 1 U fxzz 73 5.018679 1.123174 1 U fyzz 2352 65 -1.101284 4.920871 1 U fxxx 68 -1.101284 4.920871 1 U fxyy 2353 2354 Vector 178 Occ=0.000000D+00 E= 8.983077D+00 2355 MO Center= -1.7D-12, -4.0D-13, 7.6D-11, r^2= 3.0D-01 2356 Bfn. Coefficient Function Bfn. Coefficient Function 2357 ---- ------------------- ------------ ---- ------------------- ------------ 2358 111 12.753459 0.000007 1 U px 112 -0.000007 12.753457 1 U py 2359 17 12.517953 0.000007 1 U pz 105 -5.982025 -0.000003 1 U px 2360 106 0.000003 -5.982024 1 U py 11 -5.967707 -0.000003 1 U pz 2361 166 -5.142826 -0.000003 1 U fxzz 169 0.000003 -5.142826 1 U fyzz 2362 161 -5.042598 -0.000003 1 U fxxx 164 -5.042598 -0.000003 1 U fxyy 2363 2364 Vector 179 Occ=0.000000D+00 E= 9.490833D+00 2365 MO Center= 2.2D-12, 5.1D-13, -8.2D-11, r^2= 1.3D+00 2366 Bfn. Coefficient Function Bfn. Coefficient Function 2367 ---- ------------------- ------------ ---- ------------------- ------------ 2368 3 48.522298 -0.000000 1 U s 2 -26.759173 0.000000 1 U s 2369 4 -18.384419 0.000000 1 U s 32 -6.476119 -0.000000 1 U dzz 2370 33 6.221478 -0.000000 1 U dxx 36 6.221478 0.000000 1 U dyy 2371 38 6.179977 -0.000000 1 U dzz 27 -5.867677 0.000000 1 U dxx 2372 30 -5.867676 -0.000000 1 U dyy 24 -3.986473 0.000000 1 U dyy 2373 2374 Vector 180 Occ=0.000000D+00 E= 9.490833D+00 2375 MO Center= -2.9D-18, -7.2D-17, -1.5D-14, r^2= 1.0D-06 2376 Bfn. Coefficient Function Bfn. Coefficient Function 2377 ---- ------------------- ------------ ---- ------------------- ------------ 2378 99 2.010190 48.480641 1 U s 98 -1.108584 -26.736200 1 U s 2379 100 -0.761633 -18.368636 1 U s 128 -0.268294 -6.470559 1 U dzz 2380 129 0.257744 6.216137 1 U dxx 132 0.257744 6.216136 1 U dyy 2381 134 0.256025 6.174671 1 U dzz 123 -0.243087 -5.862639 1 U dxx 2382 126 -0.243087 -5.862638 1 U dyy 120 -0.165152 -3.983051 1 U dyy 2383 2384 Vector 181 Occ=0.000000D+00 E= 1.282038D+01 2385 MO Center= 2.4D-18, -7.0D-18, 8.5D-18, r^2= 6.5D-07 2386 Bfn. Coefficient Function Bfn. Coefficient Function 2387 ---- ------------------- ------------ ---- ------------------- ------------ 2388 111 -11.761917 6.575498 1 U px 112 6.575434 11.761801 1 U py 2389 105 6.049102 -3.381750 1 U px 106 -3.381717 -6.049043 1 U py 2390 166 4.749890 -2.655425 1 U fxzz 169 -2.655399 -4.749843 1 U fyzz 2391 161 4.654889 -2.602315 1 U fxxx 164 4.654889 -2.602315 1 U fxyy 2392 162 -2.602289 -4.654843 1 U fxxy 167 -2.602289 -4.654843 1 U fyyy 2393 2394 Vector 182 Occ=0.000000D+00 E= 1.282038D+01 2395 MO Center= 4.0D-13, 8.3D-14, -5.9D-13, r^2= 3.8D-01 2396 Bfn. Coefficient Function Bfn. Coefficient Function 2397 ---- ------------------- ------------ ---- ------------------- ------------ 2398 15 13.207097 -2.674405 1 U px 16 2.674378 13.206967 1 U py 2399 9 -6.792352 1.375435 1 U px 10 -1.375421 -6.792286 1 U py 2400 70 -5.333506 1.080022 1 U fxzz 73 -1.080011 -5.333454 1 U fyzz 2401 65 -5.226833 1.058421 1 U fxxx 68 -5.226833 1.058421 1 U fxyy 2402 66 -1.058410 -5.226781 1 U fxxy 71 -1.058410 -5.226781 1 U fyyy 2403 2404 Vector 183 Occ=0.000000D+00 E= 1.291686D+01 2405 MO Center= -5.1D-15, 6.5D-15, -1.9D-13, r^2= 1.2D-01 2406 Bfn. Coefficient Function Bfn. Coefficient Function 2407 ---- ------------------- ------------ ---- ------------------- ------------ 2408 113 -9.867337 12.444055 1 U pz 107 5.139956 -6.482184 1 U pz 2409 16 5.961414 4.727019 1 U py 15 -4.726870 5.961228 1 U px 2410 170 3.873127 -4.884540 1 U fzzz 168 3.828654 -4.828454 1 U fyyz 2411 163 3.828654 -4.828454 1 U fxxz 160 3.643864 -4.595409 1 U fzzz 2412 153 3.391794 -4.277514 1 U fxxz 158 3.391794 -4.277514 1 U fyyz 2413 2414 Vector 184 Occ=0.000000D+00 E= 1.291686D+01 2415 MO Center= 1.4D-13, 2.7D-14, -2.1D-11, r^2= 5.0D-01 2416 Bfn. Coefficient Function Bfn. Coefficient Function 2417 ---- ------------------- ------------ ---- ------------------- ------------ 2418 17 15.881399 -0.000007 1 U pz 11 -8.272717 0.000004 1 U pz 2419 112 -0.000004 -7.608099 1 U py 111 -7.607860 0.000003 1 U px 2420 74 -6.233767 0.000003 1 U fzzz 72 -6.162188 0.000003 1 U fyyz 2421 67 -6.162188 0.000003 1 U fxxz 64 -5.864770 0.000003 1 U fzzz 2422 57 -5.459065 0.000002 1 U fxxz 62 -5.459065 0.000002 1 U fyyz 2423 2424 Vector 185 Occ=0.000000D+00 E= 3.600336D+01 2425 MO Center= -2.0D-13, 3.0D-14, 2.5D-12, r^2= 3.9D-01 2426 Bfn. Coefficient Function Bfn. Coefficient Function 2427 ---- ------------------- ------------ ---- ------------------- ------------ 2428 3 -34.096238 0.000000 1 U s 2 16.039989 -0.000000 1 U s 2429 4 10.627785 -0.000000 1 U s 32 4.265286 0.000000 1 U dzz 2430 27 4.003790 -0.000000 1 U dxx 30 4.003790 0.000000 1 U dyy 2431 24 3.754849 -0.000000 1 U dyy 21 3.754849 0.000000 1 U dxx 2432 26 3.680853 -0.000000 1 U dzz 33 -3.609354 0.000000 1 U dxx 2433 2434 Vector 186 Occ=0.000000D+00 E= 3.600336D+01 2435 MO Center= -4.8D-24, 3.5D-20, 1.2D-17, r^2= 5.4D-09 2436 Bfn. Coefficient Function Bfn. Coefficient Function 2437 ---- ------------------- ------------ ---- ------------------- ------------ 2438 99 -0.042284 34.096212 1 U s 98 0.019892 -16.039976 1 U s 2439 100 0.013180 -10.627777 1 U s 128 0.005290 -4.265283 1 U dzz 2440 123 0.004965 -4.003787 1 U dxx 126 0.004965 -4.003786 1 U dyy 2441 120 0.004657 -3.754846 1 U dyy 117 0.004657 -3.754846 1 U dxx 2442 122 0.004565 -3.680850 1 U dzz 129 -0.004476 3.609351 1 U dxx 2443 2444 Vector 187 Occ=0.000000D+00 E= 3.737657D+01 2445 MO Center= 4.1D-13, 1.5D-14, -3.0D-12, r^2= 1.0D-01 2446 Bfn. Coefficient Function Bfn. Coefficient Function 2447 ---- ------------------- ------------ ---- ------------------- ------------ 2448 17 6.922622 0.000010 1 U pz 112 -0.000010 6.851694 1 U py 2449 111 6.851693 0.000010 1 U px 11 -5.642386 -0.000008 1 U pz 2450 106 0.000008 -5.591752 1 U py 105 -5.591752 -0.000008 1 U px 2451 147 -0.000005 3.347479 1 U fyyy 142 -0.000005 3.347479 1 U fxxy 2452 144 3.347479 0.000005 1 U fxyy 141 3.347479 0.000005 1 U fxxx 2453 2454 Vector 188 Occ=0.000000D+00 E= 3.737657D+01 2455 MO Center= 1.7D-16, 8.8D-17, -1.1D-14, r^2= 1.0D-01 2456 Bfn. Coefficient Function Bfn. Coefficient Function 2457 ---- ------------------- ------------ ---- ------------------- ------------ 2458 113 6.666717 1.864826 1 U pz 16 -1.845720 6.598411 1 U py 2459 15 -6.598411 -1.845720 1 U px 107 -5.433807 -1.519954 1 U pz 2460 10 1.506315 -5.385045 1 U py 9 5.385044 1.506314 1 U px 2461 51 -0.901749 3.223735 1 U fyyy 46 -0.901749 3.223735 1 U fxxy 2462 48 -3.223735 -0.901749 1 U fxyy 45 -3.223735 -0.901749 1 U fxxx 2463 2464 Vector 189 Occ=0.000000D+00 E= 4.881067D+01 2465 MO Center= -4.7D-21, 9.5D-21, 7.7D-21, r^2= 1.6D-08 2466 Bfn. Coefficient Function Bfn. Coefficient Function 2467 ---- ------------------- ------------ ---- ------------------- ------------ 2468 112 -6.810475 3.974408 1 U py 111 -3.974407 -6.810474 1 U px 2469 106 5.672871 -3.310533 1 U py 105 3.310532 5.672870 1 U px 2470 147 -3.450263 2.013480 1 U fyyy 142 -3.450263 2.013480 1 U fxxy 2471 144 -2.013479 -3.450263 1 U fxyy 141 -2.013479 -3.450263 1 U fxxx 2472 149 -3.446787 2.011451 1 U fyzz 146 -2.011450 -3.446786 1 U fxzz 2473 2474 Vector 190 Occ=0.000000D+00 E= 4.881067D+01 2475 MO Center= 8.6D-14, 2.3D-15, -9.0D-15, r^2= 1.4D-01 2476 Bfn. Coefficient Function Bfn. Coefficient Function 2477 ---- ------------------- ------------ ---- ------------------- ------------ 2478 16 0.210927 7.882512 1 U py 15 7.882511 -0.210927 1 U px 2479 10 -0.175695 -6.565838 1 U py 9 -6.565837 0.175695 1 U px 2480 51 0.106858 3.993370 1 U fyyy 46 0.106858 3.993370 1 U fxxy 2481 48 3.993369 -0.106858 1 U fxyy 45 3.993369 -0.106858 1 U fxxx 2482 53 0.106750 3.989345 1 U fyzz 50 3.989344 -0.106750 1 U fxzz 2483 2484 Vector 191 Occ=0.000000D+00 E= 4.894305D+01 2485 MO Center= 6.2D-17, 3.2D-16, -3.1D-15, r^2= 4.6D-02 2486 Bfn. Coefficient Function Bfn. Coefficient Function 2487 ---- ------------------- ------------ ---- ------------------- ------------ 2488 113 -1.704139 -9.183169 1 U pz 107 1.418191 7.642269 1 U pz 2489 150 -0.850665 -4.584017 1 U fzzz 148 -0.848679 -4.573313 1 U fyyz 2490 143 -0.848679 -4.573313 1 U fxxz 15 -0.819262 -4.414788 1 U px 2491 16 -4.414785 0.819259 1 U py 9 0.682382 3.677176 1 U px 2492 10 3.677174 -0.682379 1 U py 170 0.670619 3.613795 1 U fzzz 2493 2494 Vector 192 Occ=0.000000D+00 E= 4.894305D+01 2495 MO Center= 2.6D-14, 2.3D-16, -6.7D-13, r^2= 1.8D-01 2496 Bfn. Coefficient Function Bfn. Coefficient Function 2497 ---- ------------------- ------------ ---- ------------------- ------------ 2498 17 -9.339951 0.000007 1 U pz 11 7.772743 -0.000006 1 U pz 2499 54 -4.662279 0.000003 1 U fzzz 52 -4.651392 0.000003 1 U fyyz 2500 47 -4.651392 0.000003 1 U fxxz 111 4.490161 -0.000002 1 U px 2501 112 0.000005 4.490157 1 U py 105 -3.739956 0.000002 1 U px 2502 106 -0.000004 -3.739953 1 U py 74 3.675492 -0.000003 1 U fzzz 2503 2504 2505 --------------------------------------------- 2506 Total Density - Mulliken Population Analysis 2507 --------------------------------------------- 2508 2509 Atom Charge Shell Charges 2510 ----------- ------ ------------------------------------------------------- 2511 1 U 14 12.11 -0.58 1.65 1.06 0.00 -0.01 -0.51 3.18 2.61 0.61 -0.02 0.37 0.94 0.01 0.11 2.50 0.44 -0.25 2512 2 O 6 5.94 0.92 1.00 2.65 1.36 0.01 2513 3 O 6 5.94 0.92 1.00 2.65 1.36 0.01 2514 2515 -------------------------------------------- 2516 Spin Density - Mulliken Population Analysis 2517 -------------------------------------------- 2518 2519 Atom Charge Shell Charges 2520 ----------- ------ ------------------------------------------------------- 2521 1 U 14 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2522 2 O 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 2523 3 O 6 0.00 0.00 0.00 0.00 -0.00 0.00 2524 2525 alpha - beta orbital overlaps 2526 ----------------------------- 2527 2528 2529 alpha 1 2 3 4 5 6 7 8 9 10 2530 beta 2 2 2 2 2 9 10 11 9 10 2531 overlap 0.841 1.114 0.620 0.139 0.015 0.159 0.159 0.124 0.385 0.385 2532 2533 2534 alpha 11 12 13 14 15 16 17 18 19 20 2535 beta 11 9 10 14 9 10 17 50 53 47 2536 overlap 0.285 0.267 0.267 0.274 0.032 0.032 0.224 0.017 0.017 0.010 2537 2538 2539 alpha 21 22 23 24 25 26 27 28 29 30 2540 beta 90 28 29 90 31 2 90 28 29 90 2541 overlap 0.027 0.000 0.058 0.027 0.058 0.095 0.070 0.000 0.167 0.070 2542 2543 2544 alpha 31 32 33 34 35 36 37 38 39 40 2545 beta 31 90 2 29 29 2 31 2 2 28 2546 overlap 0.167 0.114 0.046 0.000 0.020 0.046 0.020 0.091 0.020 0.000 2547 2548 2549 alpha 41 42 43 44 45 46 47 48 49 50 2550 beta 29 2 31 90 50 53 47 50 49 50 2551 overlap 0.048 0.020 0.048 0.011 0.188 0.188 0.864 0.188 0.029 0.706 2552 2553 2554 alpha 51 52 53 54 55 56 57 58 59 60 2555 beta 53 52 53 47 50 53 47 50 49 50 2556 overlap 0.188 0.864 0.706 0.547 0.079 0.079 0.279 0.079 0.004 0.330 2557 2558 2559 alpha 61 62 63 64 65 66 67 68 69 70 2560 beta 53 52 53 47 9 10 14 9 49 50 2561 overlap 0.079 0.279 0.330 0.113 0.008 0.008 0.071 0.008 0.000 0.133 2562 2563 2564 alpha 71 72 73 74 75 76 77 78 79 80 2565 beta 10 14 53 47 76 76 50 53 79 77 2566 overlap 0.008 0.071 0.133 0.125 0.276 0.386 0.302 0.302 0.275 0.195 2567 2568 2569 alpha 81 82 83 84 85 86 87 88 89 90 2570 beta 78 79 50 53 90 87 87 50 53 90 2571 overlap 0.195 0.099 0.045 0.045 0.018 0.276 0.386 0.302 0.302 0.275 2572 2573 2574 alpha 91 92 93 94 95 96 2575 beta 88 89 90 50 53 79 2576 overlap 0.195 0.195 0.099 0.045 0.045 0.018 2577 2578 -------------------------- 2579 Expectation value of S2: 2580 -------------------------- 2581 <S2> = 0.6454 (Exact = 0.0000) 2582 2583 2584 Multipole analysis of the density 2585 --------------------------------- 2586 2587 L x y z total alpha beta nuclear 2588 - - - - ----- ----- ---- ------- 2589 0 0 0 0 2.000000 -12.000000 -12.000000 26.000000 2590 2591 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 2592 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 2593 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 2594 2595 2 2 0 0 -20.525243 -10.262622 -10.262622 0.000000 2596 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2597 2 1 0 1 -0.000001 -0.000000 -0.000000 0.000000 2598 2 0 2 0 -20.525452 -10.262726 -10.262726 0.000000 2599 2 0 1 1 -0.000011 -0.000006 -0.000006 0.000000 2600 2 0 0 2 -27.243593 -74.095628 -74.095628 120.947663 2601 2602 2603 Parallel integral file used 59 records with 0 large values 2604 2605 2606 Task times cpu: 3.8s wall: 4.0s 2607 2608 2609 NWChem Input Module 2610 ------------------- 2611 2612 2613 Summary of allocated global arrays 2614----------------------------------- 2615 No active global arrays 2616 2617 2618 2619 GA Statistics for process 0 2620 ------------------------------ 2621 2622 create destroy get put acc scatter gather read&inc 2623calls: 2437 2437 1.64e+04 1.26e+04 1.18e+04 0 0 1118 2624number of processes/call 1.98e+00 1.43e+00 1.01e+00 0.00e+00 0.00e+00 2625bytes total: 1.46e+08 2.01e+08 1.21e+07 0.00e+00 0.00e+00 8.94e+03 2626bytes remote: 7.12e+07 9.18e+07 2.42e+06 0.00e+00 0.00e+00 0.00e+00 2627Max memory consumed for GA by this process: 8134656 bytes 2628 2629MA_summarize_allocated_blocks: starting scan ... 2630MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 2631MA usage statistics: 2632 2633 allocation statistics: 2634 heap stack 2635 ---- ----- 2636 current number of blocks 0 0 2637 maximum number of blocks 45 23 2638 current total bytes 0 0 2639 maximum total bytes 59910920 23120184 2640 maximum total K-bytes 59911 23121 2641 maximum total M-bytes 60 24 2642 2643 2644 CITATION 2645 -------- 2646 Please cite the following reference when publishing 2647 results obtained with NWChem: 2648 2649 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 2650 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 2651 E. Apra, T.L. Windus, W.A. de Jong 2652 "NWChem: a comprehensive and scalable open-source 2653 solution for large scale molecular simulations" 2654 Comput. Phys. Commun. 181, 1477 (2010) 2655 doi:10.1016/j.cpc.2010.04.018 2656 2657 AUTHORS 2658 ------- 2659 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 2660 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 2661 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 2662 S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, 2663 V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, 2664 M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, 2665 R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, 2666 R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, 2667 J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, 2668 A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, 2669 A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, 2670 H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, 2671 K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, 2672 H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, 2673 A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, 2674 R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 2675 K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 2676 A. T. Wong, Z. Zhang. 2677 2678 Total times cpu: 3.9s wall: 5.0s 2679