1 argument 1 = /home/edo/park/nwchem-6.8/QA/tests/uo2_sodft_grad/uo2_sodft_grad.nw 2 3 4 5============================== echo of input deck ============================== 6start uo2_sodft_grad 7echo 8 9Memory 32 mw 10 11#permanent_dir . 12#scratch_dir /scratch 13title "uo2_sodft_grad" 14 15charge 2 16 17geometry noautoz noautosym units angstrom 18 U 0.00000 0.00000 0.00000 19 O 0.00000 0.00000 1.68000 20 O 0.00000 0.00000 -1.68000 21end 22 23basis "ao basis" cartesian print 24U S 25 12.12525300 0.02192100 26 7.16154500 -0.22516000 27 4.77483600 0.56029900 28 2.01169300 -1.07120900 29U S 30 0.58685200 1.00000000 31U S 32 0.27911500 1.00000000 33U S 34 0.06337200 1.00000000 35U S 36 0.02561100 1.00000000 37U P 38 17.25477000 0.00139800 39 7.73535600 -0.03334600 40 5.15587800 0.11057800 41 2.24167000 -0.31726800 42U P 43 0.58185800 1.00000000 44U P 45 0.26790800 1.00000000 46U P 47 0.08344200 1.00000000 48U P 49 0.03213000 1.00000000 50U D 51 4.84107000 0.00573100 52 2.16016200 -0.05723600 53 0.57563000 0.23882800 54U D 55 0.27813600 1.00000000 56U D 57 0.12487900 1.00000000 58U D 59 0.05154800 1.00000000 60U F 61 2.43644100 0.35501100 62 1.14468200 0.40084600 63 0.52969300 0.30467900 64U F 65 0.24059600 1.00000000 66U F 67 0.10186700 1.00000000 68O S 69 47.10551800 -0.01440800 70 5.91134600 0.12956800 71 0.97648300 -0.56311800 72O S 73 0.29607000 1.00000000 74O P 75 16.69221900 0.04485600 76 3.90070200 0.22261300 77 1.07825300 0.50018800 78O P 79 0.28418900 1.00000000 80O P 81 0.07020000 1.00000000 82END 83 84 85ECP 86U nelec 78 87 U s 88 2 4.06365300 112.92010300 89 2 1.88399500 15.64750000 90 2 0.88656700 -3.68997100 91 U p 92 2 3.98618100 118.75801600 93 2 2.00016000 15.07722800 94 2 0.96084100 0.55672000 95 U d 96 2 4.14797200 60.85589200 97 2 2.23456300 29.28004700 98 2 0.91369500 4.99802900 99 U f 100 2 3.99893800 49.92403500 101 2 1.99884000 -24.67404200 102 2 0.99564100 1.38948000 103O nelec 2 104 O s 105 2 10.44567000 50.77106900 106 O p 107 2 18.04517400 -4.90355100 108 O d 109 2 8.16479800 -3.31212400 110END 111SO 112 U p 113 2 3.986181 1.816350 114 2 2.000160 11.543940 115 2 0.960841 0.794644 116 U d 117 2 4.147972 0.353683 118 2 2.234563 3.499282 119 2 0.913695 0.514635 120 U f 121 2 3.998938 4.744214 122 2 1.998840 -5.211731 123 2 0.995641 1.867860 124END 125 126dft 127 mult 1 128 xc hfexch 129 odft 130 grid fine 131 convergence energy 1.000000E-06 132 convergence density 1.000000E-05 133 convergence gradient 1E-05 134 convergence lshift 0 135 iterations 100 136 mulliken 137end 138task sodft 139task sodft gradient 140 141================================================================================ 142 143 144 145 146 147 148 Northwest Computational Chemistry Package (NWChem) 6.8 149 ------------------------------------------------------ 150 151 152 Environmental Molecular Sciences Laboratory 153 Pacific Northwest National Laboratory 154 Richland, WA 99352 155 156 Copyright (c) 1994-2017 157 Pacific Northwest National Laboratory 158 Battelle Memorial Institute 159 160 NWChem is an open-source computational chemistry package 161 distributed under the terms of the 162 Educational Community License (ECL) 2.0 163 A copy of the license is included with this distribution 164 in the LICENSE.TXT file 165 166 ACKNOWLEDGMENT 167 -------------- 168 169 This software and its documentation were developed at the 170 EMSL at Pacific Northwest National Laboratory, a multiprogram 171 national laboratory, operated for the U.S. Department of Energy 172 by Battelle under Contract Number DE-AC05-76RL01830. Support 173 for this work was provided by the Department of Energy Office 174 of Biological and Environmental Research, Office of Basic 175 Energy Sciences, and the Office of Advanced Scientific Computing. 176 177 178 Job information 179 --------------- 180 181 hostname = lagrange 182 program = /home/edo/park/nwchem-6.8/bin/LINUX64/nwchem 183 date = Wed Sep 13 15:53:45 2017 184 185 compiled = Wed_Sep_13_15:06:08_2017 186 source = /home/edo/park/nwchem-6.8 187 nwchem branch = 6.8 188 nwchem revision = 29434 189 ga revision = N/A 190 input = /home/edo/park/nwchem-6.8/QA/tests/uo2_sodft_grad/uo2_sodft_grad.nw 191 prefix = uo2_sodft_grad. 192 data base = ./uo2_sodft_grad.db 193 status = startup 194 nproc = 3 195 time left = -1s 196 197 198 199 Memory information 200 ------------------ 201 202 heap = 8388606 doubles = 64.0 Mbytes 203 stack = 8388603 doubles = 64.0 Mbytes 204 global = 16777216 doubles = 128.0 Mbytes (distinct from heap & stack) 205 total = 33554425 doubles = 256.0 Mbytes 206 verify = yes 207 hardfail = no 208 209 210 Directory information 211 --------------------- 212 213 0 permanent = . 214 0 scratch = . 215 216 217 218 219 NWChem Input Module 220 ------------------- 221 222 223 uo2_sodft_grad 224 -------------- 225 226 Scaling coordinates for geometry "geometry" by 1.889725989 227 (inverse scale = 0.529177249) 228 229 230 231 Geometry "geometry" -> "" 232 ------------------------- 233 234 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 235 236 No. Tag Charge X Y Z 237 ---- ---------------- ---------- -------------- -------------- -------------- 238 1 U 92.0000 0.00000000 0.00000000 0.00000000 239 2 O 8.0000 0.00000000 0.00000000 1.68000000 240 3 O 8.0000 0.00000000 0.00000000 -1.68000000 241 242 Atomic Mass 243 ----------- 244 245 U 238.050800 246 O 15.994910 247 248 249 Effective nuclear repulsion energy (a.u.) 473.7396324378 250 251 Nuclear Dipole moment (a.u.) 252 ---------------------------- 253 X Y Z 254 ---------------- ---------------- ---------------- 255 0.0000000000 0.0000000000 0.0000000000 256 257 258 XYZ format geometry 259 ------------------- 260 3 261 geometry 262 U 0.00000000 0.00000000 0.00000000 263 O 0.00000000 0.00000000 1.68000000 264 O 0.00000000 0.00000000 -1.68000000 265 266 ============================================================================== 267 internuclear distances 268 ------------------------------------------------------------------------------ 269 center one | center two | atomic units | angstroms 270 ------------------------------------------------------------------------------ 271 2 O | 1 U | 3.17474 | 1.68000 272 3 O | 1 U | 3.17474 | 1.68000 273 ------------------------------------------------------------------------------ 274 number of included internuclear distances: 2 275 ============================================================================== 276 277 278 279 ============================================================================== 280 internuclear angles 281 ------------------------------------------------------------------------------ 282 center 1 | center 2 | center 3 | degrees 283 ------------------------------------------------------------------------------ 284 2 O | 1 U | 3 O | 180.00 285 ------------------------------------------------------------------------------ 286 number of included internuclear angles: 1 287 ============================================================================== 288 289 290 291 Basis "ao basis" -> "" (cartesian) 292 ----- 293 U (Uranium) 294 ----------- 295 Exponent Coefficients 296 -------------- --------------------------------------------------------- 297 1 S 1.21252530E+01 0.021921 298 1 S 7.16154500E+00 -0.225160 299 1 S 4.77483600E+00 0.560299 300 1 S 2.01169300E+00 -1.071209 301 302 2 S 5.86852000E-01 1.000000 303 304 3 S 2.79115000E-01 1.000000 305 306 4 S 6.33720000E-02 1.000000 307 308 5 S 2.56110000E-02 1.000000 309 310 6 P 1.72547700E+01 0.001398 311 6 P 7.73535600E+00 -0.033346 312 6 P 5.15587800E+00 0.110578 313 6 P 2.24167000E+00 -0.317268 314 315 7 P 5.81858000E-01 1.000000 316 317 8 P 2.67908000E-01 1.000000 318 319 9 P 8.34420000E-02 1.000000 320 321 10 P 3.21300000E-02 1.000000 322 323 11 D 4.84107000E+00 0.005731 324 11 D 2.16016200E+00 -0.057236 325 11 D 5.75630000E-01 0.238828 326 327 12 D 2.78136000E-01 1.000000 328 329 13 D 1.24879000E-01 1.000000 330 331 14 D 5.15480000E-02 1.000000 332 333 15 F 2.43644100E+00 0.355011 334 15 F 1.14468200E+00 0.400846 335 15 F 5.29693000E-01 0.304679 336 337 16 F 2.40596000E-01 1.000000 338 339 17 F 1.01867000E-01 1.000000 340 341 O (Oxygen) 342 ---------- 343 Exponent Coefficients 344 -------------- --------------------------------------------------------- 345 1 S 4.71055180E+01 -0.014408 346 1 S 5.91134600E+00 0.129568 347 1 S 9.76483000E-01 -0.563118 348 349 2 S 2.96070000E-01 1.000000 350 351 3 P 1.66922190E+01 0.044856 352 3 P 3.90070200E+00 0.222613 353 3 P 1.07825300E+00 0.500188 354 355 4 P 2.84189000E-01 1.000000 356 357 5 P 7.02000000E-02 1.000000 358 359 360 361 Summary of "ao basis" -> "" (cartesian) 362 ------------------------------------------------------------------------------ 363 Tag Description Shells Functions and Types 364 ---------------- ------------------------------ ------ --------------------- 365 U user specified 17 74 5s5p4d3f 366 O user specified 5 11 2s3p 367 368 369 ECP "ecp basis" -> "" (cartesian) 370 ----- 371 U (Uranium) Replaces 78 electrons 372 ------------------------------------ 373 Channel R-exponent Exponent Coefficients 374 ------------ --------------------------------------------------------- 375 1 U-s Both 2.00 4.063653 112.920103 376 1 U-s Both 2.00 1.883995 15.647500 377 1 U-s Both 2.00 0.886567 -3.689971 378 379 2 U-p Both 2.00 3.986181 118.758016 380 2 U-p Both 2.00 2.000160 15.077228 381 2 U-p Both 2.00 0.960841 0.556720 382 383 3 U-d Both 2.00 4.147972 60.855892 384 3 U-d Both 2.00 2.234563 29.280047 385 3 U-d Both 2.00 0.913695 4.998029 386 387 4 U-f Both 2.00 3.998938 49.924035 388 4 U-f Both 2.00 1.998840 -24.674042 389 4 U-f Both 2.00 0.995641 1.389480 390 391 O (Oxygen) Replaces 2 electrons 392 ----------------------------------- 393 Channel R-exponent Exponent Coefficients 394 ------------ --------------------------------------------------------- 395 1 U-s Both 2.00 10.445670 50.771069 396 397 2 U-p Both 2.00 18.045174 -4.903551 398 399 3 U-d Both 2.00 8.164798 -3.312124 400 401 SO Potential "so potential" -> "" 402 ----- 403 U (Uranium) 404 ----------- 405 R-exponent Exponent Coefficients 406 ------------ ------------------------------------------------------------ 407 1 U-p 2.00 3.986181 1.816350 408 1 U-p 2.00 2.000160 11.543940 409 1 U-p 2.00 0.960841 0.794644 410 411 2 U-d 2.00 4.147972 0.353683 412 2 U-d 2.00 2.234563 3.499282 413 2 U-d 2.00 0.913695 0.514635 414 415 3 U-f 2.00 3.998938 4.744214 416 3 U-f 2.00 1.998840 -5.211731 417 3 U-f 2.00 0.995641 1.867860 418 419 xc_inp: hfexch multiplicative factor not found. 420 421 NWChem DFT Module 422 ----------------- 423 424 425 uo2_sodft_grad 426 427 428 429 430 Summary of "ao basis" -> "ao basis" (cartesian) 431 ------------------------------------------------------------------------------ 432 Tag Description Shells Functions and Types 433 ---------------- ------------------------------ ------ --------------------- 434 U user specified 17 74 5s5p4d3f 435 O user specified 5 11 2s3p 436 437 438 Caching 1-el integrals 439 440 General Information 441 ------------------- 442 SCF calculation type: DFT 443 Wavefunction type: spin polarized. 444 No. of atoms : 3 445 No. of electrons : 24 446 Alpha electrons : 12 447 Beta electrons : 12 448 Charge : 2 449 Spin multiplicity: 1 450 Use of symmetry is: off; symmetry adaption is: off 451 Maximum number of iterations: 100 452 AO basis - number of functions: 96 453 number of shells: 27 454 Convergence on energy requested: 1.00D-06 455 Convergence on density requested: 1.00D-05 456 Convergence on gradient requested: 1.00D-05 457 458 XC Information 459 -------------- 460 Hartree-Fock (Exact) Exchange 1.000 461 462 Convergence Information 463 ----------------------- 464 Convergence aids based upon iterative change in 465 total energy or number of iterations. 466 Levelshifting, if invoked, occurs when the 467 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 468 DIIS, if invoked, will attempt to extrapolate 469 using up to (NFOCK): 10 stored Fock matrices. 470 471 Damping( 0%) Levelshifting(0.0) DIIS 472 --------------- ------------------- --------------- 473 dE on: start ASAP start 474 dE off: 2 iters 100 iters 100 iters 475 476 477 Screening Tolerance Information 478 ------------------------------- 479 Density screening/tol_rho: 1.00D-10 480 AO Gaussian exp screening on grid/accAOfunc: 14 481 CD Gaussian exp screening on grid/accCDfunc: 20 482 XC Gaussian exp screening on grid/accXCfunc: 20 483 Schwarz screening/accCoul: 1.00D-10 484 485 Performing spin-orbit DFT (SO-DFT) calculations 486 ----------------------------------------------- 487 488 489 Superposition of Atomic Density Guess 490 ------------------------------------- 491 492 Sum of atomic energies: -87.00374052 493 494 Renormalizing density from 26.57 to 24 495 496 Non-variational initial energy 497 ------------------------------ 498 499 Total energy = -78.337978 500 1-e energy = -236.523983 501 2-e energy = 99.598524 502 HOMO = -0.897555 503 LUMO = -0.654222 504 505 506 --------------------------------------------- 507 Total Density - Mulliken Population Analysis 508 --------------------------------------------- 509 510 Atom Charge Shell Charges 511 ----------- ------ ------------------------------------------------------- 512 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 -0.29 513 2 O 6 7.16 1.03 0.99 3.73 1.39 0.02 514 3 O 6 7.16 1.03 0.99 3.73 1.39 0.02 515 516 -------------------------------------------- 517 Spin Density - Mulliken Population Analysis 518 -------------------------------------------- 519 520 Atom Charge Shell Charges 521 ----------- ------ ------------------------------------------------------- 522 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 0.00 523 2 O 6 0.00 -0.00 0.00 0.00 0.00 -0.00 524 3 O 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 525 Time prior to 1st pass: 0.4 526 527 Integral file = ./uo2_sodft_grad.aoints.0 528 Record size in doubles = 65536 No. of integs per rec = 43688 529 Max. records in memory = 114 Max. records in file = 57261 530 No. of bits per label = 8 No. of bits per value = 64 531 532 533 #quartets = 7.158D+04 #integrals = 2.521D+06 #direct = 0.0% #cached =100.0% 534 535 536File balance: exchanges= 0 moved= 0 time= 0.0 537 538 539 Memory utilization after 1st SCF pass: 540 Heap Space remaining (MW): 0.90 899742 541 Stack Space remaining (MW): 8.31 8312180 542 543 convergence iter energy DeltaE RMS-Dens Diis-err time 544 ---------------- ----- ----------------- --------- --------- --------- ------ 545 d= 0,ls=0.0,diis 1 -79.8052808382 -1.38D+02 1.30D-01 8.83D+00 0.8 546 1.30D-01 8.83D+00 547 d= 0,ls=0.0,diis 2 -69.2155198995 1.06D+01 1.19D-01 5.41D+01 1.0 548 1.19D-01 5.41D+01 549 d= 0,ls=0.0,diis 3 -81.5222179366 -1.23D+01 1.13D-02 6.10D-01 1.2 550 1.13D-02 6.10D-01 551 d= 0,ls=0.0,diis 4 -81.6808630864 -1.59D-01 4.02D-03 7.12D-02 1.4 552 4.02D-03 7.12D-02 553 d= 0,ls=0.0,diis 5 -81.7116296729 -3.08D-02 2.20D-03 9.03D-03 1.6 554 2.20D-03 9.03D-03 555 d= 0,ls=0.0,diis 6 -81.7207437838 -9.11D-03 2.93D-03 6.09D-03 1.8 556 2.93D-03 6.09D-03 557 d= 0,ls=0.0,diis 7 -81.7275417489 -6.80D-03 6.51D-04 2.57D-04 2.0 558 6.51D-04 2.57D-04 559 d= 0,ls=0.0,diis 8 -81.7279644241 -4.23D-04 4.53D-04 7.55D-05 2.2 560 4.53D-04 7.55D-05 561 d= 0,ls=0.0,diis 9 -81.7281135074 -1.49D-04 3.20D-04 2.78D-05 2.4 562 3.20D-04 2.78D-05 563 d= 0,ls=0.0,diis 10 -81.7281747829 -6.13D-05 2.50D-04 5.05D-06 2.6 564 2.50D-04 5.05D-06 565 d= 0,ls=0.0,diis 11 -81.7281931025 -1.83D-05 1.05D-04 1.17D-06 2.8 566 1.05D-04 1.17D-06 567 d= 0,ls=0.0,diis 12 -81.7281968903 -3.79D-06 8.63D-05 5.16D-07 3.0 568 8.63D-05 5.16D-07 569 d= 0,ls=0.0,diis 13 -81.7281986670 -1.78D-06 4.52D-05 1.32D-07 3.2 570 4.52D-05 1.32D-07 571 d= 0,ls=0.0,diis 14 -81.7281991915 -5.24D-07 1.84D-05 3.34D-08 3.4 572 1.84D-05 3.34D-08 573 d= 0,ls=0.0,diis 15 -81.7281992865 -9.51D-08 4.22D-06 5.37D-09 3.6 574 4.22D-06 5.37D-09 575 576 577 Total SO-DFT energy = -81.728199300995 578 One electron energy = -244.012183067542 579 Coulomb energy = 115.057472686514 580 Exchange-Corr. energy = -11.360970059219 581 Nuclear repulsion energy = 58.587481139252 582 583 Numeric. integr. density = 0.000000000000 584 585 Total iterative time = 3.3s 586 587 588 589 DFT Final Molecular Orbital Analysis 590 ------------------------------------ 591 592 Vector 1 Occ=1.000000D+00 E=-2.900309D+00 593 MO Center= -1.1D-14, 1.5D-14, 7.3D-10, r^2= 7.7D-01 594 Bfn. Coefficient Function Bfn. Coefficient Function 595 ---- ------------------- ------------ ---- ------------------- ------------ 596 2 0.932885 0.000000 1 U s 1 0.737798 0.000000 1 U s 597 3 0.544469 0.000000 1 U s 75 -0.050357 -0.000000 2 O s 598 86 -0.050357 -0.000000 3 O s 79 -0.043420 0.000000 2 O pz 599 90 0.043420 -0.000000 3 O pz 76 0.033310 -0.000000 2 O s 600 87 0.033310 -0.000000 3 O s 4 -0.031634 -0.000000 1 U s 601 602 Vector 2 Occ=1.000000D+00 E=-2.900309D+00 603 MO Center= -2.7D-18, -1.6D-17, -1.1D-13, r^2= 5.9D-06 604 Bfn. Coefficient Function Bfn. Coefficient Function 605 ---- ------------------- ------------ ---- ------------------- ------------ 606 98 0.902332 0.236795 1 U s 97 0.713634 0.187275 1 U s 607 99 0.526636 0.138203 1 U s 171 -0.048707 -0.012782 2 O s 608 182 -0.048707 -0.012782 3 O s 175 -0.041998 -0.011021 2 O pz 609 186 0.041998 0.011021 3 O pz 172 0.032219 0.008455 2 O s 610 183 0.032219 0.008455 3 O s 100 -0.030598 -0.008030 1 U s 611 612 Vector 3 Occ=1.000000D+00 E=-2.269910D+00 613 MO Center= -5.5D-14, -1.8D-14, 2.9D-11, r^2= 1.1D-01 614 Bfn. Coefficient Function Bfn. Coefficient Function 615 ---- ------------------- ------------ ---- ------------------- ------------ 616 15 -0.429174 -0.149082 1 U px 16 -0.149081 0.429172 1 U py 617 107 -0.391106 -0.135858 1 U pz 10 0.119644 -0.344429 1 U py 618 9 0.344429 0.119644 1 U px 110 -0.184787 -0.064189 1 U pz 619 68 0.172302 0.059852 1 U fxyy 65 0.172302 0.059852 1 U fxxx 620 71 0.059852 -0.172300 1 U fyyy 66 0.059852 -0.172300 1 U fxxy 621 622 Vector 4 Occ=1.000000D+00 E=-2.269910D+00 623 MO Center= 5.3D-14, 2.6D-14, 2.8D-09, r^2= 1.0D+00 624 Bfn. Coefficient Function Bfn. Coefficient Function 625 ---- ------------------- ------------ ---- ------------------- ------------ 626 111 0.454330 0.000000 1 U px 112 -0.000000 0.454327 1 U py 627 11 -0.414031 -0.000000 1 U pz 106 0.000000 -0.364617 1 U py 628 105 -0.364617 -0.000000 1 U px 14 -0.195618 -0.000000 1 U pz 629 164 -0.182401 -0.000000 1 U fxyy 161 -0.182401 -0.000000 1 U fxxx 630 167 0.000000 -0.182400 1 U fyyy 162 0.000000 -0.182400 1 U fxxy 631 632 Vector 5 Occ=1.000000D+00 E=-1.892160D+00 633 MO Center= -5.6D-15, -4.0D-15, -4.4D-11, r^2= 2.6D-01 634 Bfn. Coefficient Function Bfn. Coefficient Function 635 ---- ------------------- ------------ ---- ------------------- ------------ 636 113 0.653741 0.187721 1 U pz 9 0.391764 0.112495 1 U px 637 10 0.112494 -0.391762 1 U py 170 -0.286182 -0.082177 1 U fzzz 638 158 -0.280277 -0.080481 1 U fyyz 153 -0.280277 -0.080481 1 U fxxz 639 110 0.266114 0.076414 1 U pz 16 -0.068755 0.239440 1 U py 640 15 -0.239439 -0.068755 1 U px 163 -0.224434 -0.064446 1 U fxxz 641 642 Vector 6 Occ=1.000000D+00 E=-1.892160D+00 643 MO Center= 2.5D-15, -7.0D-15, 3.3D-08, r^2= 1.2D+00 644 Bfn. Coefficient Function Bfn. Coefficient Function 645 ---- ------------------- ------------ ---- ------------------- ------------ 646 17 0.680159 -0.000000 1 U pz 105 -0.407596 0.000000 1 U px 647 106 -0.000000 -0.407593 1 U py 74 -0.297746 0.000000 1 U fzzz 648 62 -0.291604 0.000000 1 U fyyz 57 -0.291603 0.000000 1 U fxxz 649 14 0.276868 -0.000000 1 U pz 112 0.000000 0.249116 1 U py 650 111 0.249115 -0.000000 1 U px 67 -0.233503 0.000000 1 U fxxz 651 652 Vector 7 Occ=1.000000D+00 E=-1.824368D+00 653 MO Center= -1.1D-14, 1.8D-15, -3.3D-08, r^2= 2.7D+00 654 Bfn. Coefficient Function Bfn. Coefficient Function 655 ---- ------------------- ------------ ---- ------------------- ------------ 656 2 0.403449 -0.000000 1 U s 87 -0.375591 0.000000 3 O s 657 76 -0.375591 0.000000 2 O s 86 0.331645 -0.000000 3 O s 658 75 0.331645 -0.000000 2 O s 1 0.277833 -0.000000 1 U s 659 3 0.244626 -0.000000 1 U s 4 -0.191461 -0.000000 1 U s 660 38 0.119482 -0.000000 1 U dzz 26 -0.107947 0.000000 1 U dzz 661 662 Vector 8 Occ=1.000000D+00 E=-1.824368D+00 663 MO Center= 8.5D-15, 1.8D-14, 1.3D-10, r^2= 5.6D-04 664 Bfn. Coefficient Function Bfn. Coefficient Function 665 ---- ------------------- ------------ ---- ------------------- ------------ 666 98 0.200544 0.350076 1 U s 183 -0.186697 -0.325903 3 O s 667 172 -0.186697 -0.325903 2 O s 182 0.164852 0.287771 3 O s 668 171 0.164852 0.287771 2 O s 97 0.138104 0.241078 1 U s 669 99 0.121598 0.212264 1 U s 100 -0.095170 -0.166132 1 U s 670 134 0.059392 0.103676 1 U dzz 122 -0.053658 -0.093666 1 U dzz 671 672 Vector 9 Occ=1.000000D+00 E=-1.544292D+00 673 MO Center= -3.2D-12, 7.7D-12, 4.2D-10, r^2= 4.5D-01 674 Bfn. Coefficient Function Bfn. Coefficient Function 675 ---- ------------------- ------------ ---- ------------------- ------------ 676 13 0.376014 0.054340 1 U py 12 0.054340 -0.376013 1 U px 677 15 0.049335 -0.341379 1 U px 16 0.341374 0.049334 1 U py 678 10 0.271670 0.039261 1 U py 9 0.039260 -0.271666 1 U px 679 108 0.217119 0.054145 1 U px 109 0.054145 -0.217119 1 U py 680 111 0.197121 0.049157 1 U px 112 0.049156 -0.197117 1 U py 681 682 Vector 10 Occ=1.000000D+00 E=-1.544292D+00 683 MO Center= -8.0D-13, -8.3D-12, 1.4D-10, r^2= 1.6D-01 684 Bfn. Coefficient Function Bfn. Coefficient Function 685 ---- ------------------- ------------ ---- ------------------- ------------ 686 109 -0.001005 0.379918 1 U py 108 -0.379918 -0.001005 1 U px 687 111 -0.344924 -0.000912 1 U px 112 -0.000912 0.344919 1 U py 688 106 -0.000726 0.274491 1 U py 105 -0.274487 -0.000726 1 U px 689 12 -0.021944 -0.222690 1 U px 13 0.222689 -0.021944 1 U py 690 15 -0.019923 -0.202179 1 U px 16 0.202174 -0.019923 1 U py 691 692 Vector 11 Occ=1.000000D+00 E=-1.381063D+00 693 MO Center= -1.6D-15, 2.1D-15, 7.9D-10, r^2= 1.6D-01 694 Bfn. Coefficient Function Bfn. Coefficient Function 695 ---- ------------------- ------------ ---- ------------------- ------------ 696 110 0.318772 0.307403 1 U pz 113 0.311573 0.300460 1 U pz 697 183 0.269239 0.259636 3 O s 172 -0.269239 -0.259636 2 O s 698 107 0.226962 0.218867 1 U pz 15 0.194266 0.187337 1 U px 699 16 0.187327 -0.194256 1 U py 182 -0.153372 -0.147902 3 O s 700 171 0.153372 0.147902 2 O s 170 -0.143568 -0.138447 1 U fzzz 701 702 Vector 12 Occ=1.000000D+00 E=-1.381063D+00 703 MO Center= -2.1D-15, 6.2D-15, 3.7D-09, r^2= 2.4D+00 704 Bfn. Coefficient Function Bfn. Coefficient Function 705 ---- ------------------- ------------ ---- ------------------- ------------ 706 14 0.442846 -0.000000 1 U pz 17 0.432844 -0.000000 1 U pz 707 87 0.374033 -0.000000 3 O s 76 -0.374033 0.000000 2 O s 708 11 0.315301 -0.000000 1 U pz 111 -0.269878 0.000000 1 U px 709 112 -0.000000 -0.269864 1 U py 86 -0.213068 0.000000 3 O s 710 75 0.213068 -0.000000 2 O s 74 -0.199448 0.000000 1 U fzzz 711 712 Vector 13 Occ=1.000000D+00 E=-1.171234D+00 713 MO Center= -1.4D-14, -1.4D-13, 8.2D-09, r^2= 1.0D+00 714 Bfn. Coefficient Function Bfn. Coefficient Function 715 ---- ------------------- ------------ ---- ------------------- ------------ 716 149 0.000000 -0.786460 1 U fyzz 146 -0.786256 0.000000 1 U fxzz 717 52 0.747578 0.000000 1 U fyyz 47 0.747553 -0.000000 1 U fxxz 718 54 -0.464490 -0.000000 1 U fzzz 17 -0.353346 -0.000000 1 U pz 719 57 0.278113 0.000000 1 U fxxz 62 0.278111 0.000000 1 U fyyz 720 142 0.000000 0.218148 1 U fxxy 141 0.217922 -0.000000 1 U fxxx 721 722 Vector 14 Occ=1.000000D+00 E=-1.171234D+00 723 MO Center= 2.7D-14, 6.4D-14, 1.2D-08, r^2= 4.8D-01 724 Bfn. Coefficient Function Bfn. Coefficient Function 725 ---- ------------------- ------------ ---- ------------------- ------------ 726 53 0.502060 -0.605355 1 U fyzz 50 0.605199 0.501930 1 U fxzz 727 148 0.575428 0.477238 1 U fyyz 143 0.575407 0.477222 1 U fxxz 728 150 -0.357528 -0.296521 1 U fzzz 113 -0.271978 -0.225569 1 U pz 729 153 0.214070 0.177542 1 U fxxz 158 0.214068 0.177540 1 U fyyz 730 46 -0.139261 0.167913 1 U fxxy 45 -0.167739 -0.139117 1 U fxxx 731 732 Vector 15 Occ=1.000000D+00 E=-1.122412D+00 733 MO Center= -2.6D-14, -2.2D-14, 1.4D-09, r^2= 1.4D+00 734 Bfn. Coefficient Function Bfn. Coefficient Function 735 ---- ------------------- ------------ ---- ------------------- ------------ 736 78 -0.101835 -0.264435 2 O py 89 0.101835 0.264435 3 O py 737 77 0.264289 -0.101778 2 O px 88 -0.264289 0.101778 3 O px 738 31 -0.095063 -0.246852 1 U dyz 29 0.246733 -0.095018 1 U dxz 739 81 -0.069212 -0.179723 2 O py 92 0.069212 0.179723 3 O py 740 80 0.179624 -0.069174 2 O px 91 -0.179624 0.069174 3 O px 741 742 Vector 16 Occ=1.000000D+00 E=-1.122412D+00 743 MO Center= 1.3D-14, 2.5D-13, 6.2D-09, r^2= 1.6D-01 744 Bfn. Coefficient Function Bfn. Coefficient Function 745 ---- ------------------- ------------ ---- ------------------- ------------ 746 174 -0.000000 0.283366 2 O py 185 0.000000 -0.283366 3 O py 747 173 0.283209 -0.000000 2 O px 184 -0.283209 0.000000 3 O px 748 127 -0.000000 0.264524 1 U dyz 125 0.264397 -0.000000 1 U dxz 749 177 -0.000000 0.192590 2 O py 188 0.000000 -0.192590 3 O py 750 176 0.192484 -0.000000 2 O px 187 -0.192484 0.000000 3 O px 751 752 Vector 17 Occ=1.000000D+00 E=-1.074683D+00 753 MO Center= 6.7D-11, -1.3D-09, 7.3D-09, r^2= 3.2D-02 754 Bfn. Coefficient Function Bfn. Coefficient Function 755 ---- ------------------- ------------ ---- ------------------- ------------ 756 125 0.290846 0.000478 1 U dxz 127 0.000478 -0.290556 1 U dyz 757 173 0.273598 0.000450 2 O px 184 -0.273598 -0.000450 3 O px 758 174 0.000450 -0.273420 2 O py 185 -0.000450 0.273420 3 O py 759 176 0.192525 0.000316 2 O px 187 -0.192525 -0.000316 3 O px 760 177 0.000316 -0.192399 2 O py 188 -0.000316 0.192399 3 O py 761 762 Vector 18 Occ=1.000000D+00 E=-1.074683D+00 763 MO Center= -2.3D-10, 1.3D-09, 2.9D-07, r^2= 1.5D+00 764 Bfn. Coefficient Function Bfn. Coefficient Function 765 ---- ------------------- ------------ ---- ------------------- ------------ 766 29 -0.033237 0.288941 1 U dxz 31 -0.288653 -0.033203 1 U dyz 767 77 -0.031266 0.271806 2 O px 88 0.031266 -0.271806 3 O px 768 78 -0.271629 -0.031245 2 O py 89 0.271629 0.031245 3 O py 769 80 -0.022001 0.191264 2 O px 91 0.022001 -0.191264 3 O px 770 81 -0.191139 -0.021986 2 O py 92 0.191138 0.021986 3 O py 771 772 Vector 19 Occ=1.000000D+00 E=-1.069391D+00 773 MO Center= -5.6D-11, 1.3D-09, -7.6D-09, r^2= 5.4D-02 774 Bfn. Coefficient Function Bfn. Coefficient Function 775 ---- ------------------- ------------ ---- ------------------- ------------ 776 49 -0.001259 0.775480 1 U fxyz 146 0.682349 0.001107 1 U fxzz 777 149 0.001107 -0.682187 1 U fyzz 52 0.387742 0.000629 1 U fyyz 778 47 -0.387738 -0.000629 1 U fxxz 156 0.337480 0.000548 1 U fxzz 779 159 0.000548 -0.337394 1 U fyzz 184 0.245690 0.000399 3 O px 780 173 0.245690 0.000399 2 O px 185 0.000399 -0.245626 3 O py 781 782 Vector 20 Occ=1.000000D+00 E=-1.069391D+00 783 MO Center= -1.8D-10, -1.3D-09, -2.9D-07, r^2= 1.1D+00 784 Bfn. Coefficient Function Bfn. Coefficient Function 785 ---- ------------------- ------------ ---- ------------------- ------------ 786 145 -0.774526 0.038476 1 U fxyz 50 0.033855 0.681510 1 U fxzz 787 53 -0.681347 0.033847 1 U fyzz 148 -0.019238 -0.387265 1 U fyyz 788 143 0.019238 0.387261 1 U fxxz 60 0.016744 0.337064 1 U fxzz 789 63 -0.336979 0.016740 1 U fyzz 88 0.012190 0.245388 3 O px 790 77 0.012190 0.245387 2 O px 89 -0.245324 0.012187 3 O py 791 792 Vector 21 Occ=1.000000D+00 E=-1.051530D+00 793 MO Center= -1.9D-15, -6.4D-14, -2.2D-09, r^2= 5.6D-02 794 Bfn. Coefficient Function Bfn. Coefficient Function 795 ---- ------------------- ------------ ---- ------------------- ------------ 796 186 0.040912 -0.405844 3 O pz 175 -0.040912 0.405844 2 O pz 797 98 -0.027466 0.272460 1 U s 128 0.027082 -0.268650 1 U dzz 798 178 -0.019083 0.189300 2 O pz 189 0.019083 -0.189300 3 O pz 799 122 0.017497 -0.173567 1 U dzz 183 -0.016414 0.162826 3 O s 800 172 -0.016414 0.162826 2 O s 134 -0.016206 0.160767 1 U dzz 801 802 Vector 22 Occ=1.000000D+00 E=-1.051530D+00 803 MO Center= 2.9D-15, -1.3D-13, -1.1D-08, r^2= 3.3D+00 804 Bfn. Coefficient Function Bfn. Coefficient Function 805 ---- ------------------- ------------ ---- ------------------- ------------ 806 90 -0.407901 0.000000 3 O pz 79 0.407901 -0.000000 2 O pz 807 2 0.273841 0.000000 1 U s 32 -0.270011 0.000000 1 U dzz 808 82 0.190260 0.000000 2 O pz 93 -0.190260 -0.000000 3 O pz 809 26 -0.174447 0.000000 1 U dzz 87 0.163651 -0.000000 3 O s 810 76 0.163651 -0.000000 2 O s 38 0.161582 -0.000000 1 U dzz 811 812 Vector 23 Occ=1.000000D+00 E=-1.008251D+00 813 MO Center= -7.7D-15, -3.4D-14, -9.7D-09, r^2= 5.8D-01 814 Bfn. Coefficient Function Bfn. Coefficient Function 815 ---- ------------------- ------------ ---- ------------------- ------------ 816 52 -0.628671 -0.000000 1 U fyyz 47 -0.628637 0.000001 1 U fxxz 817 54 0.445537 -0.000000 1 U fzzz 185 -0.000000 -0.247838 3 O py 818 174 -0.000000 -0.247838 2 O py 184 -0.247731 0.000000 3 O px 819 173 -0.247731 0.000000 2 O px 159 -0.000000 -0.212255 1 U fyzz 820 156 -0.212184 0.000000 1 U fxzz 11 -0.188632 0.000000 1 U pz 821 822 Vector 24 Occ=1.000000D+00 E=-1.008251D+00 823 MO Center= 1.1D-14, 3.3D-14, -1.1D-08, r^2= 9.4D-01 824 Bfn. Coefficient Function Bfn. Coefficient Function 825 ---- ------------------- ------------ ---- ------------------- ------------ 826 148 0.510294 -0.367188 1 U fyyz 143 0.510267 -0.367168 1 U fxxz 827 150 -0.361644 0.260225 1 U fzzz 89 0.144755 0.201171 3 O py 828 78 0.144755 0.201171 2 O py 88 -0.201084 0.144692 3 O px 829 77 -0.201084 0.144692 2 O px 63 0.123972 0.172288 1 U fyzz 830 60 -0.172230 0.123930 1 U fxzz 107 0.153113 -0.110174 1 U pz 831 832 Vector 25 Occ=0.000000D+00 E=-5.286718D-01 833 MO Center= 6.6D-11, 9.8D-11, 3.6D-10, r^2= 2.6D-01 834 Bfn. Coefficient Function Bfn. Coefficient Function 835 ---- ------------------- ------------ ---- ------------------- ------------ 836 49 -0.004408 1.932082 1 U fxyz 47 -0.966157 -0.002209 1 U fxxz 837 52 0.965910 0.002199 1 U fyyz 146 0.578472 0.001322 1 U fxzz 838 149 0.001317 -0.578272 1 U fyzz 145 0.436766 -0.296198 1 U fxyz 839 59 -0.000847 0.371167 1 U fxyz 143 -0.148116 -0.218439 1 U fxxz 840 148 0.148079 0.218322 1 U fyyz 57 -0.185635 -0.000426 1 U fxxz 841 842 Vector 26 Occ=0.000000D+00 E=-5.286718D-01 843 MO Center= 1.1D-10, -2.9D-11, 2.7D-10, r^2= 4.5D-01 844 Bfn. Coefficient Function Bfn. Coefficient Function 845 ---- ------------------- ------------ ---- ------------------- ------------ 846 145 1.806349 0.685614 1 U fxyz 143 0.342844 -0.903284 1 U fxxz 847 148 -0.342765 0.903050 1 U fyyz 50 0.205273 -0.540828 1 U fxzz 848 53 0.540639 0.205206 1 U fyzz 49 0.432601 -0.302248 1 U fxyz 849 155 0.347012 0.131711 1 U fxyz 47 0.151170 0.216337 1 U fxxz 850 52 -0.151074 -0.216260 1 U fyyz 153 0.065872 -0.173556 1 U fxxz 851 852 Vector 27 Occ=0.000000D+00 E=-4.999465D-01 853 MO Center= -4.1D-12, -4.8D-13, 6.1D-11, r^2= 7.0D-02 854 Bfn. Coefficient Function Bfn. Coefficient Function 855 ---- ------------------- ------------ ---- ------------------- ------------ 856 144 -1.385036 0.009725 1 U fxyy 142 0.009724 1.384973 1 U fxxy 857 49 0.007147 1.017974 1 U fxyz 52 -0.509230 0.003575 1 U fyyz 858 47 0.508780 -0.003573 1 U fxxz 147 -0.003242 -0.461702 1 U fyyy 859 141 0.461638 -0.003241 1 U fxxx 154 -0.262819 0.001845 1 U fxyy 860 152 0.001845 0.262745 1 U fxxy 59 0.001541 0.219518 1 U fxyz 861 862 Vector 28 Occ=0.000000D+00 E=-4.999465D-01 863 MO Center= -1.2D-12, 4.0D-12, 4.3D-14, r^2= 3.2D-01 864 Bfn. Coefficient Function Bfn. Coefficient Function 865 ---- ------------------- ------------ ---- ------------------- ------------ 866 48 -0.752262 -1.162979 1 U fxyy 46 1.162926 -0.752227 1 U fxxy 867 145 -0.854767 0.552898 1 U fxyz 148 0.276581 0.427587 1 U fyyz 868 143 -0.276336 -0.427210 1 U fxxz 51 -0.387679 0.250767 1 U fyyy 869 45 0.250732 0.387626 1 U fxxx 58 -0.142746 -0.220682 1 U fxyy 870 56 0.220620 -0.142706 1 U fxxy 155 -0.184323 0.119228 1 U fxyz 871 872 Vector 29 Occ=0.000000D+00 E=-4.150190D-01 873 MO Center= -5.4D-13, 7.2D-16, 4.0D-09, r^2= 4.4D+00 874 Bfn. Coefficient Function Bfn. Coefficient Function 875 ---- ------------------- ------------ ---- ------------------- ------------ 876 3 0.777777 -0.000000 1 U s 4 -0.559948 0.000000 1 U s 877 1 0.389734 -0.000000 1 U s 2 0.351226 -0.000000 1 U s 878 33 -0.194649 -0.000000 1 U dxx 36 -0.194515 0.000000 1 U dyy 879 27 -0.178810 -0.000000 1 U dxx 30 -0.178686 0.000000 1 U dyy 880 39 -0.095568 -0.000000 1 U dxx 42 -0.095528 0.000000 1 U dyy 881 882 Vector 30 Occ=0.000000D+00 E=-4.150190D-01 883 MO Center= 1.3D-13, 3.0D-13, 2.0D-10, r^2= 3.0D-03 884 Bfn. Coefficient Function Bfn. Coefficient Function 885 ---- ------------------- ------------ ---- ------------------- ------------ 886 99 -0.253872 -0.735178 1 U s 100 0.182771 0.529279 1 U s 887 97 -0.127212 -0.368388 1 U s 98 -0.114643 -0.331990 1 U s 888 129 0.063535 0.183987 1 U dxx 132 0.063491 0.183861 1 U dyy 889 123 0.058365 0.169016 1 U dxx 126 0.058324 0.168899 1 U dyy 890 135 0.031194 0.090333 1 U dxx 138 0.031181 0.090296 1 U dyy 891 892 Vector 31 Occ=0.000000D+00 E=-4.098876D-01 893 MO Center= -4.7D-13, 5.9D-12, -1.9D-10, r^2= 1.3D+00 894 Bfn. Coefficient Function Bfn. Coefficient Function 895 ---- ------------------- ------------ ---- ------------------- ------------ 896 34 -0.000695 0.507516 1 U dxy 28 -0.000679 0.495887 1 U dxy 897 36 0.253804 0.000348 1 U dyy 33 -0.253712 -0.000348 1 U dxx 898 22 -0.000341 0.249132 1 U dxy 30 0.247982 0.000340 1 U dyy 899 27 -0.247906 -0.000340 1 U dxx 40 -0.000217 0.158488 1 U dxy 900 24 0.124581 0.000171 1 U dyy 21 -0.124551 -0.000171 1 U dxx 901 902 Vector 32 Occ=0.000000D+00 E=-4.098876D-01 903 MO Center= 2.5D-12, -5.1D-12, -1.5D-10, r^2= 3.7D-02 904 Bfn. Coefficient Function Bfn. Coefficient Function 905 ---- ------------------- ------------ ---- ------------------- ------------ 906 130 -0.490768 -0.129305 1 U dxy 124 -0.479523 -0.126342 1 U dxy 907 132 0.064664 -0.245429 1 U dyy 129 -0.064641 0.245340 1 U dxx 908 118 -0.240911 -0.063474 1 U dxy 126 0.063181 -0.239798 1 U dyy 909 123 -0.063161 0.239725 1 U dxx 136 -0.153258 -0.040380 1 U dxy 910 120 0.031741 -0.120470 1 U dyy 117 -0.031733 0.120441 1 U dxx 911 912 Vector 33 Occ=0.000000D+00 E=-3.973847D-01 913 MO Center= 2.8D-13, -2.5D-13, -1.8D-09, r^2= 9.0D-01 914 Bfn. Coefficient Function Bfn. Coefficient Function 915 ---- ------------------- ------------ ---- ------------------- ------------ 916 146 -1.056445 -0.000000 1 U fxzz 149 0.000000 -1.056441 1 U fyzz 917 112 -0.000000 0.542576 1 U py 111 0.542575 0.000000 1 U px 918 17 0.317890 0.000000 1 U pz 11 -0.308596 -0.000000 1 U pz 919 156 -0.287196 -0.000000 1 U fxzz 159 0.000000 -0.287186 1 U fyzz 920 90 -0.235394 -0.000000 3 O pz 79 -0.235394 -0.000000 2 O pz 921 922 Vector 34 Occ=0.000000D+00 E=-3.973847D-01 923 MO Center= 9.4D-14, -2.2D-13, 2.3D-10, r^2= 1.0D+00 924 Bfn. Coefficient Function Bfn. Coefficient Function 925 ---- ------------------- ------------ ---- ------------------- ------------ 926 50 1.034248 -0.215422 1 U fxzz 53 -0.215422 -1.034245 1 U fyzz 927 16 0.110638 0.531176 1 U py 15 -0.531175 0.110638 1 U px 928 113 0.311211 -0.064822 1 U pz 107 -0.302112 0.062927 1 U pz 929 60 0.281162 -0.058563 1 U fxzz 63 -0.058561 -0.281151 1 U fyzz 930 186 -0.230449 0.048000 3 O pz 175 -0.230449 0.048000 2 O pz 931 932 Vector 35 Occ=0.000000D+00 E=-3.771445D-01 933 MO Center= -4.6D-14, 2.4D-13, 2.8D-16, r^2= 7.9D-07 934 Bfn. Coefficient Function Bfn. Coefficient Function 935 ---- ------------------- ------------ ---- ------------------- ------------ 936 130 0.397262 0.462466 1 U dxy 124 0.280351 0.326367 1 U dxy 937 132 0.231237 -0.198634 1 U dyy 129 -0.231229 0.198627 1 U dxx 938 126 0.163186 -0.140178 1 U dyy 123 -0.163180 0.140173 1 U dxx 939 136 0.136298 0.158669 1 U dxy 118 0.116059 0.135108 1 U dxy 940 138 0.079337 -0.068151 1 U dyy 135 -0.079331 0.068146 1 U dxx 941 942 Vector 36 Occ=0.000000D+00 E=-3.771445D-01 943 MO Center= 2.2D-13, 5.3D-14, 5.5D-10, r^2= 1.6D+00 944 Bfn. Coefficient Function Bfn. Coefficient Function 945 ---- ------------------- ------------ ---- ------------------- ------------ 946 34 -0.000988 -0.609665 1 U dxy 28 -0.000697 -0.430246 1 U dxy 947 36 0.304838 -0.000494 1 U dyy 33 -0.304827 0.000494 1 U dxx 948 30 0.215127 -0.000348 1 U dyy 27 -0.215119 0.000348 1 U dxx 949 40 -0.000339 -0.209171 1 U dxy 22 -0.000289 -0.178112 1 U dxy 950 42 0.104590 -0.000169 1 U dyy 39 -0.104582 0.000169 1 U dxx 951 952 Vector 37 Occ=0.000000D+00 E=-2.798559D-01 953 MO Center= -2.6D-14, -1.6D-13, 1.4D-09, r^2= 4.0D+00 954 Bfn. Coefficient Function Bfn. Coefficient Function 955 ---- ------------------- ------------ ---- ------------------- ------------ 956 18 0.348696 0.294378 1 U px 19 -0.294356 0.348670 1 U py 957 145 -0.262492 0.310926 1 U fxyz 53 0.196108 -0.232293 1 U fyzz 958 50 -0.232250 -0.196072 1 U fxzz 68 0.212797 0.179648 1 U fxyy 959 65 0.212790 0.179642 1 U fxxx 71 -0.179633 0.212779 1 U fyyy 960 66 -0.179627 0.212772 1 U fxxy 143 0.155467 0.131249 1 U fxxz 961 962 Vector 38 Occ=0.000000D+00 E=-2.798559D-01 963 MO Center= -1.0D-13, -3.9D-14, -1.0D-11, r^2= 2.1D-02 964 Bfn. Coefficient Function Bfn. Coefficient Function 965 ---- ------------------- ------------ ---- ------------------- ------------ 966 114 -0.001007 -0.456340 1 U px 115 -0.456306 0.001007 1 U py 967 49 0.406911 -0.000898 1 U fxyz 149 0.304003 -0.000671 1 U fyzz 968 146 0.000671 0.303947 1 U fxzz 164 -0.000614 -0.278488 1 U fxyy 969 161 -0.000614 -0.278479 1 U fxxx 167 -0.278465 0.000614 1 U fyyy 970 162 -0.278456 0.000614 1 U fxxy 47 0.000449 0.203460 1 U fxxz 971 972 Vector 39 Occ=0.000000D+00 E=-2.672113D-01 973 MO Center= -3.2D-13, 2.2D-13, 3.3D-09, r^2= 1.2D+00 974 Bfn. Coefficient Function Bfn. Coefficient Function 975 ---- ------------------- ------------ ---- ------------------- ------------ 976 146 0.623637 -0.000001 1 U fxzz 149 0.000001 0.623625 1 U fyzz 977 115 0.000000 0.459431 1 U py 114 0.459393 -0.000001 1 U px 978 20 0.287827 -0.000000 1 U pz 162 0.000000 0.181155 1 U fxxy 979 167 0.000000 0.181152 1 U fyyy 161 0.181135 -0.000000 1 U fxxx 980 164 0.181132 -0.000000 1 U fxyy 141 -0.169091 0.000000 1 U fxxx 981 982 Vector 40 Occ=0.000000D+00 E=-2.672113D-01 983 MO Center= 1.5D-14, -2.7D-13, 5.9D-09, r^2= 3.1D+00 984 Bfn. Coefficient Function Bfn. Coefficient Function 985 ---- ------------------- ------------ ---- ------------------- ------------ 986 50 -0.061305 0.620617 1 U fxzz 53 0.620605 0.061304 1 U fyzz 987 19 0.457206 0.045163 1 U py 18 -0.045159 0.457168 1 U px 988 116 0.028294 -0.286433 1 U pz 66 0.180277 0.017808 1 U fxxy 989 71 0.180274 0.017808 1 U fyyy 65 -0.017806 0.180258 1 U fxxx 990 68 -0.017806 0.180254 1 U fxyy 45 0.016622 -0.168272 1 U fxxx 991 992 Vector 41 Occ=0.000000D+00 E=-2.586655D-01 993 MO Center= -1.9D-11, -1.0D-11, -4.5D-10, r^2= 5.6D-01 994 Bfn. Coefficient Function Bfn. Coefficient Function 995 ---- ------------------- ------------ ---- ------------------- ------------ 996 49 0.000416 -1.923184 1 U fxyz 47 -0.961591 -0.000208 1 U fxxz 997 52 0.961591 0.000208 1 U fyyz 59 0.000146 -0.675312 1 U fxyz 998 144 -0.555423 -0.000125 1 U fxyy 142 -0.000116 0.555401 1 U fxxy 999 69 0.000112 -0.519239 1 U fxyz 62 0.337660 0.000073 1 U fyyz 1000 57 -0.337651 -0.000073 1 U fxxz 72 0.259623 0.000056 1 U fyyz 1001 1002 Vector 42 Occ=0.000000D+00 E=-2.586655D-01 1003 MO Center= 6.3D-12, 2.1D-11, -3.7D-12, r^2= 1.1D-01 1004 Bfn. Coefficient Function Bfn. Coefficient Function 1005 ---- ------------------- ------------ ---- ------------------- ------------ 1006 145 1.488848 -1.217362 1 U fxyz 143 0.608680 0.744423 1 U fxxz 1007 148 -0.608680 -0.744423 1 U fyyz 155 0.522798 -0.427468 1 U fxyz 1008 48 -0.351582 -0.429982 1 U fxyy 46 0.429971 -0.351561 1 U fxxy 1009 165 0.401973 -0.328674 1 U fxyz 158 -0.213737 -0.261402 1 U fyyz 1010 153 0.213731 0.261395 1 U fxxz 168 -0.164339 -0.200989 1 U fyyz 1011 1012 Vector 43 Occ=0.000000D+00 E=-2.529179D-01 1013 MO Center= 4.0D-15, -5.1D-15, 4.1D-19, r^2= 5.0D-02 1014 Bfn. Coefficient Function Bfn. Coefficient Function 1015 ---- ------------------- ------------ ---- ------------------- ------------ 1016 142 -0.768986 1.013766 1 U fxxy 144 1.013761 0.768982 1 U fxyy 1017 147 0.256331 -0.337925 1 U fyyy 141 -0.337918 -0.256325 1 U fxxx 1018 152 -0.248422 0.327499 1 U fxxy 154 0.327490 0.248416 1 U fxyy 1019 48 0.244106 -0.272180 1 U fxyy 46 -0.272148 -0.244078 1 U fxxy 1020 162 -0.201785 0.266016 1 U fxxy 164 0.265997 0.201770 1 U fxyy 1021 1022 Vector 44 Occ=0.000000D+00 E=-2.529179D-01 1023 MO Center= 2.3D-14, -6.7D-14, 2.4D-18, r^2= 6.1D-01 1024 Bfn. Coefficient Function Bfn. Coefficient Function 1025 ---- ------------------- ------------ ---- ------------------- ------------ 1026 46 -0.740705 -1.034610 1 U fxxy 48 1.034604 -0.740701 1 U fxyy 1027 51 0.246904 0.344873 1 U fyyy 45 -0.344866 0.246899 1 U fxxx 1028 56 -0.239286 -0.334232 1 U fxxy 58 0.334224 -0.239280 1 U fxyy 1029 144 -0.236498 -0.278816 1 U fxyy 142 0.278782 -0.236471 1 U fxxy 1030 66 -0.194364 -0.271486 1 U fxxy 68 0.271466 -0.194350 1 U fxyy 1031 1032 Vector 45 Occ=0.000000D+00 E=-2.252740D-01 1033 MO Center= 6.7D-10, 2.8D-09, -9.1D-09, r^2= 1.2D+00 1034 Bfn. Coefficient Function Bfn. Coefficient Function 1035 ---- ------------------- ------------ ---- ------------------- ------------ 1036 139 -0.000002 -0.854594 1 U dyz 137 -0.854402 -0.000002 1 U dxz 1037 5 -0.684117 0.000000 1 U s 133 -0.000001 -0.650446 1 U dyz 1038 131 -0.650312 -0.000002 1 U dxz 127 -0.000001 -0.492864 1 U dyz 1039 125 -0.492778 -0.000001 1 U dxz 191 -0.000001 -0.326083 3 O py 1040 180 0.000001 0.326083 2 O py 190 -0.326022 -0.000001 3 O px 1041 1042 Vector 46 Occ=0.000000D+00 E=-2.252740D-01 1043 MO Center= -6.7D-10, -2.8D-09, -4.7D-09, r^2= 1.6D+00 1044 Bfn. Coefficient Function Bfn. Coefficient Function 1045 ---- ------------------- ------------ ---- ------------------- ------------ 1046 43 0.830225 -0.202629 1 U dyz 41 0.202588 0.830037 1 U dxz 1047 101 -0.162210 -0.664608 1 U s 37 0.631898 -0.154225 1 U dyz 1048 35 0.154196 0.631767 1 U dxz 31 0.478810 -0.116861 1 U dyz 1049 29 0.116843 0.478725 1 U dxz 95 0.316785 -0.077316 3 O py 1050 84 -0.316785 0.077316 2 O py 94 0.077303 0.316724 3 O px 1051 1052 Vector 47 Occ=0.000000D+00 E=-2.153653D-01 1053 MO Center= 2.1D-13, 3.3D-13, 2.3D-08, r^2= 9.5D+00 1054 Bfn. Coefficient Function Bfn. Coefficient Function 1055 ---- ------------------- ------------ ---- ------------------- ------------ 1056 20 -1.242193 0.000002 1 U pz 85 0.347049 -0.000000 2 O pz 1057 96 0.347049 -0.000000 3 O pz 115 0.000000 0.330041 1 U py 1058 114 0.330029 -0.000000 1 U px 17 0.267456 -0.000000 1 U pz 1059 67 -0.231052 0.000000 1 U fxxz 72 -0.231047 0.000000 1 U fyyz 1060 14 0.226926 -0.000000 1 U pz 111 -0.223792 0.000000 1 U px 1061 1062 Vector 48 Occ=0.000000D+00 E=-2.153653D-01 1063 MO Center= -1.8D-15, 2.3D-14, -3.8D-10, r^2= 8.3D-01 1064 Bfn. Coefficient Function Bfn. Coefficient Function 1065 ---- ------------------- ------------ ---- ------------------- ------------ 1066 116 1.145731 -0.479941 1 U pz 181 -0.320099 0.134088 2 O pz 1067 192 -0.320099 0.134088 3 O pz 19 -0.127517 -0.304412 1 U py 1068 18 0.304400 -0.127512 1 U px 113 -0.246687 0.103336 1 U pz 1069 163 0.213109 -0.089271 1 U fxxz 168 0.213105 -0.089269 1 U fyyz 1070 110 -0.209305 0.087677 1 U pz 15 -0.206414 0.086466 1 U px 1071 1072 Vector 49 Occ=0.000000D+00 E=-1.947537D-01 1073 MO Center= -2.8D-13, -2.1D-12, -6.2D-10, r^2= 2.5D-01 1074 Bfn. Coefficient Function Bfn. Coefficient Function 1075 ---- ------------------- ------------ ---- ------------------- ------------ 1076 101 3.883920 0.377704 1 U s 100 1.206614 0.117341 1 U s 1077 132 -0.997959 -0.097050 1 U dyy 129 -0.997929 -0.097047 1 U dxx 1078 138 -0.968832 -0.094217 1 U dyy 135 -0.968504 -0.094186 1 U dxx 1079 140 -0.916153 -0.089094 1 U dzz 134 -0.774050 -0.075275 1 U dzz 1080 99 -0.577315 -0.056143 1 U s 43 0.043538 -0.447740 1 U dyz 1081 1082 Vector 50 Occ=0.000000D+00 E=-1.947537D-01 1083 MO Center= -1.8D-12, -2.9D-11, -6.9D-09, r^2= 1.6D+01 1084 Bfn. Coefficient Function Bfn. Coefficient Function 1085 ---- ------------------- ------------ ---- ------------------- ------------ 1086 5 -3.902242 0.000000 1 U s 4 -1.212306 0.000000 1 U s 1087 36 1.002667 0.000000 1 U dyy 33 1.002636 -0.000000 1 U dxx 1088 42 0.973402 0.000000 1 U dyy 39 0.973073 -0.000000 1 U dxx 1089 44 0.920474 -0.000000 1 U dzz 38 0.777702 0.000000 1 U dzz 1090 3 0.580039 -0.000000 1 U s 139 -0.000004 0.449852 1 U dyz 1091 1092 Vector 51 Occ=0.000000D+00 E=-1.945521D-01 1093 MO Center= -2.8D-10, 5.4D-09, 7.2D-09, r^2= 9.4D-01 1094 Bfn. Coefficient Function Bfn. Coefficient Function 1095 ---- ------------------- ------------ ---- ------------------- ------------ 1096 137 -1.175931 -0.001850 1 U dxz 139 -0.001850 1.173947 1 U dyz 1097 41 0.040889 -0.816453 1 U dxz 43 0.816419 0.040888 1 U dyz 1098 131 -0.524037 -0.000825 1 U dxz 133 -0.000825 0.523204 1 U dyz 1099 179 0.369453 0.000581 2 O px 190 -0.369453 -0.000581 3 O px 1100 180 0.000581 -0.368855 2 O py 191 -0.000581 0.368855 3 O py 1101 1102 Vector 52 Occ=0.000000D+00 E=-1.945521D-01 1103 MO Center= 3.0D-09, -4.5D-09, 1.4D-08, r^2= 1.8D+00 1104 Bfn. Coefficient Function Bfn. Coefficient Function 1105 ---- ------------------- ------------ ---- ------------------- ------------ 1106 41 0.366185 -1.117464 1 U dxz 43 1.115580 0.365564 1 U dyz 1107 137 0.788251 0.216627 1 U dxz 139 0.216618 -0.788219 1 U dyz 1108 35 0.163185 -0.497982 1 U dxz 37 0.497191 0.162924 1 U dyz 1109 83 -0.115047 0.351083 2 O px 94 0.115047 -0.351083 3 O px 1110 84 -0.350516 -0.114860 2 O py 95 0.350516 0.114860 3 O py 1111 1112 Vector 53 Occ=0.000000D+00 E=-1.844034D-01 1113 MO Center= -7.2D-10, -4.0D-09, -3.8D-09, r^2= 4.4D-01 1114 Bfn. Coefficient Function Bfn. Coefficient Function 1115 ---- ------------------- ------------ ---- ------------------- ------------ 1116 149 -0.005528 1.092526 1 U fyzz 146 -1.092514 -0.005529 1 U fxzz 1117 49 -0.004241 0.838176 1 U fxyz 114 -0.468080 -0.002368 1 U px 1118 115 -0.002369 0.468072 1 U py 50 -0.080309 -0.440176 1 U fxzz 1119 53 0.440171 -0.080310 1 U fyzz 69 -0.002226 0.439868 1 U fxyz 1120 52 0.419099 0.002120 1 U fyyz 47 -0.419081 -0.002121 1 U fxxz 1121 1122 Vector 54 Occ=0.000000D+00 E=-1.844034D-01 1123 MO Center= 3.7D-09, 1.9D-09, -1.7D-08, r^2= 1.4D+00 1124 Bfn. Coefficient Function Bfn. Coefficient Function 1125 ---- ------------------- ------------ ---- ------------------- ------------ 1126 53 0.873875 -0.655733 1 U fyzz 50 -0.655727 -0.873865 1 U fxzz 1127 145 -0.670429 0.503073 1 U fxyz 18 -0.280941 -0.374402 1 U px 1128 19 0.374395 -0.280937 1 U py 146 0.401285 -0.197926 1 U fxzz 1129 149 -0.197923 -0.401281 1 U fyzz 165 -0.351836 0.264009 1 U fxyz 1130 148 -0.251542 -0.335224 1 U fyyz 143 0.251533 0.335209 1 U fxxz 1131 1132 Vector 55 Occ=0.000000D+00 E=-1.476437D-01 1133 MO Center= -2.0D-11, 3.9D-10, 4.5D-10, r^2= 2.7D+00 1134 Bfn. Coefficient Function Bfn. Coefficient Function 1135 ---- ------------------- ------------ ---- ------------------- ------------ 1136 40 -0.001408 0.948271 1 U dxy 136 0.933722 0.046998 1 U dxy 1137 137 0.658328 0.000977 1 U dxz 139 0.000977 -0.656829 1 U dyz 1138 41 0.032629 -0.648207 1 U dxz 43 0.646779 0.032555 1 U dyz 1139 39 -0.474270 -0.000704 1 U dxx 42 0.473999 0.000704 1 U dyy 1140 135 0.023506 -0.466989 1 U dxx 138 -0.023493 0.466736 1 U dyy 1141 1142 Vector 56 Occ=0.000000D+00 E=-1.476437D-01 1143 MO Center= -2.4D-10, -3.1D-10, 4.5D-10, r^2= 2.7D+00 1144 Bfn. Coefficient Function Bfn. Coefficient Function 1145 ---- ------------------- ------------ ---- ------------------- ------------ 1146 136 0.902399 -0.291369 1 U dxy 40 -0.330325 -0.874603 1 U dxy 1147 41 -0.202280 -0.626482 1 U dxz 43 0.625055 -0.201821 1 U dyz 1148 137 -0.607165 0.229319 1 U dxz 139 0.228812 0.605828 1 U dyz 1149 135 -0.145726 -0.451327 1 U dxx 138 0.145643 0.451069 1 U dyy 1150 39 0.437422 -0.165208 1 U dxx 42 -0.437185 0.165118 1 U dyy 1151 1152 Vector 57 Occ=0.000000D+00 E=-1.434100D-01 1153 MO Center= 2.6D-12, 3.0D-12, 6.8D-08, r^2= 5.2D+00 1154 Bfn. Coefficient Function Bfn. Coefficient Function 1155 ---- ------------------- ------------ ---- ------------------- ------------ 1156 43 1.492874 -1.137266 1 U dyz 41 1.136582 1.491979 1 U dxz 1157 101 -0.645018 -0.846707 1 U s 100 -0.527148 -0.691981 1 U s 1158 37 -0.496245 0.378038 1 U dyz 35 -0.377820 -0.495960 1 U dxz 1159 138 0.243938 0.320213 1 U dyy 135 0.243561 0.319721 1 U dxx 1160 140 0.239353 0.314196 1 U dzz 99 0.235772 0.309495 1 U s 1161 1162 Vector 58 Occ=0.000000D+00 E=-1.434100D-01 1163 MO Center= -3.4D-12, -3.1D-12, 2.0D-08, r^2= 4.6D-01 1164 Bfn. Coefficient Function Bfn. Coefficient Function 1165 ---- ------------------- ------------ ---- ------------------- ------------ 1166 139 0.000001 -1.876712 1 U dyz 137 -1.875585 0.000001 1 U dxz 1167 5 -1.064406 0.000000 1 U s 4 -0.869898 0.000000 1 U s 1168 133 -0.000000 0.623836 1 U dyz 131 0.623478 -0.000000 1 U dxz 1169 42 0.402544 0.000001 1 U dyy 39 0.401925 -0.000001 1 U dxx 1170 44 0.394979 -0.000000 1 U dzz 3 0.389071 -0.000000 1 U s 1171 1172 Vector 59 Occ=0.000000D+00 E=-1.418474D-01 1173 MO Center= 1.5D-12, -5.1D-13, -6.5D-08, r^2= 2.4D+00 1174 Bfn. Coefficient Function Bfn. Coefficient Function 1175 ---- ------------------- ------------ ---- ------------------- ------------ 1176 113 1.270874 -0.855797 1 U pz 163 -1.119571 0.753911 1 U fxxz 1177 168 -1.119553 0.753899 1 U fyyz 170 -0.897571 0.604418 1 U fzzz 1178 116 0.783968 -0.527918 1 U pz 18 -0.528109 0.355624 1 U px 1179 19 0.355620 0.528103 1 U py 68 0.483150 -0.325349 1 U fxyy 1180 65 0.483133 -0.325338 1 U fxxx 71 -0.325334 -0.483127 1 U fyyy 1181 1182 Vector 60 Occ=0.000000D+00 E=-1.418474D-01 1183 MO Center= -2.1D-12, -5.7D-14, -2.1D-08, r^2= 6.6D+00 1184 Bfn. Coefficient Function Bfn. Coefficient Function 1185 ---- ------------------- ------------ ---- ------------------- ------------ 1186 17 1.532159 -0.000002 1 U pz 67 -1.349749 0.000002 1 U fxxz 1187 72 -1.349727 0.000002 1 U fyyz 74 -1.082107 0.000001 1 U fzzz 1188 20 0.945147 -0.000001 1 U pz 114 0.636685 -0.000001 1 U px 1189 115 0.000001 0.636678 1 U py 164 -0.582482 0.000001 1 U fxyy 1190 161 -0.582462 0.000001 1 U fxxx 167 -0.000001 -0.582455 1 U fyyy 1191 1192 Vector 61 Occ=0.000000D+00 E=-1.319569D-01 1193 MO Center= 1.7D-14, -4.3D-14, 2.0D-14, r^2= 2.0D-04 1194 Bfn. Coefficient Function Bfn. Coefficient Function 1195 ---- ------------------- ------------ ---- ------------------- ------------ 1196 136 1.571938 -0.288195 1 U dxy 130 -0.839598 0.153930 1 U dxy 1197 135 0.144100 0.785984 1 U dxx 138 -0.144095 -0.785955 1 U dyy 1198 132 0.076965 0.419802 1 U dyy 129 -0.076964 -0.419796 1 U dxx 1199 124 -0.162545 0.029801 1 U dxy 118 -0.145939 0.026756 1 U dxy 1200 126 0.014900 0.081274 1 U dyy 123 -0.014900 -0.081271 1 U dxx 1201 1202 Vector 62 Occ=0.000000D+00 E=-1.319569D-01 1203 MO Center= 5.6D-14, 3.2D-14, 5.6D-10, r^2= 5.5D+00 1204 Bfn. Coefficient Function Bfn. Coefficient Function 1205 ---- ------------------- ------------ ---- ------------------- ------------ 1206 40 -0.002562 -1.598136 1 U dxy 34 0.001368 0.853591 1 U dxy 1207 39 -0.799084 0.001281 1 U dxx 42 0.799053 -0.001281 1 U dyy 1208 36 -0.426799 0.000684 1 U dyy 33 0.426793 -0.000684 1 U dxx 1209 28 0.000265 0.165254 1 U dxy 22 0.000238 0.148371 1 U dxy 1210 30 -0.082628 0.000132 1 U dyy 27 0.082626 -0.000132 1 U dxx 1211 1212 Vector 63 Occ=0.000000D+00 E=-1.239550D-01 1213 MO Center= -5.6D-11, 1.1D-09, 1.3D-09, r^2= 1.8D+00 1214 Bfn. Coefficient Function Bfn. Coefficient Function 1215 ---- ------------------- ------------ ---- ------------------- ------------ 1216 137 -1.102173 -0.001883 1 U dxz 139 -0.001883 1.102108 1 U dyz 1217 131 0.796843 0.001361 1 U dxz 133 0.001361 -0.796731 1 U dyz 1218 41 0.032662 -0.653667 1 U dxz 43 0.653623 0.032660 1 U dyz 1219 40 -0.001101 0.644921 1 U dxy 35 -0.023614 0.472577 1 U dxz 1220 37 -0.472522 -0.023611 1 U dyz 34 0.000662 -0.387360 1 U dxy 1221 1222 Vector 64 Occ=0.000000D+00 E=-1.239550D-01 1223 MO Center= 1.6D-10, -1.1D-09, 3.2D-09, r^2= 2.9D+00 1224 Bfn. Coefficient Function Bfn. Coefficient Function 1225 ---- ------------------- ------------ ---- ------------------- ------------ 1226 41 -0.109948 1.096677 1 U dxz 43 -1.096612 -0.109942 1 U dyz 1227 35 0.079490 -0.792869 1 U dxz 37 0.792758 0.079479 1 U dyz 1228 137 -0.653608 -0.033824 1 U dxz 139 -0.033822 0.653564 1 U dyz 1229 136 0.641705 0.064335 1 U dxy 131 0.472534 0.024454 1 U dxz 1230 133 0.024451 -0.472479 1 U dyz 130 -0.385428 -0.038642 1 U dxy 1231 1232 Vector 65 Occ=0.000000D+00 E=-1.085633D-01 1233 MO Center= 6.8D-12, 4.9D-12, 1.7D-08, r^2= 1.2D+01 1234 Bfn. Coefficient Function Bfn. Coefficient Function 1235 ---- ------------------- ------------ ---- ------------------- ------------ 1236 44 2.340762 -0.000000 1 U dzz 4 -1.622498 0.000000 1 U s 1237 5 -0.721844 0.000000 1 U s 36 0.696231 -0.000000 1 U dyy 1238 33 0.696220 0.000000 1 U dxx 96 0.409047 0.000000 3 O pz 1239 85 -0.409047 -0.000000 2 O pz 42 -0.385201 0.000000 1 U dyy 1240 39 -0.385182 -0.000000 1 U dxx 3 0.268951 -0.000000 1 U s 1241 1242 Vector 66 Occ=0.000000D+00 E=-1.085633D-01 1243 MO Center= -7.0D-12, -4.7D-12, -1.4D-10, r^2= 1.3D-03 1244 Bfn. Coefficient Function Bfn. Coefficient Function 1245 ---- ------------------- ------------ ---- ------------------- ------------ 1246 140 1.935395 1.316592 1 U dzz 100 -1.341518 -0.912595 1 U s 1247 101 -0.596837 -0.406010 1 U s 132 0.575660 0.391604 1 U dyy 1248 129 0.575650 0.391598 1 U dxx 192 0.338209 0.230074 3 O pz 1249 181 -0.338209 -0.230074 2 O pz 138 -0.318493 -0.216661 1 U dyy 1250 135 -0.318477 -0.216650 1 U dxx 99 0.222375 0.151275 1 U s 1251 1252 Vector 67 Occ=0.000000D+00 E=-1.043266D-01 1253 MO Center= 2.4D-14, -1.9D-13, -7.1D-10, r^2= 5.0D+00 1254 Bfn. Coefficient Function Bfn. Coefficient Function 1255 ---- ------------------- ------------ ---- ------------------- ------------ 1256 113 0.060098 -2.599832 1 U pz 15 0.050503 -2.184752 1 U px 1257 16 -2.184353 -0.050494 1 U py 65 -0.038027 1.645051 1 U fxxx 1258 68 -0.038027 1.645040 1 U fxyy 66 1.644755 0.038021 1 U fxxy 1259 71 1.644743 0.038020 1 U fyyy 168 -0.036547 1.581013 1 U fyyz 1260 163 -0.036547 1.581002 1 U fxxz 170 -0.032820 1.419809 1 U fzzz 1261 1262 Vector 68 Occ=0.000000D+00 E=-1.043266D-01 1263 MO Center= -5.0D-14, 2.9D-14, -1.7D-08, r^2= 3.6D+00 1264 Bfn. Coefficient Function Bfn. Coefficient Function 1265 ---- ------------------- ------------ ---- ------------------- ------------ 1266 17 -2.600527 0.000015 1 U pz 111 2.185335 -0.000012 1 U px 1267 112 0.000013 2.184937 1 U py 161 -1.645491 0.000009 1 U fxxx 1268 164 -1.645479 0.000009 1 U fxyy 162 -0.000010 -1.645194 1 U fxxy 1269 167 -0.000010 -1.645183 1 U fyyy 72 1.581436 -0.000009 1 U fyyz 1270 67 1.581424 -0.000009 1 U fxxz 74 1.420189 -0.000008 1 U fzzz 1271 1272 Vector 69 Occ=0.000000D+00 E=-9.944347D-02 1273 MO Center= -4.7D-10, -2.8D-11, -3.0D-09, r^2= 5.5D+00 1274 Bfn. Coefficient Function Bfn. Coefficient Function 1275 ---- ------------------- ------------ ---- ------------------- ------------ 1276 16 -0.015571 -2.484280 1 U py 15 -2.483989 0.015559 1 U px 1277 66 0.011704 1.867185 1 U fxxy 71 0.011703 1.867172 1 U fyyy 1278 65 1.866961 -0.011694 1 U fxxx 68 1.866948 -0.011695 1 U fxyy 1279 73 0.009789 1.561776 1 U fyzz 70 1.561601 -0.009782 1 U fxzz 1280 112 -0.095032 1.458103 1 U py 111 -1.457933 -0.095040 1 U px 1281 1282 Vector 70 Occ=0.000000D+00 E=-9.944347D-02 1283 MO Center= 4.7D-10, -2.4D-11, -1.0D-09, r^2= 1.9D+00 1284 Bfn. Coefficient Function Bfn. Coefficient Function 1285 ---- ------------------- ------------ ---- ------------------- ------------ 1286 112 -0.025135 2.484202 1 U py 111 -2.483910 -0.025121 1 U px 1287 162 0.018891 -1.867126 1 U fxxy 167 0.018891 -1.867114 1 U fyyy 1288 161 1.866902 0.018881 1 U fxxx 164 1.866889 0.018882 1 U fxyy 1289 169 0.015801 -1.561727 1 U fyzz 166 1.561552 0.015793 1 U fxzz 1290 16 0.089418 1.458458 1 U py 15 1.458289 -0.089427 1 U px 1291 1292 Vector 71 Occ=0.000000D+00 E=-7.087346D-02 1293 MO Center= -6.9D-12, -7.3D-11, 8.3D-09, r^2= 2.3D+01 1294 Bfn. Coefficient Function Bfn. Coefficient Function 1295 ---- ------------------- ------------ ---- ------------------- ------------ 1296 4 19.491144 0.000000 1 U s 5 10.681655 0.000000 1 U s 1297 3 -7.091851 -0.000000 1 U s 38 -5.844082 -0.000000 1 U dzz 1298 44 -5.666538 -0.000000 1 U dzz 42 -5.641488 -0.000000 1 U dyy 1299 39 -5.641484 0.000000 1 U dxx 33 -5.496927 -0.000000 1 U dxx 1300 36 -5.496926 0.000000 1 U dyy 100 0.448315 4.736613 1 U s 1301 1302 Vector 72 Occ=0.000000D+00 E=-7.087346D-02 1303 MO Center= 6.9D-12, 7.3D-11, 6.3D-10, r^2= 1.4D+00 1304 Bfn. Coefficient Function Bfn. Coefficient Function 1305 ---- ------------------- ------------ ---- ------------------- ------------ 1306 100 1.836605 19.404422 1 U s 101 1.006507 10.634129 1 U s 1307 99 -0.668248 -7.060297 1 U s 134 -0.550674 -5.818080 1 U dzz 1308 140 -0.533945 -5.641325 1 U dzz 138 -0.531584 -5.616387 1 U dyy 1309 135 -0.531584 -5.616383 1 U dxx 129 -0.517963 -5.472469 1 U dxx 1310 132 -0.517962 -5.472469 1 U dyy 4 -4.757782 0.000000 1 U s 1311 1312 Vector 73 Occ=0.000000D+00 E=-4.730055D-02 1313 MO Center= 6.2D-14, -6.6D-14, -7.3D-10, r^2= 7.7D-01 1314 Bfn. Coefficient Function Bfn. Coefficient Function 1315 ---- ------------------- ------------ ---- ------------------- ------------ 1316 169 0.000002 -1.569330 1 U fyzz 166 -1.569192 -0.000001 1 U fxzz 1317 180 -0.000002 1.439542 2 O py 191 -0.000002 1.439542 3 O py 1318 179 1.439430 0.000001 2 O px 190 1.439430 0.000001 3 O px 1319 17 -1.172835 -0.000001 1 U pz 67 0.987295 0.000001 1 U fxxz 1320 72 0.987261 0.000001 1 U fyyz 115 0.000001 -0.830459 1 U py 1321 1322 Vector 74 Occ=0.000000D+00 E=-4.730055D-02 1323 MO Center= 3.2D-14, 1.3D-14, 3.9D-09, r^2= 6.2D+00 1324 Bfn. Coefficient Function Bfn. Coefficient Function 1325 ---- ------------------- ------------ ---- ------------------- ------------ 1326 73 1.287081 0.897897 1 U fyzz 70 -0.897818 1.286968 1 U fxzz 1327 84 -1.180636 -0.823638 2 O py 95 -1.180636 -0.823638 3 O py 1328 83 0.823574 -1.180544 2 O px 94 0.823574 -1.180544 3 O px 1329 113 0.671041 -0.961897 1 U pz 163 -0.564884 0.809726 1 U fxxz 1330 168 -0.564864 0.809699 1 U fyyz 19 0.681098 0.475149 1 U py 1331 1332 Vector 75 Occ=0.000000D+00 E=-4.314342D-02 1333 MO Center= -1.0D-10, 3.7D-11, 2.9D-09, r^2= 4.0D+00 1334 Bfn. Coefficient Function Bfn. Coefficient Function 1335 ---- ------------------- ------------ ---- ------------------- ------------ 1336 70 -1.255006 0.501710 1 U fxzz 73 -0.501593 -1.254900 1 U fyzz 1337 83 1.076018 -0.430157 2 O px 94 1.076018 -0.430157 3 O px 1338 84 0.430053 1.075923 2 O py 95 0.430053 1.075923 3 O py 1339 166 -1.047720 -0.038979 1 U fxzz 169 -0.039067 1.047679 1 U fyzz 1340 179 0.898294 0.033418 2 O px 190 0.898294 0.033418 3 O px 1341 1342 Vector 76 Occ=0.000000D+00 E=-4.314342D-02 1343 MO Center= 9.9D-11, -4.4D-11, 1.7D-09, r^2= 2.4D+00 1344 Bfn. Coefficient Function Bfn. Coefficient Function 1345 ---- ------------------- ------------ ---- ------------------- ------------ 1346 166 -1.351572 0.002671 1 U fxzz 169 0.002739 1.351430 1 U fyzz 1347 179 1.158812 -0.002288 2 O px 190 1.158812 -0.002288 3 O px 1348 180 -0.002350 -1.158685 2 O py 191 -0.002350 -1.158685 3 O py 1349 70 0.957551 -0.427005 1 U fxzz 73 0.427070 0.957480 1 U fyzz 1350 83 -0.820985 0.366103 2 O px 94 -0.820985 0.366103 3 O px 1351 1352 Vector 77 Occ=0.000000D+00 E=-2.388992D-02 1353 MO Center= -4.4D-13, 6.7D-13, -6.6D-11, r^2= 3.3D-01 1354 Bfn. Coefficient Function Bfn. Coefficient Function 1355 ---- ------------------- ------------ ---- ------------------- ------------ 1356 162 -0.003296 -1.708609 1 U fxxy 164 1.708096 -0.003296 1 U fxyy 1357 69 -0.001794 -0.929799 1 U fxyz 161 -0.569707 0.001099 1 U fxxx 1358 167 0.001099 0.569194 1 U fyyy 67 -0.471836 0.000899 1 U fxxz 1359 72 0.457959 -0.000895 1 U fyyz 144 -0.354671 0.000684 1 U fxyy 1360 142 0.000684 0.354231 1 U fxxy 154 -0.212064 0.000409 1 U fxyy 1361 1362 Vector 78 Occ=0.000000D+00 E=-2.388992D-02 1363 MO Center= -7.0D-13, 3.6D-13, 2.0D-15, r^2= 2.9D+00 1364 Bfn. Coefficient Function Bfn. Coefficient Function 1365 ---- ------------------- ------------ ---- ------------------- ------------ 1366 66 -1.269980 1.143025 1 U fxxy 68 1.142681 1.269599 1 U fxyy 1367 165 0.691104 -0.622017 1 U fxyz 65 -0.381123 -0.423454 1 U fxxx 1368 71 0.423073 -0.380779 1 U fyyy 163 0.315657 0.350700 1 U fxxz 1369 168 -0.306357 -0.340401 1 U fyyz 48 -0.237268 -0.263620 1 U fxyy 1370 46 0.263294 -0.236973 1 U fxxy 58 -0.141867 -0.157623 1 U fxyy 1371 1372 Vector 79 Occ=0.000000D+00 E=-2.245069D-02 1373 MO Center= -6.6D-14, 8.7D-14, 3.9D-10, r^2= 1.3D+01 1374 Bfn. Coefficient Function Bfn. Coefficient Function 1375 ---- ------------------- ------------ ---- ------------------- ------------ 1376 72 -2.742216 -0.000004 1 U fyyz 67 -2.739689 -0.000007 1 U fxxz 1377 20 2.617680 0.000006 1 U pz 17 1.617552 0.000003 1 U pz 1378 85 -1.517166 -0.000003 2 O pz 96 -1.517166 -0.000003 3 O pz 1379 74 -1.293577 -0.000003 1 U fzzz 14 -0.508144 -0.000001 1 U pz 1380 52 0.484863 0.000001 1 U fyyz 47 0.484357 0.000001 1 U fxxz 1381 1382 Vector 80 Occ=0.000000D+00 E=-2.245069D-02 1383 MO Center= -6.1D-16, -1.3D-14, 3.3D-10, r^2= 3.0D-01 1384 Bfn. Coefficient Function Bfn. Coefficient Function 1385 ---- ------------------- ------------ ---- ------------------- ------------ 1386 168 0.565651 -2.683242 1 U fyyz 163 0.565126 -2.680770 1 U fxxz 1387 116 -0.539961 2.561384 1 U pz 113 -0.333660 1.582765 1 U pz 1388 181 0.312953 -1.484538 2 O pz 192 0.312953 -1.484538 3 O pz 1389 170 0.266832 -1.265757 1 U fzzz 110 0.104817 -0.497216 1 U pz 1390 148 -0.100015 0.474436 1 U fyyz 143 -0.099910 0.473941 1 U fxxz 1391 1392 Vector 81 Occ=0.000000D+00 E=-8.795739D-03 1393 MO Center= -2.1D-12, 5.5D-11, -5.0D-10, r^2= 2.8D+00 1394 Bfn. Coefficient Function Bfn. Coefficient Function 1395 ---- ------------------- ------------ ---- ------------------- ------------ 1396 69 -0.006672 2.753126 1 U fxyz 72 1.376809 0.003336 1 U fyyz 1397 67 -1.376312 -0.003336 1 U fxxz 49 0.001917 -0.791211 1 U fxyz 1398 165 -0.718778 -0.026347 1 U fxyz 59 0.001004 -0.414204 1 U fxyz 1399 52 -0.395696 -0.000959 1 U fyyz 47 0.395513 0.000959 1 U fxxz 1400 168 0.013173 -0.359417 1 U fyyz 163 -0.013173 0.359386 1 U fxxz 1401 1402 Vector 82 Occ=0.000000D+00 E=-8.795739D-03 1403 MO Center= -5.5D-11, 1.9D-12, 1.3D-10, r^2= 3.3D-01 1404 Bfn. Coefficient Function Bfn. Coefficient Function 1405 ---- ------------------- ------------ ---- ------------------- ------------ 1406 165 1.945630 -1.947889 1 U fxyz 168 0.974118 0.972990 1 U fyyz 1407 163 -0.973767 -0.972637 1 U fxxz 145 -0.559147 0.559797 1 U fxyz 1408 69 0.525980 0.490593 1 U fxyz 155 -0.292718 0.293057 1 U fxyz 1409 148 -0.279962 -0.279638 1 U fyyz 143 0.279833 0.279508 1 U fxxz 1410 72 0.245317 -0.263009 1 U fyyz 67 -0.245294 0.262987 1 U fxxz 1411 1412 Vector 83 Occ=0.000000D+00 E=-2.387870D-03 1413 MO Center= 6.6D-15, -1.9D-14, 6.1D-19, r^2= 2.5D+00 1414 Bfn. Coefficient Function Bfn. Coefficient Function 1415 ---- ------------------- ------------ ---- ------------------- ------------ 1416 68 -1.620400 -0.105195 1 U fxyy 66 -0.105196 1.620352 1 U fxxy 1417 164 0.605456 -0.549977 1 U fxyy 162 0.549951 0.605437 1 U fxxy 1418 46 0.036302 -0.559174 1 U fxxy 48 0.559169 0.036301 1 U fxyy 1419 71 0.035066 -0.540145 1 U fyyy 65 0.540094 0.035062 1 U fxxx 1420 56 0.023232 -0.357849 1 U fxxy 58 0.357831 0.023230 1 U fxyy 1421 1422 Vector 84 Occ=0.000000D+00 E=-2.387870D-03 1423 MO Center= 7.2D-15, -6.4D-15, 7.6D-19, r^2= 6.2D-01 1424 Bfn. Coefficient Function Bfn. Coefficient Function 1425 ---- ------------------- ------------ ---- ------------------- ------------ 1426 164 1.623328 -0.039576 1 U fxyy 162 0.039578 1.623281 1 U fxxy 1427 68 0.582718 0.574013 1 U fxyy 66 0.573987 -0.582701 1 U fxxy 1428 142 -0.013658 -0.560185 1 U fxxy 144 -0.560179 0.013657 1 U fxyy 1429 167 -0.013193 -0.541121 1 U fyyy 161 -0.541070 0.013190 1 U fxxx 1430 152 -0.008740 -0.358496 1 U fxxy 154 -0.358477 0.008739 1 U fxyy 1431 1432 Vector 85 Occ=0.000000D+00 E= 3.013500D-03 1433 MO Center= 3.2D-15, 2.0D-14, 9.8D-11, r^2= 4.3D-01 1434 Bfn. Coefficient Function Bfn. Coefficient Function 1435 ---- ------------------- ------------ ---- ------------------- ------------ 1436 113 -3.724446 -5.353077 1 U pz 170 1.793265 2.577426 1 U fzzz 1437 163 1.574128 2.262465 1 U fxxz 168 1.573417 2.261442 1 U fyyz 1438 16 1.707049 -1.187693 1 U py 15 1.187590 1.706901 1 U px 1439 181 -0.771642 -1.109067 2 O pz 192 -0.771642 -1.109067 3 O pz 1440 110 0.770277 1.107105 1 U pz 160 0.700412 1.006689 1 U fzzz 1441 1442 Vector 86 Occ=0.000000D+00 E= 3.013500D-03 1443 MO Center= -1.8D-14, -2.4D-14, 5.7D-08, r^2= 7.8D+00 1444 Bfn. Coefficient Function Bfn. Coefficient Function 1445 ---- ------------------- ------------ ---- ------------------- ------------ 1446 17 -6.521267 0.000003 1 U pz 74 3.139892 -0.000001 1 U fzzz 1447 67 2.756199 -0.000001 1 U fxxz 72 2.754952 -0.000001 1 U fyyz 1448 112 -0.000001 -2.079575 1 U py 111 -2.079395 0.000001 1 U px 1449 85 -1.351097 0.000001 2 O pz 96 -1.351097 0.000001 3 O pz 1450 14 1.348707 -0.000001 1 U pz 64 1.226377 -0.000001 1 U fzzz 1451 1452 Vector 87 Occ=0.000000D+00 E= 4.419049D-03 1453 MO Center= -2.5D-12, -1.4D-12, -4.5D-10, r^2= 2.7D+00 1454 Bfn. Coefficient Function Bfn. Coefficient Function 1455 ---- ------------------- ------------ ---- ------------------- ------------ 1456 69 -0.003421 -2.784232 1 U fxyz 72 1.392978 -0.001710 1 U fyyz 1457 67 -1.391254 0.001711 1 U fxxz 49 0.001220 0.992696 1 U fxyz 1458 162 0.000721 0.587118 1 U fxxy 164 -0.586473 0.000721 1 U fxyy 1459 59 0.000712 0.579402 1 U fxyz 52 -0.496563 0.000610 1 U fyyz 1460 47 0.496133 -0.000610 1 U fxxz 57 0.290001 -0.000356 1 U fxxz 1461 1462 Vector 88 Occ=0.000000D+00 E= 4.419049D-03 1463 MO Center= 2.7D-12, 1.1D-12, -1.0D-13, r^2= 3.2D-01 1464 Bfn. Coefficient Function Bfn. Coefficient Function 1465 ---- ------------------- ------------ ---- ------------------- ------------ 1466 165 -1.210149 2.507489 1 U fxyz 168 1.254521 0.605448 1 U fyyz 1467 163 -1.252967 -0.604701 1 U fxxz 145 0.431469 -0.894025 1 U fxyz 1468 66 -0.255187 0.528761 1 U fxxy 68 0.528179 0.254907 1 U fxyy 1469 155 0.251833 -0.521811 1 U fxyz 148 -0.447206 -0.215828 1 U fyyz 1470 143 0.446819 0.215641 1 U fxxz 153 0.261176 0.126047 1 U fxxz 1471 1472 Vector 89 Occ=0.000000D+00 E= 1.485182D-02 1473 MO Center= -7.9D-10, 6.6D-10, -5.5D-08, r^2= 1.1D+01 1474 Bfn. Coefficient Function Bfn. Coefficient Function 1475 ---- ------------------- ------------ ---- ------------------- ------------ 1476 44 -3.788242 0.000000 1 U dzz 96 -2.963054 0.000000 3 O pz 1477 85 2.963054 -0.000000 2 O pz 4 2.865193 -0.000000 1 U s 1478 140 -1.557095 1.291870 1 U dzz 192 -1.217915 1.010463 3 O pz 1479 181 1.217915 -1.010463 2 O pz 100 1.177691 -0.977091 1 U s 1480 3 0.982366 0.000000 1 U s 38 0.964936 0.000000 1 U dzz 1481 1482 Vector 90 Occ=0.000000D+00 E= 1.485182D-02 1483 MO Center= 7.9D-10, -6.6D-10, -1.6D-08, r^2= 3.1D+00 1484 Bfn. Coefficient Function Bfn. Coefficient Function 1485 ---- ------------------- ------------ ---- ------------------- ------------ 1486 140 -2.915459 2.418859 1 U dzz 192 -2.280388 1.891962 3 O pz 1487 181 2.280388 -1.891962 2 O pz 100 2.205074 -1.829476 1 U s 1488 44 2.023233 0.000000 1 U dzz 96 1.582515 0.000000 3 O pz 1489 85 -1.582515 -0.000000 2 O pz 4 -1.530249 -0.000000 1 U s 1490 99 0.756036 -0.627258 1 U s 134 0.742622 -0.616129 1 U dzz 1491 1492 Vector 91 Occ=0.000000D+00 E= 4.815670D-02 1493 MO Center= -3.0D-15, -1.5D-14, -7.1D-09, r^2= 6.6D+00 1494 Bfn. Coefficient Function Bfn. Coefficient Function 1495 ---- ------------------- ------------ ---- ------------------- ------------ 1496 43 5.111962 -0.583991 1 U dyz 41 0.583941 5.111526 1 U dxz 1497 95 2.699303 -0.308369 3 O py 84 -2.699303 0.308369 2 O py 1498 94 0.308342 2.699070 3 O px 83 -0.308342 -2.699070 2 O px 1499 100 0.033483 0.293092 1 U s 92 -0.192715 0.022016 3 O py 1500 81 0.192715 -0.022016 2 O py 91 -0.022014 -0.192703 3 O px 1501 1502 Vector 92 Occ=0.000000D+00 E= 4.815670D-02 1503 MO Center= -2.0D-15, -1.1D-14, 2.2D-11, r^2= 1.4D-02 1504 Bfn. Coefficient Function Bfn. Coefficient Function 1505 ---- ------------------- ------------ ---- ------------------- ------------ 1506 139 0.000000 -5.145212 1 U dyz 137 -5.144773 0.000000 1 U dxz 1507 191 0.000000 -2.716860 3 O py 180 -0.000000 2.716860 2 O py 1508 190 -2.716626 0.000000 3 O px 179 2.716626 -0.000000 2 O px 1509 4 0.294998 -0.000000 1 U s 188 -0.000000 0.193969 3 O py 1510 177 0.000000 -0.193969 2 O py 187 0.193956 -0.000000 3 O px 1511 1512 Vector 93 Occ=0.000000D+00 E= 4.977138D-02 1513 MO Center= 4.8D-12, -6.0D-12, -6.9D-09, r^2= 6.3D+00 1514 Bfn. Coefficient Function Bfn. Coefficient Function 1515 ---- ------------------- ------------ ---- ------------------- ------------ 1516 41 -1.797658 4.726022 1 U dxz 43 -4.725784 -1.797566 1 U dyz 1517 94 -0.945473 2.485638 3 O px 83 0.945473 -2.485638 2 O px 1518 95 -2.485514 -0.945426 3 O py 84 2.485514 0.945426 2 O py 1519 137 0.957534 0.312292 1 U dxz 139 0.311984 -0.956587 1 U dyz 1520 190 0.503613 0.164249 3 O px 179 -0.503613 -0.164249 2 O px 1521 1522 Vector 94 Occ=0.000000D+00 E= 4.977138D-02 1523 MO Center= -3.9D-13, 7.7D-12, -2.7D-10, r^2= 2.5D-01 1524 Bfn. Coefficient Function Bfn. Coefficient Function 1525 ---- ------------------- ------------ ---- ------------------- ------------ 1526 137 -5.056361 -0.008332 1 U dxz 139 -0.008332 5.056106 1 U dyz 1527 190 -2.659379 -0.004382 3 O px 179 2.659379 0.004382 2 O px 1528 191 -0.004382 2.659246 3 O py 180 0.004382 -2.659246 2 O py 1529 41 -0.050195 1.005922 1 U dxz 43 -1.004928 -0.050144 1 U dyz 1530 94 -0.026400 0.529063 3 O px 83 0.026400 -0.529063 2 O px 1531 1532 Vector 95 Occ=0.000000D+00 E= 1.418041D-01 1533 MO Center= -1.8D-14, -2.7D-12, 6.2D-11, r^2= 8.2D-02 1534 Bfn. Coefficient Function Bfn. Coefficient Function 1535 ---- ------------------- ------------ ---- ------------------- ------------ 1536 100 0.361604 54.787447 1 U s 99 -0.103329 -15.655667 1 U s 1537 132 -0.095990 -14.543659 1 U dyy 129 -0.095990 -14.543629 1 U dxx 1538 134 -0.086103 -13.045658 1 U dzz 101 0.069989 10.604131 1 U s 1539 140 -0.064022 -9.700168 1 U dzz 135 -0.053523 -8.109333 1 U dxx 1540 138 -0.053523 -8.109316 1 U dyy 123 -0.027213 -4.123078 1 U dxx 1541 1542 Vector 96 Occ=0.000000D+00 E= 1.418041D-01 1543 MO Center= 9.5D-13, 2.5D-12, -1.2D-09, r^2= 1.6D+01 1544 Bfn. Coefficient Function Bfn. Coefficient Function 1545 ---- ------------------- ------------ ---- ------------------- ------------ 1546 4 -54.788641 -0.000000 1 U s 3 15.656008 -0.000000 1 U s 1547 36 14.543975 0.000000 1 U dyy 33 14.543946 -0.000000 1 U dxx 1548 38 13.045942 -0.000000 1 U dzz 5 -10.604362 0.000000 1 U s 1549 44 9.700380 0.000000 1 U dzz 39 8.109509 0.000000 1 U dxx 1550 42 8.109493 -0.000000 1 U dyy 27 4.123168 0.000000 1 U dxx 1551 1552 Vector 97 Occ=0.000000D+00 E= 1.963590D-01 1553 MO Center= -2.8D-14, -2.3D-14, 6.1D-11, r^2= 4.4D+00 1554 Bfn. Coefficient Function Bfn. Coefficient Function 1555 ---- ------------------- ------------ ---- ------------------- ------------ 1556 15 -10.773216 -7.953906 1 U px 16 -7.953681 10.772910 1 U py 1557 73 4.221747 -5.718171 1 U fyzz 70 5.718135 4.221721 1 U fxzz 1558 65 5.353976 3.952861 1 U fxxx 68 5.353953 3.952844 1 U fxyy 1559 66 3.952759 -5.353837 1 U fxxy 71 3.952742 -5.353815 1 U fyyy 1560 113 2.765496 2.041777 1 U pz 60 1.922683 1.419525 1 U fxzz 1561 1562 Vector 98 Occ=0.000000D+00 E= 1.963590D-01 1563 MO Center= -2.7D-13, 6.6D-14, 5.5D-10, r^2= 5.4D-01 1564 Bfn. Coefficient Function Bfn. Coefficient Function 1565 ---- ------------------- ------------ ---- ------------------- ------------ 1566 111 13.391296 0.000000 1 U px 112 0.000000 13.390916 1 U py 1567 169 0.000000 -7.107786 1 U fyzz 166 -7.107743 -0.000000 1 U fxzz 1568 161 -6.655086 -0.000000 1 U fxxx 164 -6.655058 -0.000000 1 U fxyy 1569 162 -0.000000 -6.654914 1 U fxxy 167 -0.000000 -6.654886 1 U fyyy 1570 17 3.437560 0.000000 1 U pz 156 -2.389929 -0.000000 1 U fxzz 1571 1572 Vector 99 Occ=0.000000D+00 E= 2.256315D-01 1573 MO Center= -3.3D-13, -2.6D-13, 7.7D-09, r^2= 4.3D+00 1574 Bfn. Coefficient Function Bfn. Coefficient Function 1575 ---- ------------------- ------------ ---- ------------------- ------------ 1576 70 -4.189638 -2.783039 1 U fxzz 73 -2.782473 4.188783 1 U fyzz 1577 113 -1.820016 -1.208978 1 U pz 83 1.374997 0.913366 2 O px 1578 94 1.374997 0.913366 3 O px 84 0.913208 -1.374759 2 O py 1579 95 0.913208 -1.374759 3 O py 170 0.989632 0.657380 1 U fzzz 1580 163 0.737858 0.490135 1 U fxxz 168 0.737852 0.490131 1 U fyyz 1581 1582 Vector 100 Occ=0.000000D+00 E= 2.256315D-01 1583 MO Center= 4.9D-13, -1.9D-13, 6.2D-11, r^2= 1.4D-01 1584 Bfn. Coefficient Function Bfn. Coefficient Function 1585 ---- ------------------- ------------ ---- ------------------- ------------ 1586 166 -5.029749 -0.000013 1 U fxzz 169 0.000012 -5.028723 1 U fyzz 1587 17 2.184968 0.000005 1 U pz 179 1.650713 0.000004 2 O px 1588 190 1.650713 0.000004 3 O px 180 -0.000004 1.650428 2 O py 1589 191 -0.000004 1.650428 3 O py 74 -1.188074 -0.000003 1 U fzzz 1590 67 -0.885814 -0.000002 1 U fxxz 72 -0.885807 -0.000002 1 U fyyz 1591 1592 Vector 101 Occ=0.000000D+00 E= 2.279964D-01 1593 MO Center= -2.2D-10, -1.8D-10, 6.3D-09, r^2= 3.4D+00 1594 Bfn. Coefficient Function Bfn. Coefficient Function 1595 ---- ------------------- ------------ ---- ------------------- ------------ 1596 73 3.608493 -3.824085 1 U fyzz 70 -3.823811 -3.608653 1 U fxzz 1597 169 -0.212107 -2.893196 1 U fyzz 166 2.892477 -0.211499 1 U fxzz 1598 84 -1.018153 1.078988 2 O py 95 -1.018153 1.078988 3 O py 1599 83 1.078829 1.018131 2 O px 94 1.078829 1.018131 3 O px 1600 15 0.604658 0.570596 1 U px 16 -0.570096 0.604115 1 U py 1601 1602 Vector 102 Occ=0.000000D+00 E= 2.279964D-01 1603 MO Center= 1.9D-10, 2.1D-10, 1.9D-09, r^2= 1.0D+00 1604 Bfn. Coefficient Function Bfn. Coefficient Function 1605 ---- ------------------- ------------ ---- ------------------- ------------ 1606 169 -0.022759 5.257787 1 U fyzz 166 -5.257699 -0.022454 1 U fxzz 1607 73 2.148348 -1.949404 1 U fyzz 70 -1.949301 -2.147412 1 U fxzz 1608 180 0.006425 -1.483512 2 O py 191 0.006425 -1.483512 3 O py 1609 179 1.483382 0.006331 2 O px 190 1.483382 0.006331 3 O px 1610 111 0.831371 0.003579 1 U px 112 0.003567 -0.830634 1 U py 1611 1612 Vector 103 Occ=0.000000D+00 E= 2.367145D-01 1613 MO Center= 8.3D-12, -1.6D-10, -3.1D-10, r^2= 2.4D+00 1614 Bfn. Coefficient Function Bfn. Coefficient Function 1615 ---- ------------------- ------------ ---- ------------------- ------------ 1616 34 -0.003861 2.383791 1 U dxy 28 0.002418 -1.492739 1 U dxy 1617 131 1.484679 0.002404 1 U dxz 133 0.002404 -1.483301 1 U dyz 1618 33 -1.192894 -0.001931 1 U dxx 36 1.190898 0.001931 1 U dyy 1619 40 0.001827 -1.127712 1 U dxy 125 -0.802534 -0.001299 1 U dxz 1620 127 -0.001299 0.801803 1 U dyz 30 -0.746631 -0.001209 1 U dyy 1621 1622 Vector 104 Occ=0.000000D+00 E= 2.367145D-01 1623 MO Center= -1.1D-11, -1.6D-10, -6.1D-09, r^2= 8.4D-01 1624 Bfn. Coefficient Function Bfn. Coefficient Function 1625 ---- ------------------- ------------ ---- ------------------- ------------ 1626 130 0.025564 2.383658 1 U dxy 124 -0.016008 -1.492655 1 U dxy 1627 35 1.484596 -0.015920 1 U dxz 37 0.015908 1.483218 1 U dyz 1628 129 1.192827 -0.012791 1 U dxx 132 -1.190831 0.012773 1 U dyy 1629 136 -0.012094 -1.127649 1 U dxy 29 -0.802489 0.008606 1 U dxz 1630 31 -0.008599 -0.801758 1 U dyz 126 0.746589 -0.008006 1 U dyy 1631 1632 Vector 105 Occ=0.000000D+00 E= 2.446861D-01 1633 MO Center= 8.9D-11, -1.6D-11, -1.1D-09, r^2= 2.9D-01 1634 Bfn. Coefficient Function Bfn. Coefficient Function 1635 ---- ------------------- ------------ ---- ------------------- ------------ 1636 100 19.384568 -3.460432 1 U s 134 -9.943333 1.775032 1 U dzz 1637 99 -5.929358 1.058478 1 U s 129 -4.872823 0.869870 1 U dxx 1638 132 -4.872764 0.869861 1 U dyy 138 -3.371609 0.601882 1 U dyy 1639 135 -3.371582 0.601877 1 U dxx 101 3.038701 -0.542453 1 U s 1640 126 -2.152337 0.384224 1 U dyy 123 -2.152298 0.384217 1 U dxx 1641 1642 Vector 106 Occ=0.000000D+00 E= 2.446861D-01 1643 MO Center= -8.7D-11, 1.5D-11, 5.0D-09, r^2= 7.4D+00 1644 Bfn. Coefficient Function Bfn. Coefficient Function 1645 ---- ------------------- ------------ ---- ------------------- ------------ 1646 4 -19.691015 0.000000 1 U s 38 10.100525 0.000000 1 U dzz 1647 3 6.023094 -0.000000 1 U s 33 4.949856 -0.000000 1 U dxx 1648 36 4.949797 0.000000 1 U dyy 42 3.424910 -0.000000 1 U dyy 1649 39 3.424883 0.000000 1 U dxx 5 -3.086740 0.000000 1 U s 1650 30 2.186363 -0.000000 1 U dyy 27 2.186323 0.000000 1 U dxx 1651 1652 Vector 107 Occ=0.000000D+00 E= 2.521146D-01 1653 MO Center= 7.4D-12, 6.0D-11, -6.0D-11, r^2= 4.5D+00 1654 Bfn. Coefficient Function Bfn. Coefficient Function 1655 ---- ------------------- ------------ ---- ------------------- ------------ 1656 16 10.343807 -11.053185 1 U py 15 -11.052839 -10.343500 1 U px 1657 66 -5.021246 5.365603 1 U fxxy 71 -5.021238 5.365594 1 U fyyy 1658 65 5.365430 5.021092 1 U fxxx 68 5.365421 5.021084 1 U fxyy 1659 73 -4.997082 5.339786 1 U fyzz 70 5.339588 4.996913 1 U fxzz 1660 112 -2.194421 2.525185 1 U py 111 -2.525070 -2.194399 1 U px 1661 1662 Vector 108 Occ=0.000000D+00 E= 2.521146D-01 1663 MO Center= 3.8D-13, -6.2D-11, -8.6D-12, r^2= 2.2D-01 1664 Bfn. Coefficient Function Bfn. Coefficient Function 1665 ---- ------------------- ------------ ---- ------------------- ------------ 1666 112 10.534285 -10.871803 1 U py 111 10.871478 10.533954 1 U px 1667 162 -5.113710 5.277553 1 U fxxy 167 -5.113702 5.277545 1 U fyyy 1668 161 -5.277391 -5.113545 1 U fxxx 164 -5.277383 -5.113537 1 U fxyy 1669 169 -5.089106 5.252156 1 U fyzz 166 -5.251978 -5.088917 1 U fxzz 1670 16 2.414886 -2.315247 1 U py 15 -2.315219 -2.414772 1 U px 1671 1672 Vector 109 Occ=0.000000D+00 E= 2.564343D-01 1673 MO Center= 2.7D-11, -2.6D-11, 2.3D-09, r^2= 1.6D+00 1674 Bfn. Coefficient Function Bfn. Coefficient Function 1675 ---- ------------------- ------------ ---- ------------------- ------------ 1676 4 19.568500 -0.000000 1 U s 38 -6.271170 -0.000000 1 U dzz 1677 3 -5.649208 0.000000 1 U s 36 -5.202409 -0.000000 1 U dyy 1678 33 -5.201935 0.000001 1 U dxx 5 2.951596 -0.000000 1 U s 1679 133 -0.000001 2.887431 1 U dyz 131 2.886593 -0.000001 1 U dxz 1680 39 -2.737333 -0.000000 1 U dxx 42 -2.737114 0.000000 1 U dyy 1681 1682 Vector 110 Occ=0.000000D+00 E= 2.564343D-01 1683 MO Center= -3.1D-11, 2.8D-11, -7.5D-09, r^2= 2.8D+00 1684 Bfn. Coefficient Function Bfn. Coefficient Function 1685 ---- ------------------- ------------ ---- ------------------- ------------ 1686 100 -14.455290 13.189798 1 U s 134 4.632526 -4.226970 1 U dzz 1687 99 4.173081 -3.807748 1 U s 132 3.843030 -3.506591 1 U dyy 1688 129 3.842680 -3.506271 1 U dxx 101 -2.180350 1.989471 1 U s 1689 37 -1.946222 -2.132951 1 U dyz 35 2.132332 -1.945656 1 U dxz 1690 135 2.022074 -1.845051 1 U dxx 138 2.021912 -1.844902 1 U dyy 1691 1692 Vector 111 Occ=0.000000D+00 E= 2.634204D-01 1693 MO Center= 3.8D-12, 3.2D-13, 8.0D-10, r^2= 2.4D-01 1694 Bfn. Coefficient Function Bfn. Coefficient Function 1695 ---- ------------------- ------------ ---- ------------------- ------------ 1696 113 15.185707 1.275040 1 U pz 170 -9.523717 -0.799641 1 U fzzz 1697 163 -5.194947 -0.436184 1 U fxxz 168 -5.194941 -0.436184 1 U fyyz 1698 15 3.051222 0.256190 1 U px 16 0.256167 -3.050942 1 U py 1699 158 -2.583385 -0.216909 1 U fyyz 153 -2.583378 -0.216909 1 U fxxz 1700 110 -2.383346 -0.200113 1 U pz 73 -0.185735 2.212101 1 U fyzz 1701 1702 Vector 112 Occ=0.000000D+00 E= 2.634204D-01 1703 MO Center= -3.5D-12, 1.0D-12, -1.7D-09, r^2= 8.7D+00 1704 Bfn. Coefficient Function Bfn. Coefficient Function 1705 ---- ------------------- ------------ ---- ------------------- ------------ 1706 17 -15.239141 -0.000159 1 U pz 74 9.557228 0.000100 1 U fzzz 1707 67 5.213226 0.000054 1 U fxxz 72 5.213220 0.000054 1 U fyyz 1708 111 3.061958 0.000032 1 U px 112 -0.000032 3.061678 1 U py 1709 62 2.592475 0.000027 1 U fyyz 57 2.592468 0.000027 1 U fxxz 1710 14 2.391733 0.000025 1 U pz 169 0.000023 -2.219884 1 U fyzz 1711 1712 Vector 113 Occ=0.000000D+00 E= 3.107188D-01 1713 MO Center= 2.8D-13, -7.6D-12, -3.7D-11, r^2= 6.7D-01 1714 Bfn. Coefficient Function Bfn. Coefficient Function 1715 ---- ------------------- ------------ ---- ------------------- ------------ 1716 131 2.662225 0.004765 1 U dxz 133 0.004765 -2.662032 1 U dyz 1717 125 -1.674081 -0.002996 1 U dxz 127 -0.002996 1.673946 1 U dyz 1718 34 0.002345 -1.308334 1 U dxy 28 -0.001644 0.917092 1 U dxy 1719 33 0.654156 0.001169 1 U dxx 36 -0.654147 -0.001169 1 U dyy 1720 40 -0.001049 0.584976 1 U dxy 30 0.458543 0.000819 1 U dyy 1721 1722 Vector 114 Occ=0.000000D+00 E= 3.107188D-01 1723 MO Center= -7.2D-12, 2.5D-12, -2.1D-09, r^2= 2.3D+00 1724 Bfn. Coefficient Function Bfn. Coefficient Function 1725 ---- ------------------- ------------ ---- ------------------- ------------ 1726 35 -1.587173 2.137370 1 U dxz 37 -2.137215 -1.587057 1 U dyz 1727 29 0.998058 -1.344037 1 U dxz 31 1.343929 0.997977 1 U dyz 1728 130 1.050400 0.780003 1 U dxy 124 -0.736290 -0.546752 1 U dxy 1729 129 0.389998 -0.525189 1 U dxx 132 -0.389992 0.525181 1 U dyy 1730 136 -0.469649 -0.348751 1 U dxy 126 0.273376 -0.368141 1 U dyy 1731 1732 Vector 115 Occ=0.000000D+00 E= 3.113520D-01 1733 MO Center= 2.7D-15, -7.2D-15, -1.9D-15, r^2= 5.3D-05 1734 Bfn. Coefficient Function Bfn. Coefficient Function 1735 ---- ------------------- ------------ ---- ------------------- ------------ 1736 130 -0.498345 -2.690173 1 U dxy 124 0.348614 1.881896 1 U dxy 1737 129 1.345175 -0.249188 1 U dxx 132 -1.344975 0.249151 1 U dyy 1738 136 0.222909 1.203311 1 U dxy 126 0.940973 -0.174311 1 U dyy 1739 123 -0.940908 0.174299 1 U dxx 138 0.601707 -0.111464 1 U dyy 1740 135 -0.601593 0.111443 1 U dxx 118 0.013738 0.074159 1 U dxy 1741 1742 Vector 116 Occ=0.000000D+00 E= 3.113520D-01 1743 MO Center= 5.7D-15, -5.7D-14, -1.0D-10, r^2= 2.9D+00 1744 Bfn. Coefficient Function Bfn. Coefficient Function 1745 ---- ------------------- ------------ ---- ------------------- ------------ 1746 34 -0.004418 -2.735938 1 U dxy 28 0.003090 1.913911 1 U dxy 1747 33 -1.368059 0.002210 1 U dxx 36 1.367856 -0.002210 1 U dyy 1748 40 0.001976 1.223781 1 U dxy 30 -0.956980 0.001546 1 U dyy 1749 27 0.956914 -0.001546 1 U dxx 42 -0.611944 0.000988 1 U dyy 1750 39 0.611828 -0.000988 1 U dxx 22 0.000122 0.075421 1 U dxy 1751 1752 Vector 117 Occ=0.000000D+00 E= 3.300606D-01 1753 MO Center= 4.1D-15, 2.6D-15, 1.3D-11, r^2= 9.7D-02 1754 Bfn. Coefficient Function Bfn. Coefficient Function 1755 ---- ------------------- ------------ ---- ------------------- ------------ 1756 113 15.888371 5.015238 1 U pz 163 -9.774468 -3.085356 1 U fxxz 1757 168 -9.774452 -3.085351 1 U fyyz 170 -4.567327 -1.441698 1 U fzzz 1758 110 -3.185902 -1.005645 1 U pz 160 -3.148937 -0.993976 1 U fzzz 1759 15 2.313504 0.730268 1 U px 16 0.730264 -2.313491 1 U py 1760 158 -1.898489 -0.599267 1 U fyyz 153 -1.898470 -0.599261 1 U fxxz 1761 1762 Vector 118 Occ=0.000000D+00 E= 3.300606D-01 1763 MO Center= -7.0D-15, -4.4D-15, -7.2D-09, r^2= 7.7D+00 1764 Bfn. Coefficient Function Bfn. Coefficient Function 1765 ---- ------------------- ------------ ---- ------------------- ------------ 1766 17 -16.661121 -0.000001 1 U pz 67 10.249861 0.000000 1 U fxxz 1767 72 10.249844 0.000000 1 U fyyz 74 4.789465 0.000000 1 U fzzz 1768 14 3.340852 0.000000 1 U pz 64 3.302089 0.000000 1 U fzzz 1769 111 2.426025 0.000000 1 U px 112 -0.000000 2.426010 1 U py 1770 62 1.990824 0.000000 1 U fyyz 57 1.990805 0.000000 1 U fxxz 1771 1772 Vector 119 Occ=0.000000D+00 E= 5.425566D-01 1773 MO Center= 6.1D-13, -1.7D-13, -2.2D-09, r^2= 6.3D+00 1774 Bfn. Coefficient Function Bfn. Coefficient Function 1775 ---- ------------------- ------------ ---- ------------------- ------------ 1776 4 -45.847468 -0.000000 1 U s 3 15.742537 0.000000 1 U s 1777 36 13.461367 -0.000000 1 U dyy 33 13.461354 0.000000 1 U dxx 1778 38 11.780441 0.000000 1 U dzz 44 6.248640 -0.000000 1 U dzz 1779 5 -5.355609 -0.000000 1 U s 39 4.974116 -0.000000 1 U dxx 1780 42 4.974111 0.000000 1 U dyy 32 3.665453 0.000000 1 U dzz 1781 1782 Vector 120 Occ=0.000000D+00 E= 5.425566D-01 1783 MO Center= -8.5D-15, 1.7D-14, -5.1D-11, r^2= 7.3D-02 1784 Bfn. Coefficient Function Bfn. Coefficient Function 1785 ---- ------------------- ------------ ---- ------------------- ------------ 1786 100 -16.938317 42.603799 1 U s 99 5.816070 -14.628766 1 U s 1787 132 4.973293 -12.508987 1 U dyy 129 4.973288 -12.508975 1 U dxx 1788 134 4.352276 -10.946985 1 U dzz 140 2.308556 -5.806554 1 U dzz 1789 101 -1.978626 4.976704 1 U s 135 1.837684 -4.622201 1 U dxx 1790 138 1.837682 -4.622197 1 U dyy 128 1.354199 -3.406126 1 U dzz 1791 1792 Vector 121 Occ=0.000000D+00 E= 5.993336D-01 1793 MO Center= 1.4D-11, 7.6D-12, -3.1D-12, r^2= 1.2D+00 1794 Bfn. Coefficient Function Bfn. Coefficient Function 1795 ---- ------------------- ------------ ---- ------------------- ------------ 1796 56 1.021050 -1.702566 1 U fxxy 58 -1.702538 -1.021031 1 U fxyy 1797 155 -0.851389 1.419633 1 U fxyz 68 0.992045 0.594943 1 U fxyy 1798 66 -0.594923 0.992010 1 U fxxy 165 0.504429 -0.841101 1 U fxyz 1799 152 -0.045752 -0.939540 1 U fxxy 154 0.939525 -0.045754 1 U fxyy 1800 153 -0.710022 -0.425799 1 U fxxz 158 0.709577 0.425534 1 U fyyz 1801 1802 Vector 122 Occ=0.000000D+00 E= 5.993336D-01 1803 MO Center= -1.2D-11, -1.0D-11, -1.4D-11, r^2= 5.5D-01 1804 Bfn. Coefficient Function Bfn. Coefficient Function 1805 ---- ------------------- ------------ ---- ------------------- ------------ 1806 152 -0.119220 1.981681 1 U fxxy 154 -1.981647 -0.119219 1 U fxyy 1807 59 -0.099394 1.652374 1 U fxyz 164 1.154680 0.069466 1 U fxyy 1808 162 0.069463 -1.154640 1 U fxxy 69 0.058888 -0.978995 1 U fxyz 1809 56 0.568487 -0.749433 1 U fxxy 58 -0.749420 -0.568481 1 U fxyy 1810 57 0.826416 0.049726 1 U fxxz 62 -0.825899 -0.049694 1 U fyyz 1811 1812 Vector 123 Occ=0.000000D+00 E= 6.025266D-01 1813 MO Center= -4.9D-12, -1.6D-13, -5.4D-11, r^2= 1.2D+00 1814 Bfn. Coefficient Function Bfn. Coefficient Function 1815 ---- ------------------- ------------ ---- ------------------- ------------ 1816 59 -0.016454 3.329812 1 U fxyz 155 0.057834 -2.172386 1 U fxyz 1817 69 0.009716 -1.966267 1 U fxyz 62 1.664970 0.008230 1 U fyyz 1818 57 -1.664861 -0.008202 1 U fxxz 49 0.007052 -1.427183 1 U fxyz 1819 165 -0.034151 1.282802 1 U fxyz 158 1.086232 0.028922 1 U fyyz 1820 153 -1.086163 -0.028878 1 U fxxz 67 0.983247 0.004880 1 U fxxz 1821 1822 Vector 124 Occ=0.000000D+00 E= 6.025266D-01 1823 MO Center= 4.9D-12, -2.1D-13, -2.6D-11, r^2= 5.5D-01 1824 Bfn. Coefficient Function Bfn. Coefficient Function 1825 ---- ------------------- ------------ ---- ------------------- ------------ 1826 155 -0.034640 -3.329673 1 U fxyz 59 -0.069698 -2.172038 1 U fxyz 1827 165 0.020455 1.966185 1 U fxyz 158 1.664900 -0.017323 1 U fyyz 1828 153 -1.664791 0.017295 1 U fxxz 145 0.014847 1.427123 1 U fxyz 1829 69 0.041157 1.282597 1 U fxyz 62 -1.086058 0.034854 1 U fyyz 1830 57 1.085990 -0.034810 1 U fxxz 163 0.983205 -0.010250 1 U fxxz 1831 1832 Vector 125 Occ=0.000000D+00 E= 6.431932D-01 1833 MO Center= 1.0D-11, 6.0D-12, -4.7D-11, r^2= 1.2D+00 1834 Bfn. Coefficient Function Bfn. Coefficient Function 1835 ---- ------------------- ------------ ---- ------------------- ------------ 1836 59 -0.042274 3.262365 1 U fxyz 69 0.024379 -1.881342 1 U fxyz 1837 57 1.631194 0.021137 1 U fxxz 62 -1.631169 -0.021137 1 U fyyz 1838 49 0.020512 -1.582950 1 U fxyz 155 -0.639198 1.150028 1 U fxyz 1839 152 0.013330 -1.027075 1 U fxxy 154 1.027071 0.013288 1 U fxyy 1840 72 0.940699 0.012190 1 U fyyz 67 -0.940642 -0.012189 1 U fxxz 1841 1842 Vector 126 Occ=0.000000D+00 E= 6.431932D-01 1843 MO Center= -9.4D-12, -7.5D-12, -7.6D-12, r^2= 4.8D-01 1844 Bfn. Coefficient Function Bfn. Coefficient Function 1845 ---- ------------------- ------------ ---- ------------------- ------------ 1846 155 -1.801435 2.720229 1 U fxyz 165 1.038852 -1.568703 1 U fxyz 1847 153 -1.360124 -0.900724 1 U fxxz 158 1.360103 0.900710 1 U fyyz 1848 145 0.874084 -1.319897 1 U fxyz 59 0.119032 -1.310332 1 U fxyz 1849 56 -0.567120 0.856409 1 U fxxy 58 0.856382 0.567152 1 U fxyy 1850 168 -0.784375 -0.519442 1 U fyyz 163 0.784327 0.519410 1 U fxxz 1851 1852 Vector 127 Occ=0.000000D+00 E= 6.458546D-01 1853 MO Center= 6.3D-16, -4.3D-15, -1.1D-19, r^2= 1.6D+00 1854 Bfn. Coefficient Function Bfn. Coefficient Function 1855 ---- ------------------- ------------ ---- ------------------- ------------ 1856 56 -1.077667 -2.157575 1 U fxxy 58 2.157520 -1.077633 1 U fxyy 1857 68 -1.225143 0.611932 1 U fxyy 66 0.611872 1.225017 1 U fxxy 1858 46 0.515807 1.032688 1 U fxxy 48 -1.032689 0.515805 1 U fxyy 1859 55 -0.719211 0.359230 1 U fxxx 61 0.359203 0.719154 1 U fyyy 1860 71 -0.203999 -0.408422 1 U fyyy 65 0.408298 -0.203936 1 U fxxx 1861 1862 Vector 128 Occ=0.000000D+00 E= 6.458546D-01 1863 MO Center= 1.1D-16, 6.5D-17, -5.4D-21, r^2= 1.6D-02 1864 Bfn. Coefficient Function Bfn. Coefficient Function 1865 ---- ------------------- ------------ ---- ------------------- ------------ 1866 152 -1.576369 -1.825255 1 U fxxy 154 -1.825203 1.576331 1 U fxyy 1867 164 1.036438 -0.895116 1 U fxyy 162 0.895023 1.036335 1 U fxxy 1868 142 0.754503 0.873628 1 U fxxy 144 0.873626 -0.754505 1 U fxyy 1869 151 0.608433 -0.525471 1 U fxxx 157 0.525429 0.608386 1 U fyyy 1870 167 -0.298402 -0.345515 1 U fyyy 161 -0.345409 0.298311 1 U fxxx 1871 1872 Vector 129 Occ=0.000000D+00 E= 7.275882D-01 1873 MO Center= 1.3D-15, -1.6D-14, -1.1D-10, r^2= 1.4D-02 1874 Bfn. Coefficient Function Bfn. Coefficient Function 1875 ---- ------------------- ------------ ---- ------------------- ------------ 1876 100 -2.788414 24.425271 1 U s 99 1.408888 -12.341235 1 U s 1877 134 1.009119 -8.839438 1 U dzz 129 0.898516 -7.870597 1 U dxx 1878 132 0.898515 -7.870593 1 U dyy 101 -0.324424 2.841811 1 U s 1879 138 0.321746 -2.818351 1 U dyy 135 0.321746 -2.818349 1 U dxx 1880 128 -0.291884 2.556776 1 U dzz 98 -0.179436 1.571782 1 U s 1881 1882 Vector 130 Occ=0.000000D+00 E= 7.275882D-01 1883 MO Center= 2.2D-12, -6.2D-13, 1.3D-08, r^2= 5.7D+00 1884 Bfn. Coefficient Function Bfn. Coefficient Function 1885 ---- ------------------- ------------ ---- ------------------- ------------ 1886 4 -24.583920 -0.000000 1 U s 3 12.421394 0.000000 1 U s 1887 38 8.896853 0.000000 1 U dzz 33 7.921719 0.000000 1 U dxx 1888 36 7.921715 -0.000000 1 U dyy 5 -2.860270 -0.000000 1 U s 1889 42 2.836656 0.000000 1 U dyy 39 2.836655 -0.000000 1 U dxx 1890 32 -2.573383 -0.000000 1 U dzz 2 -1.581991 0.000000 1 U s 1891 1892 Vector 131 Occ=0.000000D+00 E= 7.711768D-01 1893 MO Center= -3.9D-13, 1.7D-13, -9.6D-10, r^2= 1.6D-01 1894 Bfn. Coefficient Function Bfn. Coefficient Function 1895 ---- ------------------- ------------ ---- ------------------- ------------ 1896 111 -5.670249 -0.000011 1 U px 112 0.000011 -5.670210 1 U py 1897 156 4.541229 0.000009 1 U fxzz 159 -0.000008 4.540737 1 U fyzz 1898 164 2.428773 0.000005 1 U fxyy 161 2.428754 0.000005 1 U fxxx 1899 167 -0.000005 2.428747 1 U fyyy 162 -0.000005 2.428727 1 U fxxy 1900 17 -1.858421 -0.000003 1 U pz 64 1.161469 0.000002 1 U fzzz 1901 1902 Vector 132 Occ=0.000000D+00 E= 7.711768D-01 1903 MO Center= 3.6D-13, -4.2D-14, 2.4D-10, r^2= 2.0D+00 1904 Bfn. Coefficient Function Bfn. Coefficient Function 1905 ---- ------------------- ------------ ---- ------------------- ------------ 1906 15 5.632929 -0.649484 1 U px 16 -0.649480 -5.632891 1 U py 1907 60 -4.511340 0.520164 1 U fxzz 63 0.520107 4.510851 1 U fyzz 1908 68 -2.412788 0.278198 1 U fxyy 65 -2.412768 0.278196 1 U fxxx 1909 71 0.278195 2.412761 1 U fyyy 66 0.278192 2.412742 1 U fxxy 1910 113 -1.846189 0.212868 1 U pz 160 1.153824 -0.133038 1 U fzzz 1911 1912 Vector 133 Occ=0.000000D+00 E= 7.932427D-01 1913 MO Center= 1.9D-13, -2.9D-14, 3.2D-12, r^2= 7.7D-02 1914 Bfn. Coefficient Function Bfn. Coefficient Function 1915 ---- ------------------- ------------ ---- ------------------- ------------ 1916 159 0.728803 -3.490508 1 U fyzz 156 3.489974 0.728679 1 U fxzz 1917 169 -0.393231 1.883376 1 U fyzz 166 -1.883191 -0.393205 1 U fxzz 1918 149 -0.221690 1.061761 1 U fyzz 146 -1.061615 -0.221658 1 U fxzz 1919 180 0.150692 -0.721724 2 O py 191 0.150692 -0.721724 3 O py 1920 179 0.721623 0.150670 2 O px 190 0.721623 0.150670 3 O px 1921 1922 Vector 134 Occ=0.000000D+00 E= 7.932427D-01 1923 MO Center= -2.1D-13, 7.7D-14, 1.6D-10, r^2= 1.9D+00 1924 Bfn. Coefficient Function Bfn. Coefficient Function 1925 ---- ------------------- ------------ ---- ------------------- ------------ 1926 63 1.904100 3.014831 1 U fyzz 60 3.014373 -1.903797 1 U fxzz 1927 73 -1.027388 -1.626718 1 U fyzz 70 -1.626554 1.027299 1 U fxzz 1928 53 -0.579198 -0.917068 1 U fyzz 50 -0.916942 0.579117 1 U fxzz 1929 84 0.393706 0.623370 2 O py 95 0.393706 0.623370 3 O py 1930 83 0.623283 -0.393650 2 O px 94 0.623283 -0.393650 3 O px 1931 1932 Vector 135 Occ=0.000000D+00 E= 8.173088D-01 1933 MO Center= -4.1D-12, 1.0D-12, -7.6D-09, r^2= 3.1D+00 1934 Bfn. Coefficient Function Bfn. Coefficient Function 1935 ---- ------------------- ------------ ---- ------------------- ------------ 1936 17 -21.411215 -0.000040 1 U pz 111 -17.013661 -0.000032 1 U px 1937 112 0.000032 -17.013447 1 U py 67 8.614011 0.000016 1 U fxxz 1938 72 8.613986 0.000016 1 U fyyz 74 8.312191 0.000016 1 U fzzz 1939 166 8.275584 0.000016 1 U fxzz 169 -0.000015 8.275386 1 U fyzz 1940 161 7.216546 0.000014 1 U fxxx 164 7.216516 0.000014 1 U fxyy 1941 1942 Vector 136 Occ=0.000000D+00 E= 8.173088D-01 1943 MO Center= 2.7D-12, -3.7D-13, 1.2D-11, r^2= 1.4D+00 1944 Bfn. Coefficient Function Bfn. Coefficient Function 1945 ---- ------------------- ------------ ---- ------------------- ------------ 1946 113 -21.202717 2.980760 1 U pz 15 16.847985 -2.368555 1 U px 1947 16 -2.368525 -16.847774 1 U py 163 8.530130 -1.199199 1 U fxxz 1948 168 8.530104 -1.199195 1 U fyyz 170 8.231249 -1.157181 1 U fzzz 1949 70 -8.194998 1.152085 1 U fxzz 73 1.152057 8.194802 1 U fyzz 1950 65 -7.146272 1.004651 1 U fxxx 68 -7.146243 1.004647 1 U fxyy 1951 1952 Vector 137 Occ=0.000000D+00 E= 9.385000D-01 1953 MO Center= 2.1D-11, -5.6D-12, 7.1D-09, r^2= 3.4D+00 1954 Bfn. Coefficient Function Bfn. Coefficient Function 1955 ---- ------------------- ------------ ---- ------------------- ------------ 1956 111 19.132684 -0.000064 1 U px 112 0.000065 19.132132 1 U py 1957 17 -13.620113 0.000046 1 U pz 166 -8.827667 0.000030 1 U fxzz 1958 169 -0.000030 -8.827476 1 U fyzz 164 -7.987937 0.000027 1 U fxyy 1959 161 -7.987931 0.000027 1 U fxxx 167 -0.000027 -7.987702 1 U fyyy 1960 162 -0.000027 -7.987696 1 U fxxy 64 7.031305 -0.000024 1 U fzzz 1961 1962 Vector 138 Occ=0.000000D+00 E= 9.385000D-01 1963 MO Center= -1.9D-11, 1.0D-11, 3.7D-11, r^2= 1.4D+00 1964 Bfn. Coefficient Function Bfn. Coefficient Function 1965 ---- ------------------- ------------ ---- ------------------- ------------ 1966 15 -16.758732 9.230628 1 U px 16 9.230361 16.758249 1 U py 1967 113 -11.930152 6.571069 1 U pz 70 7.732345 -4.258938 1 U fxzz 1968 73 -4.258846 -7.732178 1 U fyzz 68 6.996807 -3.853807 1 U fxyy 1969 65 6.996802 -3.853804 1 U fxxx 71 -3.853694 -6.996601 1 U fyyy 1970 66 -3.853691 -6.996596 1 U fxxy 160 6.158872 -3.392277 1 U fzzz 1971 1972 Vector 139 Occ=0.000000D+00 E= 9.953794D-01 1973 MO Center= 1.4D-13, -1.3D-13, 1.2D-13, r^2= 1.1D-03 1974 Bfn. Coefficient Function Bfn. Coefficient Function 1975 ---- ------------------- ------------ ---- ------------------- ------------ 1976 112 24.572789 -14.531391 1 U py 111 14.531224 24.572507 1 U px 1977 169 -11.144264 6.590284 1 U fyzz 166 -6.590202 -11.144126 1 U fxzz 1978 162 -10.199287 6.031461 1 U fxxy 167 -10.199281 6.031458 1 U fyyy 1979 161 -6.031389 -10.199165 1 U fxxx 164 -6.031386 -10.199159 1 U fxyy 1980 157 -6.056405 3.581522 1 U fyyy 152 -6.056393 3.581515 1 U fxxy 1981 1982 Vector 140 Occ=0.000000D+00 E= 9.953794D-01 1983 MO Center= 1.4D-12, -3.0D-13, 2.7D-10, r^2= 2.8D+00 1984 Bfn. Coefficient Function Bfn. Coefficient Function 1985 ---- ------------------- ------------ ---- ------------------- ------------ 1986 16 7.590462 -27.520323 1 U py 15 -27.520007 -7.590374 1 U px 1987 73 -3.442430 12.481032 1 U fyzz 70 12.480876 3.442387 1 U fxzz 1988 66 -3.150530 11.422703 1 U fxxy 71 -3.150528 11.422696 1 U fyyy 1989 65 11.422567 3.150492 1 U fxxx 68 11.422560 3.150490 1 U fxyy 1990 61 -1.870806 6.782877 1 U fyyy 56 -1.870802 6.782864 1 U fxxy 1991 1992 Vector 141 Occ=0.000000D+00 E= 1.030717D+00 1993 MO Center= -2.5D-11, -9.1D-12, 1.2D-10, r^2= 1.4D-01 1994 Bfn. Coefficient Function Bfn. Coefficient Function 1995 ---- ------------------- ------------ ---- ------------------- ------------ 1996 113 -27.966401 -10.201305 1 U pz 170 13.344154 4.867548 1 U fzzz 1997 163 10.894187 3.973873 1 U fxxz 168 10.894181 3.973871 1 U fyyz 1998 158 7.846035 2.861999 1 U fyyz 153 7.846024 2.861994 1 U fxxz 1999 16 -2.178415 5.972026 1 U py 15 -5.971432 -2.178200 1 U px 2000 172 3.337757 1.217514 2 O s 183 -3.337757 -1.217514 3 O s 2001 2002 Vector 142 Occ=0.000000D+00 E= 1.030717D+00 2003 MO Center= 2.5D-11, 9.0D-12, 5.2D-08, r^2= 6.0D+00 2004 Bfn. Coefficient Function Bfn. Coefficient Function 2005 ---- ------------------- ------------ ---- ------------------- ------------ 2006 17 29.768880 -0.000062 1 U pz 74 -14.204206 0.000030 1 U fzzz 2007 67 -11.596335 0.000024 1 U fxxz 72 -11.596328 0.000024 1 U fyyz 2008 62 -8.351725 0.000017 1 U fyyz 57 -8.351713 0.000017 1 U fxxz 2009 112 -0.000012 -6.356932 1 U py 111 -6.356300 0.000014 1 U px 2010 76 -3.552881 0.000007 2 O s 87 3.552881 -0.000007 3 O s 2011 2012 Vector 143 Occ=0.000000D+00 E= 1.068539D+00 2013 MO Center= -4.2D-12, 1.3D-12, -6.1D-08, r^2= 6.2D+00 2014 Bfn. Coefficient Function Bfn. Coefficient Function 2015 ---- ------------------- ------------ ---- ------------------- ------------ 2016 4 -27.353381 0.000000 1 U s 3 10.560869 -0.000000 1 U s 2017 38 7.654239 -0.000000 1 U dzz 33 7.528152 0.000000 1 U dxx 2018 36 7.528149 -0.000000 1 U dyy 44 3.447324 0.000000 1 U dzz 2019 42 2.916705 0.000000 1 U dyy 39 2.916704 -0.000000 1 U dxx 2020 5 -2.734776 0.000000 1 U s 32 1.503927 0.000000 1 U dzz 2021 2022 Vector 144 Occ=0.000000D+00 E= 1.068539D+00 2023 MO Center= -8.3D-15, -1.3D-14, 3.2D-11, r^2= 6.2D-02 2024 Bfn. Coefficient Function Bfn. Coefficient Function 2025 ---- ------------------- ------------ ---- ------------------- ------------ 2026 100 14.953690 22.904030 1 U s 99 -5.773472 -8.843019 1 U s 2027 134 -4.184459 -6.409186 1 U dzz 129 -4.115530 -6.303609 1 U dxx 2028 132 -4.115528 -6.303607 1 U dyy 140 -1.884601 -2.886576 1 U dzz 2029 138 -1.594519 -2.442268 1 U dyy 135 -1.594519 -2.442268 1 U dxx 2030 101 1.495062 2.289933 1 U s 128 -0.822175 -1.259295 1 U dzz 2031 2032 Vector 145 Occ=0.000000D+00 E= 1.138268D+00 2033 MO Center= 5.1D-15, 1.4D-14, 2.5D-08, r^2= 2.5D+00 2034 Bfn. Coefficient Function Bfn. Coefficient Function 2035 ---- ------------------- ------------ ---- ------------------- ------------ 2036 100 -1.315636 -3.734950 1 U s 43 1.729033 -0.609052 1 U dyz 2037 41 0.608953 1.728753 1 U dxz 99 0.517510 1.469156 1 U s 2038 132 0.363295 1.031356 1 U dyy 129 0.363295 1.031355 1 U dxx 2039 134 0.361606 1.026562 1 U dzz 95 0.968321 -0.341091 3 O py 2040 84 -0.968321 0.341091 2 O py 94 0.341036 0.968165 3 O px 2041 2042 Vector 146 Occ=0.000000D+00 E= 1.138268D+00 2043 MO Center= -5.3D-14, 3.6D-14, 1.4D-11, r^2= 1.4D-01 2044 Bfn. Coefficient Function Bfn. Coefficient Function 2045 ---- ------------------- ------------ ---- ------------------- ------------ 2046 4 3.959892 0.000000 1 U s 139 -0.000000 1.833166 1 U dyz 2047 137 1.832869 -0.000000 1 U dxz 3 -1.557638 -0.000000 1 U s 2048 36 -1.093471 -0.000000 1 U dyy 33 -1.093470 0.000000 1 U dxx 2049 38 -1.088388 -0.000000 1 U dzz 191 -0.000000 1.026640 3 O py 2050 180 0.000000 -1.026640 2 O py 190 1.026474 -0.000000 3 O px 2051 2052 Vector 147 Occ=0.000000D+00 E= 1.148052D+00 2053 MO Center= 4.2D-14, -8.1D-13, 2.7D-10, r^2= 2.8D-02 2054 Bfn. Coefficient Function Bfn. Coefficient Function 2055 ---- ------------------- ------------ ---- ------------------- ------------ 2056 137 1.835471 0.003029 1 U dxz 139 0.003029 -1.835190 1 U dyz 2057 190 1.023791 0.001690 3 O px 179 -1.023791 -0.001690 2 O px 2058 191 0.001690 -1.023636 3 O py 180 -0.001690 1.023636 2 O py 2059 176 0.907324 0.001498 2 O px 187 -0.907324 -0.001498 3 O px 2060 177 0.001498 -0.907186 2 O py 188 -0.001498 0.907186 3 O py 2061 2062 Vector 148 Occ=0.000000D+00 E= 1.148052D+00 2063 MO Center= 5.9D-13, -5.7D-13, 2.4D-08, r^2= 2.5D+00 2064 Bfn. Coefficient Function Bfn. Coefficient Function 2065 ---- ------------------- ------------ ---- ------------------- ------------ 2066 41 -1.671616 -0.758066 1 U dxz 43 0.757949 -1.671360 1 U dyz 2067 94 -0.932396 -0.422835 3 O px 83 0.932396 0.422835 2 O px 2068 95 0.422770 -0.932254 3 O py 84 -0.422770 0.932254 2 O py 2069 80 -0.826326 -0.374733 2 O px 91 0.826326 0.374733 3 O px 2070 81 0.374675 -0.826200 2 O py 92 -0.374675 0.826200 3 O py 2071 2072 Vector 149 Occ=0.000000D+00 E= 1.226367D+00 2073 MO Center= -4.7D-11, 2.5D-12, -6.2D-10, r^2= 5.0D-02 2074 Bfn. Coefficient Function Bfn. Coefficient Function 2075 ---- ------------------- ------------ ---- ------------------- ------------ 2076 112 -0.000052 -2.462913 1 U py 111 -2.462140 -0.000031 1 U px 2077 169 -0.000014 -1.768120 1 U fyzz 166 -1.767994 0.000000 1 U fxzz 2078 167 0.000023 1.180095 1 U fyyy 162 0.000023 1.180094 1 U fxxy 2079 164 1.179752 0.000013 1 U fxyy 161 1.179751 0.000013 1 U fxxx 2080 188 0.000013 1.035089 3 O py 177 0.000013 1.035089 2 O py 2081 2082 Vector 150 Occ=0.000000D+00 E= 1.226367D+00 2083 MO Center= 4.7D-11, -2.4D-12, -2.6D-08, r^2= 2.3D+00 2084 Bfn. Coefficient Function Bfn. Coefficient Function 2085 ---- ------------------- ------------ ---- ------------------- ------------ 2086 16 0.127334 2.459619 1 U py 15 -2.458843 0.127377 1 U px 2087 73 0.091436 1.765754 1 U fyzz 70 -1.765627 0.091444 1 U fxzz 2088 71 -0.061013 -1.178517 1 U fyyy 66 -0.061013 -1.178516 1 U fxxy 2089 68 1.178172 -0.061032 1 U fxyy 65 1.178171 -0.061032 1 U fxxx 2090 92 -0.053524 -1.033704 3 O py 81 -0.053524 -1.033704 2 O py 2091 2092 Vector 151 Occ=0.000000D+00 E= 1.240159D+00 2093 MO Center= -2.2D-12, -4.7D-13, -2.2D-08, r^2= 2.0D+00 2094 Bfn. Coefficient Function Bfn. Coefficient Function 2095 ---- ------------------- ------------ ---- ------------------- ------------ 2096 15 -4.196233 -0.851502 1 U px 16 0.851569 -4.195963 1 U py 2097 65 1.870704 0.379602 1 U fxxx 68 1.870703 0.379602 1 U fxyy 2098 66 -0.379633 1.870568 1 U fxxy 71 -0.379633 1.870567 1 U fyyy 2099 111 -1.722552 -0.012060 1 U px 112 -0.012355 1.722399 1 U py 2100 91 0.936813 0.190085 3 O px 80 0.936813 0.190085 2 O px 2101 2102 Vector 152 Occ=0.000000D+00 E= 1.240159D+00 2103 MO Center= 2.3D-12, -5.0D-14, -3.5D-09, r^2= 3.3D-01 2104 Bfn. Coefficient Function Bfn. Coefficient Function 2105 ---- ------------------- ------------ ---- ------------------- ------------ 2106 111 4.257381 -0.456215 1 U px 112 -0.456306 -4.257119 1 U py 2107 161 -1.897964 0.203381 1 U fxxx 164 -1.897963 0.203381 1 U fxyy 2108 162 0.203424 1.897832 1 U fxxy 167 0.203424 1.897831 1 U fyyy 2109 15 -1.716161 -0.148732 1 U px 16 0.148425 -1.716036 1 U py 2110 187 -0.950464 0.101837 3 O px 176 -0.950464 0.101837 2 O px 2111 2112 Vector 153 Occ=0.000000D+00 E= 1.591921D+00 2113 MO Center= 7.6D-15, -5.0D-15, -3.3D-09, r^2= 3.2D+00 2114 Bfn. Coefficient Function Bfn. Coefficient Function 2115 ---- ------------------- ------------ ---- ------------------- ------------ 2116 17 -18.373498 0.000000 1 U pz 64 12.782728 -0.000000 1 U fzzz 2117 67 8.282609 -0.000000 1 U fxxz 72 8.282608 -0.000000 1 U fyyz 2118 74 6.343752 -0.000000 1 U fzzz 87 4.517893 -0.000000 3 O s 2119 76 -4.517893 0.000000 2 O s 62 2.947117 -0.000000 1 U fyyz 2120 57 2.947114 -0.000000 1 U fxxz 14 2.337679 -0.000000 1 U pz 2121 2122 Vector 154 Occ=0.000000D+00 E= 1.591921D+00 2123 MO Center= -1.2D-15, -1.2D-15, -4.2D-12, r^2= 3.9D-03 2124 Bfn. Coefficient Function Bfn. Coefficient Function 2125 ---- ------------------- ------------ ---- ------------------- ------------ 2126 113 -12.109798 -13.818041 1 U pz 160 8.424974 9.613425 1 U fzzz 2127 163 5.458989 6.229049 1 U fxxz 168 5.458988 6.229048 1 U fyyz 2128 170 4.181106 4.770905 1 U fzzz 183 2.977700 3.397743 3 O s 2129 172 -2.977700 -3.397743 2 O s 158 1.942416 2.216419 1 U fyyz 2130 153 1.942414 2.216417 1 U fxxz 110 1.540742 1.758083 1 U pz 2131 2132 Vector 155 Occ=0.000000D+00 E= 2.143662D+00 2133 MO Center= 3.2D-12, -8.7D-13, 5.6D-10, r^2= 9.1D-01 2134 Bfn. Coefficient Function Bfn. Coefficient Function 2135 ---- ------------------- ------------ ---- ------------------- ------------ 2136 111 25.422219 0.000066 1 U px 112 -0.000066 25.422094 1 U py 2137 17 22.440625 0.000058 1 U pz 166 -10.264682 -0.000027 1 U fxzz 2138 169 0.000027 -10.264635 1 U fyzz 164 -10.123804 -0.000026 1 U fxyy 2139 161 -10.123803 -0.000026 1 U fxxx 167 0.000026 -10.123753 1 U fyyy 2140 162 0.000026 -10.123752 1 U fxxy 74 -8.767517 -0.000023 1 U fzzz 2141 2142 Vector 156 Occ=0.000000D+00 E= 2.143662D+00 2143 MO Center= -4.3D-13, 4.4D-13, 3.6D-11, r^2= 1.2D+00 2144 Bfn. Coefficient Function Bfn. Coefficient Function 2145 ---- ------------------- ------------ ---- ------------------- ------------ 2146 15 18.068534 -17.883437 1 U px 16 -17.883348 -18.068445 1 U py 2147 113 -15.949402 15.786014 1 U pz 70 -7.295498 7.220762 1 U fxzz 2148 73 7.220729 7.295465 1 U fyzz 68 -7.195371 7.121660 1 U fxyy 2149 65 -7.195370 7.121660 1 U fxxx 71 7.121625 7.195335 1 U fyyy 2150 66 7.121624 7.195334 1 U fxxy 170 6.231406 -6.167571 1 U fzzz 2151 2152 Vector 157 Occ=0.000000D+00 E= 2.338218D+00 2153 MO Center= 2.1D-13, -4.3D-12, -2.1D-11, r^2= 1.2D+00 2154 Bfn. Coefficient Function Bfn. Coefficient Function 2155 ---- ------------------- ------------ ---- ------------------- ------------ 2156 28 0.005992 -3.659163 1 U dxy 22 -0.004233 2.584875 1 U dxy 2157 34 -0.003485 2.128282 1 U dxy 27 1.829619 0.002996 1 U dxx 2158 30 -1.829543 -0.002996 1 U dyy 125 -1.575110 -0.002579 1 U dxz 2159 127 -0.002579 1.574720 1 U dyz 21 -1.292452 -0.002116 1 U dxx 2160 24 1.292422 0.002116 1 U dyy 119 1.098333 0.001798 1 U dxz 2161 2162 Vector 158 Occ=0.000000D+00 E= 2.338218D+00 2163 MO Center= -4.1D-12, 1.4D-12, -3.4D-11, r^2= 2.4D-01 2164 Bfn. Coefficient Function Bfn. Coefficient Function 2165 ---- ------------------- ------------ ---- ------------------- ------------ 2166 124 -2.920091 -2.205125 1 U dxy 118 2.062786 1.557726 1 U dxy 2167 130 1.698415 1.282569 1 U dxy 123 -1.102585 1.460076 1 U dxx 2168 126 1.102539 -1.460015 1 U dyy 29 -0.949210 1.256972 1 U dxz 2169 31 -1.256661 -0.948975 1 U dyz 117 0.778872 -1.031405 1 U dxx 2170 120 -0.778854 1.031381 1 U dyy 23 0.661890 -0.876493 1 U dxz 2171 2172 Vector 159 Occ=0.000000D+00 E= 2.380690D+00 2173 MO Center= -3.1D-13, 3.7D-14, 1.0D-10, r^2= 2.6D+00 2174 Bfn. Coefficient Function Bfn. Coefficient Function 2175 ---- ------------------- ------------ ---- ------------------- ------------ 2176 4 -24.413302 -0.000000 1 U s 3 23.722242 0.000000 1 U s 2177 2 -13.602772 -0.000000 1 U s 36 8.021859 0.000000 1 U dyy 2178 33 8.021837 -0.000000 1 U dxx 38 7.523658 0.000000 1 U dzz 2179 30 -3.026627 -0.000000 1 U dyy 27 -3.026588 0.000000 1 U dxx 2180 1 -2.738062 -0.000000 1 U s 32 -2.595717 0.000000 1 U dzz 2181 2182 Vector 160 Occ=0.000000D+00 E= 2.380690D+00 2183 MO Center= 9.8D-16, 2.9D-14, 2.1D-11, r^2= 4.9D-02 2184 Bfn. Coefficient Function Bfn. Coefficient Function 2185 ---- ------------------- ------------ ---- ------------------- ------------ 2186 100 0.487081 24.408443 1 U s 99 -0.473294 -23.717520 1 U s 2187 98 0.271395 13.600064 1 U s 132 -0.160048 -8.020262 1 U dyy 2188 129 -0.160047 -8.020241 1 U dxx 134 -0.150108 -7.522161 1 U dzz 2189 126 0.060386 3.026024 1 U dyy 123 0.060385 3.025986 1 U dxx 2190 97 0.054628 2.737517 1 U s 128 0.051788 2.595201 1 U dzz 2191 2192 Vector 161 Occ=0.000000D+00 E= 2.444595D+00 2193 MO Center= 6.7D-14, -1.2D-13, -6.8D-11, r^2= 1.6D-01 2194 Bfn. Coefficient Function Bfn. Coefficient Function 2195 ---- ------------------- ------------ ---- ------------------- ------------ 2196 3 4.949126 -0.000000 1 U s 4 -3.987379 0.000000 1 U s 2197 127 0.000000 -3.933557 1 U dyz 125 -3.933387 0.000000 1 U dxz 2198 2 -3.077053 0.000000 1 U s 121 -0.000000 2.776832 1 U dyz 2199 119 2.776714 -0.000000 1 U dxz 133 -0.000000 2.304890 1 U dyz 2200 131 2.304791 -0.000000 1 U dxz 38 1.723316 0.000000 1 U dzz 2201 2202 Vector 162 Occ=0.000000D+00 E= 2.444595D+00 2203 MO Center= -2.7D-16, 8.5D-15, -2.4D-10, r^2= 1.4D+00 2204 Bfn. Coefficient Function Bfn. Coefficient Function 2205 ---- ------------------- ------------ ---- ------------------- ------------ 2206 99 -0.365941 4.935579 1 U s 100 0.294829 -3.976464 1 U s 2207 31 3.922789 0.290849 1 U dyz 29 -0.290836 3.922620 1 U dxz 2208 98 0.227519 -3.068630 1 U s 25 -2.769231 -0.205320 1 U dyz 2209 23 0.205312 -2.769113 1 U dxz 37 -2.298581 -0.170425 1 U dyz 2210 35 0.170417 -2.298482 1 U dxz 134 -0.127423 1.718598 1 U dzz 2211 2212 Vector 163 Occ=0.000000D+00 E= 2.547962D+00 2213 MO Center= 1.2D-16, 1.6D-16, -9.1D-17, r^2= 6.3D-06 2214 Bfn. Coefficient Function Bfn. Coefficient Function 2215 ---- ------------------- ------------ ---- ------------------- ------------ 2216 124 2.524448 3.026848 1 U dxy 118 -1.819017 -2.181027 1 U dxy 2217 130 -1.457402 -1.747445 1 U dxy 126 1.513440 -1.262237 1 U dyy 2218 123 -1.513409 1.262211 1 U dxx 120 -1.090516 0.909511 1 U dyy 2219 117 1.090511 -0.909506 1 U dxx 132 -0.873762 0.728734 1 U dyy 2220 129 0.873683 -0.728668 1 U dxx 136 0.460567 0.552226 1 U dxy 2221 2222 Vector 164 Occ=0.000000D+00 E= 2.547962D+00 2223 MO Center= 4.3D-14, -1.4D-14, -2.1D-11, r^2= 1.4D+00 2224 Bfn. Coefficient Function Bfn. Coefficient Function 2225 ---- ------------------- ------------ ---- ------------------- ------------ 2226 28 0.006454 3.941397 1 U dxy 22 -0.004651 -2.840014 1 U dxy 2227 34 -0.003726 -2.275427 1 U dxy 30 -1.970719 0.003227 1 U dyy 2228 27 1.970678 -0.003227 1 U dxx 24 1.420011 -0.002325 1 U dyy 2229 21 -1.420003 0.002325 1 U dxx 36 1.137765 -0.001863 1 U dyy 2230 33 -1.137663 0.001863 1 U dxx 40 0.001178 0.719079 1 U dxy 2231 2232 Vector 165 Occ=0.000000D+00 E= 2.587699D+00 2233 MO Center= 2.0D-14, -3.1D-13, -2.8D-12, r^2= 2.1D-01 2234 Bfn. Coefficient Function Bfn. Coefficient Function 2235 ---- ------------------- ------------ ---- ------------------- ------------ 2236 125 -3.689955 -0.006340 1 U dxz 127 -0.006340 3.689926 1 U dyz 2237 119 2.638141 0.004533 1 U dxz 121 0.004533 -2.638117 1 U dyz 2238 131 2.148943 0.003692 1 U dxz 133 0.003692 -2.148926 1 U dyz 2239 28 -0.002623 1.526816 1 U dxy 22 0.001898 -1.104766 1 U dxy 2240 34 0.001512 -0.880094 1 U dxy 30 0.763410 0.001312 1 U dyy 2241 2242 Vector 166 Occ=0.000000D+00 E= 2.587699D+00 2243 MO Center= 1.8D-13, -2.5D-13, -1.3D-10, r^2= 1.2D+00 2244 Bfn. Coefficient Function Bfn. Coefficient Function 2245 ---- ------------------- ------------ ---- ------------------- ------------ 2246 29 -3.518551 -1.111578 1 U dxz 31 1.111569 -3.518524 1 U dyz 2247 23 2.515596 0.794725 1 U dxz 25 -0.794718 2.515573 1 U dyz 2248 35 2.049121 0.647357 1 U dxz 37 -0.647352 2.049105 1 U dyz 2249 124 -0.459945 1.455894 1 U dxy 118 0.332804 -1.053448 1 U dxy 2250 130 0.265123 -0.839213 1 U dxy 126 -0.727948 -0.229973 1 U dyy 2251 2252 Vector 167 Occ=0.000000D+00 E= 2.677387D+00 2253 MO Center= -7.8D-14, 3.1D-13, -8.0D-14, r^2= 1.4D-03 2254 Bfn. Coefficient Function Bfn. Coefficient Function 2255 ---- ------------------- ------------ ---- ------------------- ------------ 2256 111 -22.430809 16.692107 1 U px 112 16.691749 22.430322 1 U py 2257 166 9.040184 -6.727342 1 U fxzz 169 -6.727198 -9.039988 1 U fyzz 2258 164 8.896780 -6.620626 1 U fxyy 161 8.896780 -6.620626 1 U fxxx 2259 167 -6.620484 -8.896587 1 U fyyy 162 -6.620484 -8.896586 1 U fxxy 2260 151 7.311858 -5.441191 1 U fxxx 154 7.311857 -5.441190 1 U fxyy 2261 2262 Vector 168 Occ=0.000000D+00 E= 2.677387D+00 2263 MO Center= -2.1D-12, 9.6D-13, -2.7D-11, r^2= 1.4D+00 2264 Bfn. Coefficient Function Bfn. Coefficient Function 2265 ---- ------------------- ------------ ---- ------------------- ------------ 2266 15 -26.673719 -8.383336 1 U px 16 8.383158 -26.673142 1 U py 2267 70 10.750185 3.378697 1 U fxzz 73 -3.378625 10.749952 1 U fyzz 2268 68 10.579655 3.325101 1 U fxyy 65 10.579654 3.325100 1 U fxxx 2269 71 -3.325030 10.579426 1 U fyyy 66 -3.325030 10.579425 1 U fxxy 2270 55 8.694936 2.732749 1 U fxxx 58 8.694934 2.732748 1 U fxyy 2271 2272 Vector 169 Occ=0.000000D+00 E= 2.718887D+00 2273 MO Center= -3.4D-13, 3.5D-13, -8.1D-10, r^2= 1.7D+00 2274 Bfn. Coefficient Function Bfn. Coefficient Function 2275 ---- ------------------- ------------ ---- ------------------- ------------ 2276 17 -31.441346 -0.000228 1 U pz 112 -0.000113 15.408507 1 U py 2277 111 15.407233 0.000111 1 U px 74 12.267416 0.000089 1 U fzzz 2278 72 12.253551 0.000089 1 U fyyz 67 12.253550 0.000089 1 U fxxz 2279 64 10.942987 0.000079 1 U fzzz 57 10.478792 0.000076 1 U fxxz 2280 62 10.478790 0.000076 1 U fyyz 11 6.711377 0.000049 1 U pz 2281 2282 Vector 170 Occ=0.000000D+00 E= 2.718887D+00 2283 MO Center= -1.5D-14, -9.6D-15, -4.5D-12, r^2= 4.2D-01 2284 Bfn. Coefficient Function Bfn. Coefficient Function 2285 ---- ------------------- ------------ ---- ------------------- ------------ 2286 113 -5.201466 -31.008112 1 U pz 16 -15.196191 2.549091 1 U py 2287 15 -2.548878 -15.194935 1 U px 170 2.029447 12.098382 1 U fzzz 2288 168 2.027153 12.084708 1 U fyyz 163 2.027153 12.084707 1 U fxxz 2289 160 1.810341 10.792202 1 U fzzz 153 1.733548 10.334403 1 U fxxz 2290 158 1.733547 10.334402 1 U fyyz 107 1.110289 6.618900 1 U pz 2291 2292 Vector 171 Occ=0.000000D+00 E= 3.311084D+00 2293 MO Center= 8.8D-16, 5.3D-16, -1.2D-12, r^2= 1.3D-02 2294 Bfn. Coefficient Function Bfn. Coefficient Function 2295 ---- ------------------- ------------ ---- ------------------- ------------ 2296 134 5.240571 3.053541 1 U dzz 99 4.375398 2.549428 1 U s 2297 100 -3.855431 -2.246457 1 U s 128 -2.870486 -1.672556 1 U dzz 2298 172 -2.196542 -1.279866 2 O s 183 -2.196542 -1.279866 3 O s 2299 98 -1.774775 -1.034114 1 U s 122 1.747823 1.018410 1 U dzz 2300 140 -1.437525 -0.837607 1 U dzz 171 -1.166464 -0.679667 2 O s 2301 2302 Vector 172 Occ=0.000000D+00 E= 3.311084D+00 2303 MO Center= -1.4D-14, 8.1D-15, 1.8D-09, r^2= 3.8D+00 2304 Bfn. Coefficient Function Bfn. Coefficient Function 2305 ---- ------------------- ------------ ---- ------------------- ------------ 2306 38 6.065286 0.000000 1 U dzz 3 5.063960 0.000000 1 U s 2307 4 -4.462165 -0.000000 1 U s 32 -3.322218 -0.000000 1 U dzz 2308 76 -2.542214 -0.000000 2 O s 87 -2.542214 -0.000000 3 O s 2309 2 -2.054073 -0.000000 1 U s 26 2.022881 0.000000 1 U dzz 2310 44 -1.663750 -0.000000 1 U dzz 75 -1.350032 -0.000000 2 O s 2311 2312 Vector 173 Occ=0.000000D+00 E= 3.317778D+00 2313 MO Center= 8.6D-16, 1.2D-15, -1.2D-12, r^2= 1.4D-02 2314 Bfn. Coefficient Function Bfn. Coefficient Function 2315 ---- ------------------- ------------ ---- ------------------- ------------ 2316 100 5.787612 8.421836 1 U s 128 -4.182707 -6.086461 1 U dzz 2317 172 2.546175 3.705063 2 O s 183 2.546175 3.705063 3 O s 2318 134 -1.984297 -2.887447 1 U dzz 132 -1.666774 -2.425404 1 U dyy 2319 129 -1.666774 -2.425403 1 U dxx 98 -1.339507 -1.949181 1 U s 2320 178 -1.200107 -1.746334 2 O pz 189 1.200107 1.746334 3 O pz 2321 2322 Vector 174 Occ=0.000000D+00 E= 3.317778D+00 2323 MO Center= -2.4D-13, 7.6D-14, 3.2D-09, r^2= 3.3D+00 2324 Bfn. Coefficient Function Bfn. Coefficient Function 2325 ---- ------------------- ------------ ---- ------------------- ------------ 2326 4 -10.218795 0.000000 1 U s 32 7.385123 -0.000000 1 U dzz 2327 76 -4.495609 0.000000 2 O s 87 -4.495609 0.000000 3 O s 2328 38 3.503539 -0.000000 1 U dzz 36 2.942910 -0.000000 1 U dyy 2329 33 2.942909 0.000000 1 U dxx 2 2.365076 -0.000000 1 U s 2330 82 2.118948 -0.000000 2 O pz 93 -2.118948 0.000000 3 O pz 2331 2332 Vector 175 Occ=0.000000D+00 E= 4.019702D+00 2333 MO Center= -7.7D-14, 8.1D-14, -1.6D-11, r^2= 1.5D-02 2334 Bfn. Coefficient Function Bfn. Coefficient Function 2335 ---- ------------------- ------------ ---- ------------------- ------------ 2336 113 -10.268556 10.838488 1 U pz 183 -6.469327 6.828391 3 O s 2337 172 6.469327 -6.828391 2 O s 163 5.254214 -5.545837 1 U fxxz 2338 168 5.254214 -5.545836 1 U fyyz 160 -3.703770 3.909339 1 U fzzz 2339 170 3.267828 -3.449201 1 U fzzz 158 2.396264 -2.529263 1 U fyyz 2340 153 2.396263 -2.529262 1 U fxxz 189 -2.253452 2.378525 3 O pz 2341 2342 Vector 176 Occ=0.000000D+00 E= 4.019702D+00 2343 MO Center= 6.8D-14, -7.3D-14, -5.6D-09, r^2= 5.2D+00 2344 Bfn. Coefficient Function Bfn. Coefficient Function 2345 ---- ------------------- ------------ ---- ------------------- ------------ 2346 17 14.930374 0.000021 1 U pz 87 9.406334 0.000013 3 O s 2347 76 -9.406334 -0.000013 2 O s 67 -7.639573 -0.000011 1 U fxxz 2348 72 -7.639572 -0.000011 1 U fyyz 64 5.385243 0.000007 1 U fzzz 2349 74 -4.751388 -0.000007 1 U fzzz 62 -3.484143 -0.000005 1 U fyyz 2350 57 -3.484142 -0.000005 1 U fxxz 93 3.276496 0.000005 3 O pz 2351 2352 Vector 177 Occ=0.000000D+00 E= 8.983077D+00 2353 MO Center= 1.6D-15, 8.6D-16, -7.6D-13, r^2= 3.2D-01 2354 Bfn. Coefficient Function Bfn. Coefficient Function 2355 ---- ------------------- ------------ ---- ------------------- ------------ 2356 15 -0.166716 -12.752625 1 U px 16 -12.752623 0.166716 1 U py 2357 113 0.163638 12.517134 1 U pz 9 0.078198 5.981633 1 U px 2358 10 5.981632 -0.078198 1 U py 107 -0.078011 -5.967317 1 U pz 2359 70 0.067228 5.142490 1 U fxzz 73 5.142489 -0.067228 1 U fyzz 2360 65 0.065918 5.042268 1 U fxxx 68 0.065918 5.042268 1 U fxyy 2361 2362 Vector 178 Occ=0.000000D+00 E= 8.983077D+00 2363 MO Center= 1.6D-12, 1.0D-13, 7.1D-11, r^2= 3.0D-01 2364 Bfn. Coefficient Function Bfn. Coefficient Function 2365 ---- ------------------- ------------ ---- ------------------- ------------ 2366 111 12.753714 0.000016 1 U px 112 -0.000016 12.753713 1 U py 2367 17 12.518204 0.000015 1 U pz 105 -5.982145 -0.000007 1 U px 2368 106 0.000007 -5.982144 1 U py 11 -5.967827 -0.000007 1 U pz 2369 166 -5.142929 -0.000006 1 U fxzz 169 0.000006 -5.142929 1 U fyzz 2370 161 -5.042699 -0.000006 1 U fxxx 164 -5.042699 -0.000006 1 U fxyy 2371 2372 Vector 179 Occ=0.000000D+00 E= 9.490833D+00 2373 MO Center= -1.9D-12, -8.1D-14, -7.7D-11, r^2= 1.3D+00 2374 Bfn. Coefficient Function Bfn. Coefficient Function 2375 ---- ------------------- ------------ ---- ------------------- ------------ 2376 3 -48.522298 0.000000 1 U s 2 26.759173 -0.000000 1 U s 2377 4 18.384419 -0.000000 1 U s 32 6.476119 0.000000 1 U dzz 2378 33 -6.221478 0.000000 1 U dxx 36 -6.221478 -0.000000 1 U dyy 2379 38 -6.179977 0.000000 1 U dzz 27 5.867677 -0.000000 1 U dxx 2380 30 5.867676 0.000000 1 U dyy 24 3.986473 -0.000000 1 U dyy 2381 2382 Vector 180 Occ=0.000000D+00 E= 9.490833D+00 2383 MO Center= -4.9D-19, 9.1D-18, -1.4D-14, r^2= 1.0D-06 2384 Bfn. Coefficient Function Bfn. Coefficient Function 2385 ---- ------------------- ------------ ---- ------------------- ------------ 2386 99 1.980463 -48.481865 1 U s 98 -1.092190 26.736874 1 U s 2387 100 -0.750370 18.369099 1 U s 128 -0.264326 6.470722 1 U dzz 2388 129 0.253933 -6.216294 1 U dxx 132 0.253933 -6.216293 1 U dyy 2389 134 0.252239 -6.174827 1 U dzz 123 -0.239492 5.862787 1 U dxx 2390 126 -0.239492 5.862786 1 U dyy 120 -0.162710 3.983151 1 U dyy 2391 2392 Vector 181 Occ=0.000000D+00 E= 1.282038D+01 2393 MO Center= -3.7D-13, -4.6D-14, -5.4D-13, r^2= 3.8D-01 2394 Bfn. Coefficient Function Bfn. Coefficient Function 2395 ---- ------------------- ------------ ---- ------------------- ------------ 2396 15 -13.371111 1.671286 1 U px 16 -1.671269 -13.370979 1 U py 2397 9 6.876703 -0.859535 1 U px 10 0.859527 6.876636 1 U py 2398 70 5.399741 -0.674926 1 U fxzz 73 0.674919 5.399688 1 U fyzz 2399 65 5.291742 -0.661427 1 U fxxx 68 5.291742 -0.661427 1 U fxyy 2400 66 0.661421 5.291690 1 U fxxy 71 0.661421 5.291690 1 U fyyy 2401 2402 Vector 182 Occ=0.000000D+00 E= 1.282038D+01 2403 MO Center= -7.4D-18, -1.5D-18, 7.5D-18, r^2= 8.0D-07 2404 Bfn. Coefficient Function Bfn. Coefficient Function 2405 ---- ------------------- ------------ ---- ------------------- ------------ 2406 111 -2.095691 13.311194 1 U px 112 13.311062 2.095671 1 U py 2407 105 1.077805 -6.845888 1 U px 106 -6.845821 -1.077794 1 U py 2408 166 0.846316 -5.375544 1 U fxzz 169 -5.375491 -0.846308 1 U fyzz 2409 161 0.829389 -5.268030 1 U fxxx 164 0.829389 -5.268030 1 U fxyy 2410 162 -5.267978 -0.829381 1 U fxxy 167 -5.267978 -0.829381 1 U fyyy 2411 2412 Vector 183 Occ=0.000000D+00 E= 1.291686D+01 2413 MO Center= -1.2D-13, -2.2D-14, -2.0D-11, r^2= 5.0D-01 2414 Bfn. Coefficient Function Bfn. Coefficient Function 2415 ---- ------------------- ------------ ---- ------------------- ------------ 2416 17 15.881598 -0.000007 1 U pz 11 -8.272821 0.000004 1 U pz 2417 112 -0.000002 -7.608194 1 U py 111 -7.607956 0.000004 1 U px 2418 74 -6.233844 0.000003 1 U fzzz 72 -6.162265 0.000003 1 U fyyz 2419 67 -6.162265 0.000003 1 U fxxz 64 -5.864844 0.000003 1 U fzzz 2420 57 -5.459133 0.000002 1 U fxxz 62 -5.459133 0.000002 1 U fyyz 2421 2422 Vector 184 Occ=0.000000D+00 E= 1.291686D+01 2423 MO Center= 1.0D-14, -2.0D-15, -1.7D-13, r^2= 1.2D-01 2424 Bfn. Coefficient Function Bfn. Coefficient Function 2425 ---- ------------------- ------------ ---- ------------------- ------------ 2426 113 -15.621968 2.859939 1 U pz 107 8.137578 -1.489759 1 U pz 2427 16 1.370075 7.483816 1 U py 15 -7.483582 1.370030 1 U px 2428 170 6.131935 -1.122583 1 U fzzz 168 6.061526 -1.109693 1 U fyyz 2429 163 6.061526 -1.109693 1 U fxxz 160 5.768966 -1.056134 1 U fzzz 2430 153 5.369889 -0.983074 1 U fxxz 158 5.369888 -0.983074 1 U fyyz 2431 2432 Vector 185 Occ=0.000000D+00 E= 3.600336D+01 2433 MO Center= 1.6D-13, 2.1D-13, 2.7D-12, r^2= 3.9D-01 2434 Bfn. Coefficient Function Bfn. Coefficient Function 2435 ---- ------------------- ------------ ---- ------------------- ------------ 2436 3 -34.096238 0.000000 1 U s 2 16.039989 -0.000000 1 U s 2437 4 10.627785 -0.000000 1 U s 32 4.265286 0.000000 1 U dzz 2438 27 4.003790 -0.000000 1 U dxx 30 4.003790 0.000000 1 U dyy 2439 24 3.754849 -0.000000 1 U dyy 21 3.754849 0.000000 1 U dxx 2440 26 3.680853 -0.000000 1 U dzz 33 -3.609354 0.000000 1 U dxx 2441 2442 Vector 186 Occ=0.000000D+00 E= 3.600336D+01 2443 MO Center= -7.1D-21, -2.9D-19, 1.4D-17, r^2= 5.4D-09 2444 Bfn. Coefficient Function Bfn. Coefficient Function 2445 ---- ------------------- ------------ ---- ------------------- ------------ 2446 99 0.825698 34.086239 1 U s 98 -0.388436 -16.035285 1 U s 2447 100 -0.257370 -10.624668 1 U s 128 -0.103291 -4.264035 1 U dzz 2448 123 -0.096959 -4.002615 1 U dxx 126 -0.096959 -4.002615 1 U dyy 2449 120 -0.090930 -3.753748 1 U dyy 117 -0.090930 -3.753748 1 U dxx 2450 122 -0.089138 -3.679773 1 U dzz 129 0.087407 3.608296 1 U dxx 2451 2452 Vector 187 Occ=0.000000D+00 E= 3.737657D+01 2453 MO Center= 1.6D-15, -1.9D-15, -1.1D-14, r^2= 1.0D-01 2454 Bfn. Coefficient Function Bfn. Coefficient Function 2455 ---- ------------------- ------------ ---- ------------------- ------------ 2456 113 -4.413049 5.361523 1 U pz 16 -5.306590 -4.367834 1 U py 2457 15 4.367834 -5.306590 1 U px 107 3.596922 -4.369989 1 U pz 2458 10 4.330774 3.564643 1 U py 9 -3.564643 4.330773 1 U px 2459 51 -2.592600 -2.133959 1 U fyyy 46 -2.592600 -2.133959 1 U fxxy 2460 48 2.133959 -2.592600 1 U fxyy 45 2.133959 -2.592600 1 U fxxx 2461 2462 Vector 188 Occ=0.000000D+00 E= 3.737657D+01 2463 MO Center= -3.1D-13, -2.0D-13, -3.4D-12, r^2= 1.0D-01 2464 Bfn. Coefficient Function Bfn. Coefficient Function 2465 ---- ------------------- ------------ ---- ------------------- ------------ 2466 17 6.944129 0.000008 1 U pz 112 -0.000008 6.872981 1 U py 2467 111 6.872981 0.000008 1 U px 11 -5.659916 -0.000006 1 U pz 2468 106 0.000006 -5.609125 1 U py 105 -5.609124 -0.000006 1 U px 2469 147 -0.000004 3.357880 1 U fyyy 142 -0.000004 3.357880 1 U fxxy 2470 144 3.357879 0.000004 1 U fxyy 141 3.357879 0.000004 1 U fxxx 2471 2472 Vector 189 Occ=0.000000D+00 E= 4.881067D+01 2473 MO Center= -6.1D-14, -4.4D-14, -8.6D-15, r^2= 1.4D-01 2474 Bfn. Coefficient Function Bfn. Coefficient Function 2475 ---- ------------------- ------------ ---- ------------------- ------------ 2476 16 -4.598620 -6.405559 1 U py 15 -6.405558 4.598619 1 U px 2477 10 3.830479 5.335591 1 U py 9 5.335590 -3.830478 1 U px 2478 51 -2.329713 -3.245128 1 U fyyy 46 -2.329713 -3.245128 1 U fxxy 2479 48 -3.245128 2.329712 1 U fxyy 45 -3.245128 2.329712 1 U fxxx 2480 53 -2.327365 -3.241858 1 U fyzz 50 -3.241857 2.327364 1 U fxzz 2481 2482 Vector 190 Occ=0.000000D+00 E= 4.881067D+01 2483 MO Center= -2.2D-21, 1.0D-20, 1.4D-20, r^2= 1.9D-08 2484 Bfn. Coefficient Function Bfn. Coefficient Function 2485 ---- ------------------- ------------ ---- ------------------- ------------ 2486 112 -7.593608 2.124996 1 U py 111 -2.124995 -7.593607 1 U px 2487 106 6.325192 -1.770042 1 U py 105 1.770041 6.325190 1 U px 2488 147 -3.847007 1.076547 1 U fyyy 142 -3.847007 1.076547 1 U fxxy 2489 144 -1.076546 -3.847007 1 U fxyy 141 -1.076546 -3.847007 1 U fxxx 2490 149 -3.843131 1.075462 1 U fyzz 146 -1.075462 -3.843130 1 U fxzz 2491 2492 Vector 191 Occ=0.000000D+00 E= 4.894305D+01 2493 MO Center= 6.8D-17, -3.8D-16, -2.6D-15, r^2= 4.6D-02 2494 Bfn. Coefficient Function Bfn. Coefficient Function 2495 ---- ------------------- ------------ ---- ------------------- ------------ 2496 113 1.601977 -9.212579 1 U pz 107 -1.333172 7.666744 1 U pz 2497 150 0.799668 -4.598698 1 U fzzz 148 0.797801 -4.587960 1 U fyyz 2498 143 0.797801 -4.587960 1 U fxxz 15 0.770148 -4.428927 1 U px 2499 16 -4.428923 -0.770145 1 U py 9 -0.641474 3.688953 1 U px 2500 10 3.688950 0.641471 1 U py 170 -0.630416 3.625368 1 U fzzz 2501 2502 Vector 192 Occ=0.000000D+00 E= 4.894305D+01 2503 MO Center= -2.1D-14, -1.5D-14, -8.0D-13, r^2= 1.8D-01 2504 Bfn. Coefficient Function Bfn. Coefficient Function 2505 ---- ------------------- ------------ ---- ------------------- ------------ 2506 17 -9.350826 0.000001 1 U pz 11 7.781794 -0.000001 1 U pz 2507 54 -4.667707 0.000001 1 U fzzz 52 -4.656808 0.000001 1 U fyyz 2508 47 -4.656808 0.000001 1 U fxxz 111 4.495389 -0.000002 1 U px 2509 112 -0.000000 4.495385 1 U py 105 -3.744311 0.000001 1 U px 2510 106 0.000000 -3.744308 1 U py 74 3.679771 -0.000001 1 U fzzz 2511 2512 2513 --------------------------------------------- 2514 Total Density - Mulliken Population Analysis 2515 --------------------------------------------- 2516 2517 Atom Charge Shell Charges 2518 ----------- ------ ------------------------------------------------------- 2519 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 2520 2 O 6 5.94 0.92 1.00 2.65 1.36 0.01 2521 3 O 6 5.94 0.92 1.00 2.65 1.36 0.01 2522 2523 -------------------------------------------- 2524 Spin Density - Mulliken Population Analysis 2525 -------------------------------------------- 2526 2527 Atom Charge Shell Charges 2528 ----------- ------ ------------------------------------------------------- 2529 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 2530 2 O 6 0.00 0.00 0.00 0.00 -0.00 -0.00 2531 3 O 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 2532 2533 alpha - beta orbital overlaps 2534 ----------------------------- 2535 2536 2537 alpha 1 2 3 4 5 6 7 8 9 10 2538 beta 2 2 2 2 2 9 10 11 9 10 2539 overlap 0.841 1.114 0.620 0.139 0.015 0.159 0.159 0.124 0.385 0.385 2540 2541 2542 alpha 11 12 13 14 15 16 17 18 19 20 2543 beta 11 9 10 14 9 10 17 50 53 47 2544 overlap 0.285 0.267 0.267 0.274 0.032 0.032 0.224 0.017 0.017 0.010 2545 2546 2547 alpha 21 22 23 24 25 26 27 28 29 30 2548 beta 90 28 29 90 31 2 90 28 29 90 2549 overlap 0.027 0.000 0.058 0.027 0.058 0.095 0.070 0.000 0.167 0.070 2550 2551 2552 alpha 31 32 33 34 35 36 37 38 39 40 2553 beta 31 90 2 29 29 2 31 2 2 28 2554 overlap 0.167 0.114 0.046 0.000 0.020 0.046 0.020 0.091 0.020 0.000 2555 2556 2557 alpha 41 42 43 44 45 46 47 48 49 50 2558 beta 29 2 31 90 50 53 47 50 49 50 2559 overlap 0.048 0.020 0.048 0.011 0.188 0.188 0.864 0.188 0.029 0.706 2560 2561 2562 alpha 51 52 53 54 55 56 57 58 59 60 2563 beta 53 52 53 47 50 53 47 50 49 50 2564 overlap 0.188 0.864 0.706 0.547 0.079 0.079 0.279 0.079 0.004 0.330 2565 2566 2567 alpha 61 62 63 64 65 66 67 68 69 70 2568 beta 53 52 53 47 9 10 14 9 49 50 2569 overlap 0.079 0.279 0.330 0.113 0.008 0.008 0.071 0.008 0.000 0.133 2570 2571 2572 alpha 71 72 73 74 75 76 77 78 79 80 2573 beta 10 14 53 47 76 76 50 53 79 77 2574 overlap 0.008 0.071 0.133 0.125 0.276 0.386 0.302 0.302 0.275 0.195 2575 2576 2577 alpha 81 82 83 84 85 86 87 88 89 90 2578 beta 78 79 50 53 90 87 87 50 53 90 2579 overlap 0.195 0.099 0.045 0.045 0.018 0.276 0.386 0.302 0.302 0.275 2580 2581 2582 alpha 91 92 93 94 95 96 2583 beta 88 89 90 50 53 79 2584 overlap 0.195 0.195 0.099 0.045 0.045 0.018 2585 2586 -------------------------- 2587 Expectation value of S2: 2588 -------------------------- 2589 <S2> = 0.6454 (Exact = 0.0000) 2590 2591 2592 Multipole analysis of the density 2593 --------------------------------- 2594 2595 L x y z total alpha beta nuclear 2596 - - - - ----- ----- ---- ------- 2597 0 0 0 0 2.000000 -12.000000 -12.000000 26.000000 2598 2599 1 1 0 0 0.000000 0.000000 0.000000 0.000000 2600 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 2601 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 2602 2603 2 2 0 0 -20.525243 -10.262622 -10.262622 0.000000 2604 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2605 2 1 0 1 -0.000001 -0.000000 -0.000000 0.000000 2606 2 0 2 0 -20.525452 -10.262726 -10.262726 0.000000 2607 2 0 1 1 -0.000011 -0.000006 -0.000006 0.000000 2608 2 0 0 2 -27.243593 -74.095628 -74.095628 120.947663 2609 2610 2611 Parallel integral file used 59 records with 0 large values 2612 2613 2614 Task times cpu: 3.7s wall: 3.9s 2615 2616 2617 NWChem Input Module 2618 ------------------- 2619 2620 2621 2622 NWChem DFT Module 2623 ----------------- 2624 2625 2626 uo2_sodft_grad 2627 2628 2629 2630 2631 Summary of "ao basis" -> "ao basis" (cartesian) 2632 ------------------------------------------------------------------------------ 2633 Tag Description Shells Functions and Types 2634 ---------------- ------------------------------ ------ --------------------- 2635 U user specified 17 74 5s5p4d3f 2636 O user specified 5 11 2s3p 2637 2638 2639 Spin-Orbit DFT 2640 -------------- 2641 2642 2643 2644 The DFT is already converged 2645 2646 Total DFT energy = -81.728199300995 2647 2648 2649 General Information 2650 ------------------- 2651 SCF calculation type: DFT 2652 Wavefunction type: spin polarized. 2653 No. of atoms : 3 2654 No. of electrons : 24 2655 Alpha electrons : 12 2656 Beta electrons : 12 2657 Charge : 2 2658 Spin multiplicity: 1 2659 Use of symmetry is: off; symmetry adaption is: off 2660 Maximum number of iterations: 100 2661 AO basis - number of functions: 96 2662 number of shells: 27 2663 Convergence on energy requested: 1.00D-06 2664 Convergence on density requested: 1.00D-05 2665 Convergence on gradient requested: 1.00D-05 2666 2667 XC Information 2668 -------------- 2669 Hartree-Fock (Exact) Exchange 1.000 2670 2671 Convergence Information 2672 ----------------------- 2673 Convergence aids based upon iterative change in 2674 total energy or number of iterations. 2675 Levelshifting, if invoked, occurs when the 2676 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2677 DIIS, if invoked, will attempt to extrapolate 2678 using up to (NFOCK): 10 stored Fock matrices. 2679 2680 Damping( 0%) Levelshifting(0.0) DIIS 2681 --------------- ------------------- --------------- 2682 dE on: start ASAP start 2683 dE off: 2 iters 100 iters 100 iters 2684 2685 2686 Screening Tolerance Information 2687 ------------------------------- 2688 Density screening/tol_rho: 1.00D-10 2689 AO Gaussian exp screening on grid/accAOfunc: 14 2690 CD Gaussian exp screening on grid/accCDfunc: 20 2691 XC Gaussian exp screening on grid/accXCfunc: 20 2692 Schwarz screening/accCoul: 1.00D-10 2693 2694 2695 2696 NWChem DFT Gradient Module 2697 -------------------------- 2698 2699 2700 uo2_sodft_grad 2701 2702 2703 2704 charge = 2.00 2705 wavefunction = open shell 2706 2707 2708 Read molecular orbitals from ./uo2_sodft_grad.movecs 2709 2710 2711 Read molecular orbitals from ./uo2_sodft_grad.movecs 2712 2713 2714 Read molecular orbitals from ./uo2_sodft_grad.movecs 2715 2716 2717 2718 sodft ENERGY GRADIENTS 2719 2720 atom coordinates gradient 2721 x y z x y z 2722 1 U 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 2723 2 O 0.000000 0.000000 3.174740 -0.000000 -0.000001 -0.039173 2724 3 O 0.000000 0.000000 -3.174740 0.000000 0.000001 0.039173 2725 2726 ---------------------------------------- 2727 | Time | 1-e(secs) | 2-e(secs) | 2728 ---------------------------------------- 2729 | CPU | 0.07 | 1.07 | 2730 ---------------------------------------- 2731 | WALL | 0.07 | 1.10 | 2732 ---------------------------------------- 2733 2734 Task times cpu: 1.2s wall: 1.3s 2735 2736 2737 NWChem Input Module 2738 ------------------- 2739 2740 2741 Summary of allocated global arrays 2742----------------------------------- 2743 No active global arrays 2744 2745 2746 2747 GA Statistics for process 0 2748 ------------------------------ 2749 2750 create destroy get put acc scatter gather read&inc 2751calls: 2488 2488 2.33e+05 1.41e+04 1.18e+04 1 0 1187 2752number of processes/call 1.15e+00 1.59e+00 1.01e+00 3.00e+00 0.00e+00 2753bytes total: 1.71e+08 2.04e+08 1.34e+07 1.92e+02 0.00e+00 9.50e+03 2754bytes remote: 9.13e+07 9.33e+07 2.86e+06 1.28e+02 0.00e+00 0.00e+00 2755Max memory consumed for GA by this process: 8134656 bytes 2756 2757MA_summarize_allocated_blocks: starting scan ... 2758MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 2759MA usage statistics: 2760 2761 allocation statistics: 2762 heap stack 2763 ---- ----- 2764 current number of blocks 0 0 2765 maximum number of blocks 45 58 2766 current total bytes 0 0 2767 maximum total bytes 59910920 57298936 2768 maximum total K-bytes 59911 57299 2769 maximum total M-bytes 60 58 2770 2771 2772 CITATION 2773 -------- 2774 Please cite the following reference when publishing 2775 results obtained with NWChem: 2776 2777 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 2778 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 2779 E. Apra, T.L. Windus, W.A. de Jong 2780 "NWChem: a comprehensive and scalable open-source 2781 solution for large scale molecular simulations" 2782 Comput. Phys. Commun. 181, 1477 (2010) 2783 doi:10.1016/j.cpc.2010.04.018 2784 2785 AUTHORS 2786 ------- 2787 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 2788 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 2789 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 2790 S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, 2791 V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, 2792 M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, 2793 R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, 2794 R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, 2795 J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, 2796 A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, 2797 A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, 2798 H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, 2799 K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, 2800 H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, 2801 A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, 2802 R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 2803 K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 2804 A. T. Wong, Z. Zhang. 2805 2806 Total times cpu: 5.0s wall: 6.2s 2807