1 argument 1 = /home/edo/park/nwchem-6.8/QA/tests/c2h4/c2h4.nw 2 3 4 5============================== echo of input deck ============================== 6 7title "c2h4 test" 8 9start c2h4_dat 10 11echo 12 13#memory stack 500 mb heap 100 mb global 1400 mb noverify 14 15# C1 symmetry: total energy is -77.891420365233 16# C2v symmetry: total energy is -77.862506448702 17# D2d symmetry: total energy is -77.747117694241 18 19charge 0 20geometry autosym units angstrom 21zmat 22C 23C 1 r1 24H 1 r2 2 a2 25H 1 r2 2 a2 3 so 26H 2 r2 1 a2 3 al 27H 2 r2 1 a2 5 so 28variables 29r1 1.451 30r2 1.080 31a2 121.45 32al 90.0 33so 180.0 34end 35#symmetry c2v 36end 37 38basis 39 * library cc-pvtz 40end 41 42scf 43 singlet 44 vectors input atomic swap 10 8 45 rhf 46 thresh 1e-10 47 print "final vectors analysis" 48end 49 50task scf energy 51 52scf 53 singlet 54 uhf 55 thresh 1e-10 56end 57 58task scf energy 59 60dft 61 cgmin 62 xc hfexch 63 mult 1 64 vectors input atomic swap 10 8 65 convergence energy 1d-10 66 print "final vectors analysis" 67end 68 69task dft energy 70 71dft 72 cgmin 73 odft 74 xc hfexch 75 mult 1 76end 77 78task dft energy 79 80================================================================================ 81 82 83 84 85 86 87 Northwest Computational Chemistry Package (NWChem) 6.8 88 ------------------------------------------------------ 89 90 91 Environmental Molecular Sciences Laboratory 92 Pacific Northwest National Laboratory 93 Richland, WA 99352 94 95 Copyright (c) 1994-2017 96 Pacific Northwest National Laboratory 97 Battelle Memorial Institute 98 99 NWChem is an open-source computational chemistry package 100 distributed under the terms of the 101 Educational Community License (ECL) 2.0 102 A copy of the license is included with this distribution 103 in the LICENSE.TXT file 104 105 ACKNOWLEDGMENT 106 -------------- 107 108 This software and its documentation were developed at the 109 EMSL at Pacific Northwest National Laboratory, a multiprogram 110 national laboratory, operated for the U.S. Department of Energy 111 by Battelle under Contract Number DE-AC05-76RL01830. Support 112 for this work was provided by the Department of Energy Office 113 of Biological and Environmental Research, Office of Basic 114 Energy Sciences, and the Office of Advanced Scientific Computing. 115 116 117 Job information 118 --------------- 119 120 hostname = lagrange 121 program = /home/edo/park/nwchem-6.8/bin/LINUX64/nwchem 122 date = Wed Sep 13 11:14:40 2017 123 124 compiled = Wed_Sep_13_11:12:04_2017 125 source = /home/edo/park/nwchem-6.8 126 nwchem branch = 6.8 127 nwchem revision = 29434 128 ga revision = N/A 129 input = /home/edo/park/nwchem-6.8/QA/tests/c2h4/c2h4.nw 130 prefix = c2h4_dat. 131 data base = ./c2h4_dat.db 132 status = startup 133 nproc = 3 134 time left = -1s 135 136 137 138 Memory information 139 ------------------ 140 141 heap = 13107200 doubles = 100.0 Mbytes 142 stack = 13107197 doubles = 100.0 Mbytes 143 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 144 total = 52428797 doubles = 400.0 Mbytes 145 verify = yes 146 hardfail = no 147 148 149 Directory information 150 --------------------- 151 152 0 permanent = . 153 0 scratch = . 154 155 156 157 158 NWChem Input Module 159 ------------------- 160 161 162 c2h4 test 163 --------- 164 165 Scaling coordinates for geometry "geometry" by 1.889725989 166 (inverse scale = 0.529177249) 167 168 D2D symmetry detected 169 170 171 Geometry "geometry" -> "" 172 ------------------------- 173 174 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 175 176 No. Tag Charge X Y Z 177 ---- ---------------- ---------- -------------- -------------- -------------- 178 1 C 6.0000 0.00000000 0.00000000 -0.72550000 179 2 C 6.0000 -0.00000000 0.00000000 0.72550000 180 3 H 1.0000 -0.65148822 0.65148822 -1.28899464 181 4 H 1.0000 0.65148822 -0.65148822 -1.28899464 182 5 H 1.0000 -0.65148822 -0.65148822 1.28899464 183 6 H 1.0000 0.65148822 0.65148822 1.28899464 184 185 Atomic Mass 186 ----------- 187 188 C 12.000000 189 H 1.007825 190 191 192 Effective nuclear repulsion energy (a.u.) 31.9290377332 193 194 Nuclear Dipole moment (a.u.) 195 ---------------------------- 196 X Y Z 197 ---------------- ---------------- ---------------- 198 0.0000000000 0.0000000000 0.0000000000 199 200 Symmetry information 201 -------------------- 202 203 Group name D2d 204 Group number 32 205 Group order 8 206 No. of unique centers 2 207 208 Symmetry unique atoms 209 210 1 3 211 212 213 214 Z-matrix (user) 215 -------- 216 217 Units are Angstrom for bonds and degrees for angles 218 219 Constrained variables are marked with a plus sign (+). 220 221 222 Type Name I J K L M Value 223 ----------- -------- ----- ----- ----- ----- ----- ---------- 224 1 Stretch r1 2 1 1.45100 225 2+Stretch r2 3 1 1.08000 226 3+Bend a2 3 1 2 121.45000 227 4+Stretch r2 4 1 1.08000 228 5+Bend a2 4 1 2 121.45000 229 6+Torsion so 4 1 2 3 -180.00000 230 7+Stretch r2 5 2 1.08000 231 8+Bend a2 5 2 1 121.45000 232 9 Torsion al 5 2 1 3 90.00000 233 10+Stretch r2 6 2 1.08000 234 11+Bend a2 6 2 1 121.45000 235 12+Torsion so 6 2 1 5 180.00000 236 237 238 XYZ format geometry 239 ------------------- 240 6 241 geometry 242 C 0.00000000 0.00000000 -0.72550000 243 C -0.00000000 0.00000000 0.72550000 244 H -0.65148822 0.65148822 -1.28899464 245 H 0.65148822 -0.65148822 -1.28899464 246 H -0.65148822 -0.65148822 1.28899464 247 H 0.65148822 0.65148822 1.28899464 248 249 ============================================================================== 250 internuclear distances 251 ------------------------------------------------------------------------------ 252 center one | center two | atomic units | angstroms 253 ------------------------------------------------------------------------------ 254 2 C | 1 C | 2.74199 | 1.45100 255 3 H | 1 C | 2.04090 | 1.08000 256 4 H | 1 C | 2.04090 | 1.08000 257 5 H | 2 C | 2.04090 | 1.08000 258 6 H | 2 C | 2.04090 | 1.08000 259 ------------------------------------------------------------------------------ 260 number of included internuclear distances: 5 261 ============================================================================== 262 263 264 265 ============================================================================== 266 internuclear angles 267 ------------------------------------------------------------------------------ 268 center 1 | center 2 | center 3 | degrees 269 ------------------------------------------------------------------------------ 270 2 C | 1 C | 3 H | 121.45 271 2 C | 1 C | 4 H | 121.45 272 3 H | 1 C | 4 H | 117.10 273 1 C | 2 C | 5 H | 121.45 274 1 C | 2 C | 6 H | 121.45 275 5 H | 2 C | 6 H | 117.10 276 ------------------------------------------------------------------------------ 277 number of included internuclear angles: 6 278 ============================================================================== 279 280 281 282 283 284 Summary of "ao basis" -> "" (cartesian) 285 ------------------------------------------------------------------------------ 286 Tag Description Shells Functions and Types 287 ---------------- ------------------------------ ------ --------------------- 288 * cc-pvtz on all atoms 289 290 291 Basis "ao basis" -> "ao basis" (cartesian) 292 ----- 293 C (Carbon) 294 ---------- 295 Exponent Coefficients 296 -------------- --------------------------------------------------------- 297 1 S 8.23600000E+03 0.000531 298 1 S 1.23500000E+03 0.004108 299 1 S 2.80800000E+02 0.021087 300 1 S 7.92700000E+01 0.081853 301 1 S 2.55900000E+01 0.234817 302 1 S 8.99700000E+00 0.434401 303 1 S 3.31900000E+00 0.346129 304 1 S 3.64300000E-01 -0.008983 305 306 2 S 8.23600000E+03 -0.000113 307 2 S 1.23500000E+03 -0.000878 308 2 S 2.80800000E+02 -0.004540 309 2 S 7.92700000E+01 -0.018133 310 2 S 2.55900000E+01 -0.055760 311 2 S 8.99700000E+00 -0.126895 312 2 S 3.31900000E+00 -0.170352 313 2 S 3.64300000E-01 0.598684 314 315 3 S 9.05900000E-01 1.000000 316 317 4 S 1.28500000E-01 1.000000 318 319 5 P 1.87100000E+01 0.014031 320 5 P 4.13300000E+00 0.086866 321 5 P 1.20000000E+00 0.290216 322 323 6 P 3.82700000E-01 1.000000 324 325 7 P 1.20900000E-01 1.000000 326 327 8 D 1.09700000E+00 1.000000 328 329 9 D 3.18000000E-01 1.000000 330 331 10 F 7.61000000E-01 1.000000 332 333 H (Hydrogen) 334 ------------ 335 Exponent Coefficients 336 -------------- --------------------------------------------------------- 337 1 S 3.38700000E+01 0.006068 338 1 S 5.09500000E+00 0.045308 339 1 S 1.15900000E+00 0.202822 340 341 2 S 3.25800000E-01 1.000000 342 343 3 S 1.02700000E-01 1.000000 344 345 4 P 1.40700000E+00 1.000000 346 347 5 P 3.88000000E-01 1.000000 348 349 6 D 1.05700000E+00 1.000000 350 351 352 353 Summary of "ao basis" -> "ao basis" (cartesian) 354 ------------------------------------------------------------------------------ 355 Tag Description Shells Functions and Types 356 ---------------- ------------------------------ ------ --------------------- 357 C cc-pvtz 10 35 4s3p2d1f 358 H cc-pvtz 6 15 3s2p1d 359 360 361 NWChem SCF Module 362 ----------------- 363 364 365 c2h4 test 366 367 368 369 ao basis = "ao basis" 370 functions = 130 371 atoms = 6 372 closed shells = 8 373 open shells = 0 374 charge = 0.00 375 wavefunction = RHF 376 input vectors = atomic 377 output vectors = ./c2h4_dat.movecs 378 use symmetry = T 379 symmetry adapt = T 380 381 382 Summary of "ao basis" -> "ao basis" (cartesian) 383 ------------------------------------------------------------------------------ 384 Tag Description Shells Functions and Types 385 ---------------- ------------------------------ ------ --------------------- 386 C cc-pvtz 10 35 4s3p2d1f 387 H cc-pvtz 6 15 3s2p1d 388 389 390 Symmetry analysis of basis 391 -------------------------- 392 393 a1 27 394 a2 7 395 b1 7 396 b2 27 397 e 62 398 399 400 Forming initial guess at 0.1s 401 402 403 Superposition of Atomic Density Guess 404 ------------------------------------- 405 406 Sum of atomic energies: -77.34023031 407 408 Non-variational initial energy 409 ------------------------------ 410 411 Total energy = -78.253637 412 1-e energy = -165.337771 413 2-e energy = 55.155097 414 HOMO = -0.151636 415 LUMO = -0.151636 416 417 418 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 419 Warning - the HOMO and LUMO are degenerate and you are using symmetry. 420 This can lead to non-variational energies and poor convergence. 421 Modify the initial guess, or use an open-shell wavefunction, or turn 422 off symmetry. 423 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 424 425 426 Swapping RHF orbitals 10 8 427 428 Symmetry analysis of molecular orbitals - initial 429 ------------------------------------------------- 430 431 Numbering of irreducible representations: 432 433 1 a1 2 a2 3 b1 4 b2 5 e 434 435 Orbital symmetries: 436 437 1 a1 2 b2 3 a1 4 b2 5 e 438 6 e 7 a1 8 a1 9 e 10 e 439 11 b2 12 e 13 e 14 b2 15 a1 440 16 e 17 e 18 b2 441 442 443 Starting SCF solution at 0.2s 444 445 446 447 ---------------------------------------------- 448 Quadratically convergent ROHF 449 450 Convergence threshold : 1.000E-10 451 Maximum no. of iterations : 30 452 Final Fock-matrix accuracy: 1.000E-12 453 ---------------------------------------------- 454 455 456 Integral file = ./c2h4_dat.aoints.0 457 Record size in doubles = 65536 No. of integs per rec = 43688 458 Max. records in memory = 62 Max. records in file = 57358 459 No. of bits per label = 8 No. of bits per value = 64 460 461 462 #quartets = 1.222D+05 #integrals = 8.656D+06 #direct = 0.0% #cached =100.0% 463 464 465File balance: exchanges= 1 moved= 6 time= 0.0 466 467 468 iter energy gnorm gmax time 469 ----- ------------------- --------- --------- -------- 470 1 -77.3542979930 1.00D+00 3.04D-01 0.4 471 2 -77.4467181555 3.29D-01 9.15D-02 0.5 472 3 -77.4575545811 1.54D-02 4.13D-03 0.7 473 4 -77.4575892317 2.07D-04 8.87D-05 0.9 474 5 -77.4575892401 9.01D-09 4.80D-09 1.3 475 6 -77.4575892401 1.08D-11 6.45D-12 1.6 476 477 478 Final RHF results 479 ------------------ 480 481 Total SCF energy = -77.457589240082 482 One-electron energy = -163.762386260051 483 Two-electron energy = 54.375759286786 484 Nuclear repulsion energy = 31.929037733183 485 486 Time for solution = 1.5s 487 488 489 490 Symmetry analysis of molecular orbitals - final 491 ----------------------------------------------- 492 493 Numbering of irreducible representations: 494 495 1 a1 2 a2 3 b1 4 b2 5 e 496 497 Orbital symmetries: 498 499 1 a1 2 b2 3 a1 4 b2 5 a1 500 6 e 7 e 8 a1 9 e 10 e 501 11 b2 12 e 13 e 14 b2 15 a1 502 16 e 17 e 18 b2 503 504 Final eigenvalues 505 ----------------- 506 507 1 508 1 -11.4789 509 2 -11.4779 510 3 -1.2063 511 4 -0.9782 512 5 -0.7710 513 6 -0.7595 514 7 -0.7595 515 8 -0.0742 516 9 -0.0847 517 10 -0.0847 518 11 0.0943 519 12 0.1412 520 13 0.1412 521 14 0.2367 522 15 0.2701 523 16 0.3743 524 17 0.3743 525 18 0.3751 526 527 ROHF Final Molecular Orbital Analysis 528 ------------------------------------- 529 530 Vector 1 Occ=2.000000D+00 E=-1.147890D+01 Symmetry=a1 531 MO Center= -6.3D-21, 4.3D-21, 5.2D-17, r^2= 5.5D-01 532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 533 ----- ------------ --------------- ----- ------------ --------------- 534 1 0.691735 1 C s 36 0.691735 2 C s 535 536 Vector 2 Occ=2.000000D+00 E=-1.147790D+01 Symmetry=b2 537 MO Center= 1.6D-17, -3.8D-18, -3.8D-16, r^2= 5.5D-01 538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 539 ----- ------------ --------------- ----- ------------ --------------- 540 1 0.690663 1 C s 36 -0.690663 2 C s 541 542 Vector 3 Occ=2.000000D+00 E=-1.206262D+00 Symmetry=a1 543 MO Center= -1.8D-17, -1.3D-17, 4.9D-16, r^2= 1.0D+00 544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 545 ----- ------------ --------------- ----- ------------ --------------- 546 2 0.363811 1 C s 37 0.363811 2 C s 547 548 Vector 4 Occ=2.000000D+00 E=-9.781589D-01 Symmetry=b2 549 MO Center= 2.8D-15, -2.4D-15, -4.6D-15, r^2= 2.0D+00 550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 551 ----- ------------ --------------- ----- ------------ --------------- 552 2 0.318310 1 C s 37 -0.318310 2 C s 553 554 Vector 5 Occ=2.000000D+00 E=-7.709806D-01 Symmetry=a1 555 MO Center= -8.5D-19, -1.1D-17, -1.4D-15, r^2= 1.7D+00 556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 557 ----- ------------ --------------- ----- ------------ --------------- 558 10 0.280175 1 C pz 45 -0.280175 2 C pz 559 7 0.236878 1 C pz 42 -0.236878 2 C pz 560 561 Vector 6 Occ=2.000000D+00 E=-7.594936D-01 Symmetry=e 562 MO Center= -6.1D-16, -8.2D-16, 8.5D-01, r^2= 1.2D+00 563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 564 ----- ------------ --------------- ----- ------------ --------------- 565 43 0.226468 2 C px 44 0.214246 2 C py 566 40 0.199000 2 C px 41 0.190189 2 C py 567 102 -0.185225 5 H s 117 0.185225 6 H s 568 569 Vector 7 Occ=2.000000D+00 E=-7.594936D-01 Symmetry=e 570 MO Center= 5.3D-16, -3.9D-16, -8.5D-01, r^2= 1.2D+00 571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 572 ----- ------------ --------------- ----- ------------ --------------- 573 9 -0.226468 1 C py 8 0.214246 1 C px 574 6 -0.199000 1 C py 5 0.190189 1 C px 575 72 -0.185225 3 H s 87 0.185225 4 H s 576 577 Vector 8 Occ=2.000000D+00 E=-7.423758D-02 Symmetry=a1 578 MO Center= 2.9D-16, 2.4D-18, -9.6D-16, r^2= 6.5D+00 579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 580 ----- ------------ --------------- ----- ------------ --------------- 581 4 1.408997 1 C s 39 1.408997 2 C s 582 73 -1.031405 3 H s 88 -1.031405 4 H s 583 103 -1.031405 5 H s 118 -1.031405 6 H s 584 13 -0.530437 1 C pz 48 0.530437 2 C pz 585 2 0.189985 1 C s 37 0.189985 2 C s 586 587 Vector 9 Occ=0.000000D+00 E=-8.470797D-02 Symmetry=e 588 MO Center= -1.2D-15, -1.3D-15, -5.9D-01, r^2= 1.8D+00 589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 590 ----- ------------ --------------- ----- ------------ --------------- 591 11 0.384310 1 C px 12 0.381813 1 C py 592 8 0.221447 1 C px 9 0.219880 1 C py 593 5 0.199836 1 C px 6 0.198198 1 C py 594 595 Vector 10 Occ=0.000000D+00 E=-8.470797D-02 Symmetry=e 596 MO Center= -6.1D-16, 6.7D-16, 5.9D-01, r^2= 1.8D+00 597 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 598 ----- ------------ --------------- ----- ------------ --------------- 599 47 -0.384310 2 C py 46 0.381813 2 C px 600 44 -0.221447 2 C py 43 0.219880 2 C px 601 41 -0.199836 2 C py 40 0.198198 2 C px 602 603 Vector 11 Occ=0.000000D+00 E= 9.426701D-02 Symmetry=b2 604 MO Center= 7.1D-16, 4.2D-16, -1.7D-14, r^2= 7.4D+00 605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 606 ----- ------------ --------------- ----- ------------ --------------- 607 4 2.872184 1 C s 39 -2.872184 2 C s 608 73 -1.149241 3 H s 88 -1.149241 4 H s 609 103 1.149241 5 H s 118 1.149241 6 H s 610 2 0.212701 1 C s 37 -0.212701 2 C s 611 20 -0.202221 1 C dxx 23 -0.202221 1 C dyy 612 613 Vector 12 Occ=0.000000D+00 E= 1.412043D-01 Symmetry=e 614 MO Center= 3.1D-15, -2.9D-15, -1.4D+00, r^2= 5.7D+00 615 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 616 ----- ------------ --------------- ----- ------------ --------------- 617 73 2.185340 3 H s 88 -2.185340 4 H s 618 12 -1.150234 1 C py 11 1.054579 1 C px 619 47 0.521841 2 C py 103 0.271597 5 H s 620 118 -0.271597 6 H s 46 -0.247824 2 C px 621 8 0.192965 1 C px 43 0.170162 2 C px 622 623 Vector 13 Occ=0.000000D+00 E= 1.412043D-01 Symmetry=e 624 MO Center= 3.1D-15, 2.5D-15, 1.4D+00, r^2= 5.7D+00 625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 626 ----- ------------ --------------- ----- ------------ --------------- 627 103 2.185340 5 H s 118 -2.185340 6 H s 628 46 1.150234 2 C px 47 1.054579 2 C py 629 11 -0.521841 1 C px 73 -0.271597 3 H s 630 88 0.271597 4 H s 12 -0.247824 1 C py 631 44 0.192965 2 C py 9 0.170162 1 C py 632 633 Vector 14 Occ=0.000000D+00 E= 2.366960D-01 Symmetry=b2 634 MO Center= 1.1D-15, 1.3D-15, 2.8D-16, r^2= 5.0D+00 635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 636 ----- ------------ --------------- ----- ------------ --------------- 637 13 3.138082 1 C pz 48 3.138082 2 C pz 638 4 2.177372 1 C s 39 -2.177372 2 C s 639 73 0.880770 3 H s 88 0.880770 4 H s 640 103 -0.880770 5 H s 118 -0.880770 6 H s 641 72 0.344525 3 H s 87 0.344525 4 H s 642 643 Vector 15 Occ=0.000000D+00 E= 2.700829D-01 Symmetry=a1 644 MO Center= -3.2D-16, -3.7D-16, -6.1D-16, r^2= 5.3D+00 645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 646 ----- ------------ --------------- ----- ------------ --------------- 647 4 1.554037 1 C s 39 1.554037 2 C s 648 13 0.997641 1 C pz 48 -0.997641 2 C pz 649 10 -0.594757 1 C pz 45 0.594757 2 C pz 650 20 -0.506109 1 C dxx 23 -0.506109 1 C dyy 651 55 -0.506109 2 C dxx 58 -0.506109 2 C dyy 652 653 Vector 16 Occ=0.000000D+00 E= 3.742753D-01 Symmetry=e 654 MO Center= 1.8D-13, -2.1D-13, 5.9D-01, r^2= 4.3D+00 655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 656 ----- ------------ --------------- ----- ------------ --------------- 657 46 -1.073781 2 C px 44 -1.037798 2 C py 658 47 1.040650 2 C py 43 1.008590 2 C px 659 73 -0.860973 3 H s 88 0.860973 4 H s 660 24 -0.503173 1 C dyz 22 0.492910 1 C dxz 661 11 -0.285186 1 C px 66 -0.263540 2 C fxzz 662 663 Vector 17 Occ=0.000000D+00 E= 3.742753D-01 Symmetry=e 664 MO Center= -1.4D-13, -1.2D-13, -5.9D-01, r^2= 4.3D+00 665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 666 ----- ------------ --------------- ----- ------------ --------------- 667 12 -1.073781 1 C py 8 1.037798 1 C px 668 11 -1.040650 1 C px 9 1.008590 1 C py 669 103 -0.860973 5 H s 118 0.860973 6 H s 670 57 -0.503173 2 C dxz 59 -0.492910 2 C dyz 671 47 -0.285186 2 C py 34 -0.263540 1 C fyzz 672 673 Vector 18 Occ=0.000000D+00 E= 3.750924D-01 Symmetry=b2 674 MO Center= -3.1D-14, 4.3D-13, 5.3D-13, r^2= 3.2D+00 675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 676 ----- ------------ --------------- ----- ------------ --------------- 677 4 5.857593 1 C s 39 -5.857593 2 C s 678 13 1.096409 1 C pz 48 1.096409 2 C pz 679 72 -1.064500 3 H s 87 -1.064500 4 H s 680 102 1.064500 5 H s 117 1.064500 6 H s 681 25 -0.692758 1 C dzz 60 0.692758 2 C dzz 682 683 Vector 19 Occ=0.000000D+00 E= 3.844188D-01 Symmetry=a1 684 MO Center= -7.5D-15, 2.4D-15, -6.0D-13, r^2= 5.0D+00 685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 686 ----- ------------ --------------- ----- ------------ --------------- 687 4 5.018435 1 C s 39 5.018435 2 C s 688 13 -1.113244 1 C pz 48 1.113244 2 C pz 689 73 -1.093705 3 H s 88 -1.093705 4 H s 690 103 -1.093705 5 H s 118 -1.093705 6 H s 691 72 -1.063283 3 H s 87 -1.063283 4 H s 692 693 Vector 20 Occ=0.000000D+00 E= 4.115563D-01 Symmetry=e 694 MO Center= 7.9D-15, -6.4D-15, -1.6D-01, r^2= 3.8D+00 695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 696 ----- ------------ --------------- ----- ------------ --------------- 697 11 2.360405 1 C px 12 -2.292125 1 C py 698 72 1.877810 3 H s 87 -1.877810 4 H s 699 73 1.030894 3 H s 88 -1.030894 4 H s 700 46 -0.815251 2 C px 47 0.589032 2 C py 701 22 -0.485644 1 C dxz 24 0.464680 1 C dyz 702 703 Vector 21 Occ=0.000000D+00 E= 4.115563D-01 Symmetry=e 704 MO Center= -9.7D-15, -1.2D-14, 1.6D-01, r^2= 3.8D+00 705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 706 ----- ------------ --------------- ----- ------------ --------------- 707 47 2.360405 2 C py 46 2.292125 2 C px 708 102 1.877810 5 H s 117 -1.877810 6 H s 709 103 1.030894 5 H s 118 -1.030894 6 H s 710 12 -0.815251 1 C py 11 -0.589032 1 C px 711 59 0.485644 2 C dyz 57 0.464680 2 C dxz 712 713 Vector 22 Occ=0.000000D+00 E= 4.873120D-01 Symmetry=b2 714 MO Center= -1.1D-14, -1.5D-14, 5.5D-14, r^2= 6.2D+00 715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 716 ----- ------------ --------------- ----- ------------ --------------- 717 4 10.286013 1 C s 39 -10.286013 2 C s 718 13 1.545151 1 C pz 48 1.545151 2 C pz 719 73 -1.383846 3 H s 88 -1.383846 4 H s 720 103 1.383846 5 H s 118 1.383846 6 H s 721 20 -1.044849 1 C dxx 23 -1.044849 1 C dyy 722 723 Vector 23 Occ=0.000000D+00 E= 4.982030D-01 Symmetry=a1 724 MO Center= 3.0D-15, -7.2D-15, 1.0D-13, r^2= 6.2D+00 725 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 726 ----- ------------ --------------- ----- ------------ --------------- 727 4 4.817586 1 C s 39 4.817586 2 C s 728 73 -1.690053 3 H s 88 -1.690053 4 H s 729 103 -1.690053 5 H s 118 -1.690053 6 H s 730 13 -1.247278 1 C pz 48 1.247278 2 C pz 731 21 -0.730311 1 C dxy 56 0.730311 2 C dxy 732 733 Vector 24 Occ=0.000000D+00 E= 5.372660D-01 Symmetry=e 734 MO Center= -1.5D-16, -1.6D-15, -1.1D+00, r^2= 4.4D+00 735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 736 ----- ------------ --------------- ----- ------------ --------------- 737 11 2.901918 1 C px 73 2.904815 3 H s 738 88 -2.904815 4 H s 12 -2.733967 1 C py 739 46 -1.024945 2 C px 24 0.921518 1 C dyz 740 22 -0.872612 1 C dxz 72 0.725559 3 H s 741 87 -0.725559 4 H s 79 0.437119 3 H pz 742 743 Vector 25 Occ=0.000000D+00 E= 5.372660D-01 Symmetry=e 744 MO Center= -7.6D-15, -1.2D-14, 1.1D+00, r^2= 4.4D+00 745 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 746 ----- ------------ --------------- ----- ------------ --------------- 747 47 2.901918 2 C py 103 2.904815 5 H s 748 118 -2.904815 6 H s 46 2.733967 2 C px 749 12 -1.024945 1 C py 57 0.921518 2 C dxz 750 59 0.872612 2 C dyz 102 0.725559 5 H s 751 117 -0.725559 6 H s 109 -0.437119 5 H pz 752 753 Vector 26 Occ=0.000000D+00 E= 5.499977D-01 Symmetry=b1 754 MO Center= -7.6D-17, -3.8D-17, 1.1D-16, r^2= 2.4D+00 755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 756 ----- ------------ --------------- ----- ------------ --------------- 757 20 0.401788 1 C dxx 23 -0.401788 1 C dyy 758 55 0.401788 2 C dxx 58 -0.401788 2 C dyy 759 760 Vector 27 Occ=0.000000D+00 E= 5.671739D-01 Symmetry=b2 761 MO Center= 3.6D-15, -3.2D-14, -3.6D-14, r^2= 4.5D+00 762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 763 ----- ------------ --------------- ----- ------------ --------------- 764 4 7.270595 1 C s 39 -7.270595 2 C s 765 13 4.817675 1 C pz 48 4.817675 2 C pz 766 73 1.117856 3 H s 88 1.117856 4 H s 767 103 -1.117856 5 H s 118 -1.117856 6 H s 768 72 -0.538235 3 H s 87 -0.538235 4 H s 769 770 Vector 28 Occ=0.000000D+00 E= 7.012756D-01 Symmetry=a2 771 MO Center= 6.6D-17, 1.7D-16, 5.1D-17, r^2= 3.2D+00 772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 773 ----- ------------ --------------- ----- ------------ --------------- 774 77 0.300573 3 H px 78 0.300573 3 H py 775 92 -0.300573 4 H px 93 -0.300573 4 H py 776 107 -0.300573 5 H px 108 0.300573 5 H py 777 122 0.300573 6 H px 123 -0.300573 6 H py 778 20 -0.195981 1 C dxx 23 0.195981 1 C dyy 779 780 Vector 29 Occ=0.000000D+00 E= 8.910847D-01 Symmetry=b2 781 MO Center= 1.3D-15, -8.2D-15, 2.5D-15, r^2= 3.4D+00 782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 783 ----- ------------ --------------- ----- ------------ --------------- 784 4 4.619445 1 C s 39 -4.619445 2 C s 785 72 -1.264332 3 H s 87 -1.264332 4 H s 786 102 1.264332 5 H s 117 1.264332 6 H s 787 21 -1.223734 1 C dxy 56 -1.223734 2 C dxy 788 20 -0.531069 1 C dxx 23 -0.531069 1 C dyy 789 790 Vector 30 Occ=0.000000D+00 E= 9.440187D-01 Symmetry=e 791 MO Center= 5.6D-16, -1.8D-15, 2.9D-01, r^2= 3.4D+00 792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 793 ----- ------------ --------------- ----- ------------ --------------- 794 12 2.230337 1 C py 72 -1.942749 3 H s 795 87 1.942749 4 H s 47 -1.640717 2 C py 796 11 -1.534503 1 C px 22 0.980877 1 C dxz 797 57 -0.955328 2 C dxz 102 -0.707950 5 H s 798 117 0.707950 6 H s 73 -0.613393 3 H s 799 800 Vector 31 Occ=0.000000D+00 E= 9.440187D-01 Symmetry=e 801 MO Center= -1.6D-15, -3.5D-15, -2.9D-01, r^2= 3.4D+00 802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 803 ----- ------------ --------------- ----- ------------ --------------- 804 46 2.230337 2 C px 102 1.942749 5 H s 805 117 -1.942749 6 H s 11 -1.640717 1 C px 806 47 1.534503 2 C py 59 0.980877 2 C dyz 807 24 -0.955328 1 C dyz 72 -0.707950 3 H s 808 87 0.707950 4 H s 103 0.613393 5 H s 809 810 Vector 32 Occ=0.000000D+00 E= 9.986264D-01 Symmetry=a1 811 MO Center= 7.4D-16, 1.9D-15, 1.9D-15, r^2= 3.8D+00 812 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 813 ----- ------------ --------------- ----- ------------ --------------- 814 4 2.628111 1 C s 39 2.628111 2 C s 815 20 -1.453142 1 C dxx 23 -1.453142 1 C dyy 816 55 -1.453142 2 C dxx 58 -1.453142 2 C dyy 817 13 1.136626 1 C pz 48 -1.136626 2 C pz 818 3 -0.779322 1 C s 38 -0.779322 2 C s 819 820 Vector 33 Occ=0.000000D+00 E= 1.006073D+00 Symmetry=e 821 MO Center= 7.4D-17, 4.6D-16, 9.8D-01, r^2= 2.8D+00 822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 823 ----- ------------ --------------- ----- ------------ --------------- 824 102 1.084167 5 H s 117 -1.084167 6 H s 825 46 1.077427 2 C px 47 1.077365 2 C py 826 109 -0.757770 5 H pz 124 0.757770 6 H pz 827 57 0.646962 2 C dxz 59 0.633194 2 C dyz 828 103 0.536606 5 H s 118 -0.536606 6 H s 829 830 Vector 34 Occ=0.000000D+00 E= 1.006073D+00 Symmetry=e 831 MO Center= 6.8D-16, -5.0D-16, -9.8D-01, r^2= 2.8D+00 832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 833 ----- ------------ --------------- ----- ------------ --------------- 834 72 1.084167 3 H s 87 -1.084167 4 H s 835 11 1.077365 1 C px 12 -1.077427 1 C py 836 79 0.757770 3 H pz 94 -0.757770 4 H pz 837 24 0.646962 1 C dyz 22 -0.633194 1 C dxz 838 73 0.536606 3 H s 88 -0.536606 4 H s 839 840 Vector 35 Occ=0.000000D+00 E= 1.086928D+00 Symmetry=b1 841 MO Center= -9.1D-16, 2.5D-15, -2.0D-16, r^2= 3.4D+00 842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 843 ----- ------------ --------------- ----- ------------ --------------- 844 20 0.737147 1 C dxx 23 -0.737147 1 C dyy 845 55 0.737147 2 C dxx 58 -0.737147 2 C dyy 846 77 0.585062 3 H px 78 0.585062 3 H py 847 92 -0.585062 4 H px 93 -0.585062 4 H py 848 107 0.585062 5 H px 108 -0.585062 5 H py 849 850 Vector 36 Occ=0.000000D+00 E= 1.115678D+00 Symmetry=e 851 MO Center= -7.4D-15, -7.1D-15, -6.6D-01, r^2= 3.1D+00 852 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 853 ----- ------------ --------------- ----- ------------ --------------- 854 22 1.096290 1 C dxz 24 1.090772 1 C dyz 855 102 -0.870553 5 H s 117 0.870553 6 H s 856 77 0.702107 3 H px 78 0.702046 3 H py 857 92 0.702107 4 H px 93 0.702046 4 H py 858 57 -0.640628 2 C dxz 59 -0.631138 2 C dyz 859 860 Vector 37 Occ=0.000000D+00 E= 1.115678D+00 Symmetry=e 861 MO Center= -4.1D-15, 4.6D-15, 6.6D-01, r^2= 3.1D+00 862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 863 ----- ------------ --------------- ----- ------------ --------------- 864 59 -1.096290 2 C dyz 57 1.090772 2 C dxz 865 72 0.870553 3 H s 87 -0.870553 4 H s 866 107 -0.702046 5 H px 108 0.702107 5 H py 867 122 -0.702046 6 H px 123 0.702107 6 H py 868 24 0.640628 1 C dyz 22 -0.631138 1 C dxz 869 870 Vector 38 Occ=0.000000D+00 E= 1.117544D+00 Symmetry=a1 871 MO Center= -2.2D-15, -4.0D-16, -3.6D-15, r^2= 3.7D+00 872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 873 ----- ------------ --------------- ----- ------------ --------------- 874 4 3.306945 1 C s 39 3.306945 2 C s 875 21 -1.555366 1 C dxy 56 1.555366 2 C dxy 876 72 -1.109195 3 H s 87 -1.109195 4 H s 877 102 -1.109195 5 H s 117 -1.109195 6 H s 878 13 -0.895870 1 C pz 48 0.895870 2 C pz 879 880 Vector 39 Occ=0.000000D+00 E= 1.198553D+00 Symmetry=b2 881 MO Center= -4.4D-16, -9.8D-16, 2.0D-14, r^2= 3.7D+00 882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 883 ----- ------------ --------------- ----- ------------ --------------- 884 4 6.093130 1 C s 39 -6.093130 2 C s 885 13 3.891177 1 C pz 48 3.891177 2 C pz 886 10 1.820334 1 C pz 45 1.820334 2 C pz 887 25 1.636443 1 C dzz 60 -1.636443 2 C dzz 888 20 -0.579362 1 C dxx 23 -0.579362 1 C dyy 889 890 Vector 40 Occ=0.000000D+00 E= 1.226478D+00 Symmetry=a1 891 MO Center= 9.8D-16, 5.2D-16, -2.2D-14, r^2= 2.9D+00 892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 893 ----- ------------ --------------- ----- ------------ --------------- 894 4 3.774062 1 C s 39 3.774062 2 C s 895 21 1.965290 1 C dxy 56 -1.965290 2 C dxy 896 20 -1.925230 1 C dxx 23 -1.925230 1 C dyy 897 55 -1.925230 2 C dxx 58 -1.925230 2 C dyy 898 25 -1.784315 1 C dzz 60 -1.784315 2 C dzz 899 900 Vector 41 Occ=0.000000D+00 E= 1.320611D+00 Symmetry=b2 901 MO Center= -4.6D-16, -9.2D-15, 1.0D-14, r^2= 3.9D+00 902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 903 ----- ------------ --------------- ----- ------------ --------------- 904 4 10.921817 1 C s 39 -10.921817 2 C s 905 25 -3.131428 1 C dzz 60 3.131428 2 C dzz 906 20 -2.350316 1 C dxx 23 -2.350316 1 C dyy 907 55 2.350316 2 C dxx 58 2.350316 2 C dyy 908 13 1.823772 1 C pz 48 1.823772 2 C pz 909 910 Vector 42 Occ=0.000000D+00 E= 1.327174D+00 Symmetry=e 911 MO Center= -5.6D-16, -7.0D-16, -6.9D-03, r^2= 3.4D+00 912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 913 ----- ------------ --------------- ----- ------------ --------------- 914 57 4.054737 2 C dxz 59 3.231175 2 C dyz 915 102 3.231468 5 H s 117 -3.231468 6 H s 916 22 2.774847 1 C dxz 24 1.303603 1 C dyz 917 43 1.012435 2 C px 44 0.949881 2 C py 918 108 0.907666 5 H py 123 0.907666 6 H py 919 920 Vector 43 Occ=0.000000D+00 E= 1.327174D+00 Symmetry=e 921 MO Center= -3.2D-15, 9.4D-16, 6.9D-03, r^2= 3.4D+00 922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 923 ----- ------------ --------------- ----- ------------ --------------- 924 24 4.054737 1 C dyz 22 -3.231175 1 C dxz 925 72 3.231468 3 H s 87 -3.231468 4 H s 926 59 2.774847 2 C dyz 57 -1.303603 2 C dxz 927 9 -1.012435 1 C py 8 0.949881 1 C px 928 77 0.907666 3 H px 92 0.907666 4 H px 929 930 Vector 44 Occ=0.000000D+00 E= 1.415357D+00 Symmetry=e 931 MO Center= 1.2D-14, 1.3D-14, 1.1D+00, r^2= 3.2D+00 932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 933 ----- ------------ --------------- ----- ------------ --------------- 934 102 4.423516 5 H s 117 -4.423516 6 H s 935 43 3.093516 2 C px 44 3.060409 2 C py 936 59 2.877948 2 C dyz 57 2.859742 2 C dxz 937 46 1.962520 2 C px 47 1.929950 2 C py 938 103 1.875799 5 H s 118 -1.875799 6 H s 939 940 Vector 45 Occ=0.000000D+00 E= 1.415357D+00 Symmetry=e 941 MO Center= -4.7D-15, 7.2D-15, -1.1D+00, r^2= 3.2D+00 942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 943 ----- ------------ --------------- ----- ------------ --------------- 944 72 4.423516 3 H s 87 -4.423516 4 H s 945 9 -3.093516 1 C py 8 3.060409 1 C px 946 22 -2.877948 1 C dxz 24 2.859742 1 C dyz 947 12 -1.962520 1 C py 11 1.929950 1 C px 948 73 1.875799 3 H s 88 -1.875799 4 H s 949 950 Vector 46 Occ=0.000000D+00 E= 1.428048D+00 Symmetry=a2 951 MO Center= 7.3D-16, 3.4D-16, -1.8D-15, r^2= 3.2D+00 952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 953 ----- ------------ --------------- ----- ------------ --------------- 954 20 1.372119 1 C dxx 23 -1.372119 1 C dyy 955 55 -1.372119 2 C dxx 58 1.372119 2 C dyy 956 77 0.684246 3 H px 78 0.684246 3 H py 957 92 -0.684246 4 H px 93 -0.684246 4 H py 958 107 -0.684246 5 H px 108 0.684246 5 H py 959 960 Vector 47 Occ=0.000000D+00 E= 1.440305D+00 Symmetry=a1 961 MO Center= -6.4D-16, 5.6D-17, 1.7D-15, r^2= 3.9D+00 962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 963 ----- ------------ --------------- ----- ------------ --------------- 964 25 2.045090 1 C dzz 60 2.045090 2 C dzz 965 10 -1.270173 1 C pz 45 1.270173 2 C pz 966 77 -0.695291 3 H px 78 0.695291 3 H py 967 92 0.695291 4 H px 93 -0.695291 4 H py 968 107 -0.695291 5 H px 108 -0.695291 5 H py 969 970 Vector 48 Occ=0.000000D+00 E= 1.549472D+00 Symmetry=b2 971 MO Center= 2.7D-15, 7.5D-16, 2.9D-15, r^2= 4.2D+00 972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 973 ----- ------------ --------------- ----- ------------ --------------- 974 13 2.028104 1 C pz 48 2.028104 2 C pz 975 4 1.850565 1 C s 39 -1.850565 2 C s 976 72 -1.617051 3 H s 87 -1.617051 4 H s 977 102 1.617051 5 H s 117 1.617051 6 H s 978 21 -1.038184 1 C dxy 56 -1.038184 2 C dxy 979 980 Vector 49 Occ=0.000000D+00 E= 1.624144D+00 Symmetry=a1 981 MO Center= 3.6D-15, 9.0D-16, -2.6D-14, r^2= 3.9D+00 982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 983 ----- ------------ --------------- ----- ------------ --------------- 984 4 2.904632 1 C s 39 2.904632 2 C s 985 21 -1.561167 1 C dxy 56 1.561167 2 C dxy 986 25 -0.899087 1 C dzz 60 -0.899087 2 C dzz 987 2 0.885892 1 C s 37 0.885892 2 C s 988 73 -0.850604 3 H s 88 -0.850604 4 H s 989 990 Vector 50 Occ=0.000000D+00 E= 1.659144D+00 Symmetry=b2 991 MO Center= 1.0D-15, -2.7D-15, -1.3D-14, r^2= 3.6D+00 992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 993 ----- ------------ --------------- ----- ------------ --------------- 994 4 2.537930 1 C s 39 -2.537930 2 C s 995 20 -2.243856 1 C dxx 21 2.241579 1 C dxy 996 23 -2.243856 1 C dyy 55 2.243856 2 C dxx 997 56 2.241579 2 C dxy 58 2.243856 2 C dyy 998 10 1.865171 1 C pz 45 1.865171 2 C pz 999 1000 Vector 51 Occ=0.000000D+00 E= 1.907131D+00 Symmetry=e 1001 MO Center= -5.3D-16, 3.6D-15, 8.5D-02, r^2= 2.8D+00 1002 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1003 ----- ------------ --------------- ----- ------------ --------------- 1004 43 2.684826 2 C px 72 2.505287 3 H s 1005 87 -2.505287 4 H s 44 -2.267518 2 C py 1006 8 1.748782 1 C px 102 1.388417 5 H s 1007 117 -1.388417 6 H s 69 1.231676 2 C fyzz 1008 12 -1.221315 1 C py 47 1.164351 2 C py 1009 1010 Vector 52 Occ=0.000000D+00 E= 1.907131D+00 Symmetry=e 1011 MO Center= 1.1D-14, 3.0D-16, -8.5D-02, r^2= 2.8D+00 1012 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1013 ----- ------------ --------------- ----- ------------ --------------- 1014 9 2.684826 1 C py 102 2.505287 5 H s 1015 117 -2.505287 6 H s 8 2.267518 1 C px 1016 44 1.748782 2 C py 72 -1.388417 3 H s 1017 87 1.388417 4 H s 31 -1.231676 1 C fxzz 1018 46 1.221315 2 C px 11 -1.164351 1 C px 1019 1020 Vector 53 Occ=0.000000D+00 E= 2.182809D+00 Symmetry=e 1021 MO Center= 9.6D-16, -7.6D-16, -4.7D-01, r^2= 2.6D+00 1022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1023 ----- ------------ --------------- ----- ------------ --------------- 1024 22 2.236123 1 C dxz 44 2.193626 2 C py 1025 43 -2.169115 2 C px 24 -2.119066 1 C dyz 1026 72 1.776144 3 H s 87 -1.776144 4 H s 1027 11 1.500182 1 C px 12 -1.477432 1 C py 1028 57 1.330607 2 C dxz 59 -1.122814 2 C dyz 1029 1030 Vector 54 Occ=0.000000D+00 E= 2.182809D+00 Symmetry=e 1031 MO Center= -2.4D-15, -3.6D-15, 4.7D-01, r^2= 2.6D+00 1032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1033 ----- ------------ --------------- ----- ------------ --------------- 1034 59 2.236123 2 C dyz 8 2.193626 1 C px 1035 9 2.169115 1 C py 57 2.119066 2 C dxz 1036 102 -1.776144 5 H s 117 1.776144 6 H s 1037 47 -1.500182 2 C py 46 -1.477432 2 C px 1038 24 1.330607 1 C dyz 22 1.122814 1 C dxz 1039 1040 Vector 55 Occ=0.000000D+00 E= 2.194106D+00 Symmetry=a1 1041 MO Center= -3.2D-15, 5.6D-15, -6.9D-15, r^2= 3.3D+00 1042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1043 ----- ------------ --------------- ----- ------------ --------------- 1044 72 2.941937 3 H s 87 2.941937 4 H s 1045 102 2.941937 5 H s 117 2.941937 6 H s 1046 25 -1.591346 1 C dzz 60 -1.591346 2 C dzz 1047 71 -0.777918 3 H s 86 -0.777918 4 H s 1048 101 -0.777918 5 H s 116 -0.777918 6 H s 1049 1050 Vector 56 Occ=0.000000D+00 E= 2.583029D+00 Symmetry=e 1051 MO Center= -3.2D-15, -3.3D-15, 6.7D-01, r^2= 1.4D+00 1052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1053 ----- ------------ --------------- ----- ------------ --------------- 1054 102 4.321087 5 H s 117 -4.321087 6 H s 1055 43 4.082328 2 C px 44 4.084966 2 C py 1056 57 2.527285 2 C dxz 59 2.528558 2 C dyz 1057 107 1.130062 5 H px 108 1.129286 5 H py 1058 122 1.130062 6 H px 123 1.129286 6 H py 1059 1060 Vector 57 Occ=0.000000D+00 E= 2.583029D+00 Symmetry=e 1061 MO Center= 2.5D-15, -1.4D-15, -6.7D-01, r^2= 1.4D+00 1062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1063 ----- ------------ --------------- ----- ------------ --------------- 1064 72 4.321087 3 H s 87 -4.321087 4 H s 1065 8 4.084966 1 C px 9 -4.082328 1 C py 1066 22 -2.528558 1 C dxz 24 2.527285 1 C dyz 1067 77 1.129286 3 H px 78 -1.130062 3 H py 1068 92 1.129286 4 H px 93 -1.130062 4 H py 1069 1070 Vector 58 Occ=0.000000D+00 E= 2.617410D+00 Symmetry=b2 1071 MO Center= -4.5D-15, 4.7D-15, 1.0D-14, r^2= 2.8D+00 1072 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1073 ----- ------------ --------------- ----- ------------ --------------- 1074 4 5.185918 1 C s 39 -5.185918 2 C s 1075 72 4.155133 3 H s 87 4.155133 4 H s 1076 102 -4.155133 5 H s 117 -4.155133 6 H s 1077 20 -2.698035 1 C dxx 23 -2.698035 1 C dyy 1078 55 2.698035 2 C dxx 58 2.698035 2 C dyy 1079 1080 Vector 59 Occ=0.000000D+00 E= 2.731866D+00 Symmetry=b1 1081 MO Center= 1.2D-18, -3.0D-16, 1.2D-16, r^2= 1.9D+00 1082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1083 ----- ------------ --------------- ----- ------------ --------------- 1084 28 0.645672 1 C fxxz 33 -0.645672 1 C fyyz 1085 63 -0.645672 2 C fxxz 68 0.645672 2 C fyyz 1086 14 -0.370791 1 C dxx 17 0.370791 1 C dyy 1087 49 -0.370791 2 C dxx 52 0.370791 2 C dyy 1088 77 -0.156651 3 H px 78 -0.156651 3 H py 1089 1090 Vector 60 Occ=0.000000D+00 E= 2.746719D+00 Symmetry=e 1091 MO Center= -8.5D-16, 1.7D-15, 7.4D-03, r^2= 1.7D+00 1092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1093 ----- ------------ --------------- ----- ------------ --------------- 1094 44 1.431140 2 C py 66 -1.223575 2 C fxzz 1095 9 -1.211346 1 C py 31 -1.003553 1 C fxzz 1096 43 0.942096 2 C px 69 -0.912358 2 C fyzz 1097 102 0.896017 5 H s 117 -0.896017 6 H s 1098 72 0.666449 3 H s 87 -0.666449 4 H s 1099 1100 Vector 61 Occ=0.000000D+00 E= 2.746719D+00 Symmetry=e 1101 MO Center= -5.4D-16, 1.6D-16, -7.4D-03, r^2= 1.7D+00 1102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1103 ----- ------------ --------------- ----- ------------ --------------- 1104 8 1.431140 1 C px 34 1.223575 1 C fyzz 1105 43 -1.211346 2 C px 69 1.003553 2 C fyzz 1106 9 -0.942096 1 C py 31 -0.912358 1 C fxzz 1107 72 0.896017 3 H s 87 -0.896017 4 H s 1108 102 -0.666449 5 H s 117 0.666449 6 H s 1109 1110 Vector 62 Occ=0.000000D+00 E= 2.842132D+00 Symmetry=b2 1111 MO Center= -1.4D-15, -1.1D-15, 1.4D-15, r^2= 2.0D+00 1112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1113 ----- ------------ --------------- ----- ------------ --------------- 1114 4 1.933083 1 C s 39 -1.933083 2 C s 1115 20 -1.446973 1 C dxx 23 -1.446973 1 C dyy 1116 55 1.446973 2 C dxx 58 1.446973 2 C dyy 1117 25 -1.407935 1 C dzz 60 1.407935 2 C dzz 1118 72 1.333623 3 H s 87 1.333623 4 H s 1119 1120 Vector 63 Occ=0.000000D+00 E= 2.871993D+00 Symmetry=a1 1121 MO Center= -8.5D-17, 9.2D-16, -1.5D-15, r^2= 1.7D+00 1122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1123 ----- ------------ --------------- ----- ------------ --------------- 1124 72 1.244043 3 H s 87 1.244043 4 H s 1125 102 1.244043 5 H s 117 1.244043 6 H s 1126 10 1.235638 1 C pz 45 -1.235638 2 C pz 1127 25 -1.199891 1 C dzz 60 -1.199891 2 C dzz 1128 19 0.718543 1 C dzz 54 0.718543 2 C dzz 1129 1130 Vector 64 Occ=0.000000D+00 E= 2.934294D+00 Symmetry=b1 1131 MO Center= 1.5D-16, -5.1D-16, -7.3D-17, r^2= 1.3D+00 1132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1133 ----- ------------ --------------- ----- ------------ --------------- 1134 28 1.253325 1 C fxxz 33 -1.253325 1 C fyyz 1135 63 -1.253325 2 C fxxz 68 1.253325 2 C fyyz 1136 20 -0.695464 1 C dxx 23 0.695464 1 C dyy 1137 55 -0.695464 2 C dxx 58 0.695464 2 C dyy 1138 14 0.445667 1 C dxx 17 -0.445667 1 C dyy 1139 1140 Vector 65 Occ=0.000000D+00 E= 2.946006D+00 Symmetry=b2 1141 MO Center= -1.3D-15, -9.2D-16, 6.4D-15, r^2= 2.1D+00 1142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1143 ----- ------------ --------------- ----- ------------ --------------- 1144 25 1.842997 1 C dzz 60 -1.842997 2 C dzz 1145 21 1.772431 1 C dxy 56 1.772431 2 C dxy 1146 10 1.569073 1 C pz 45 1.569073 2 C pz 1147 30 -1.552522 1 C fxyz 65 1.552522 2 C fxyz 1148 13 1.394776 1 C pz 48 1.394776 2 C pz 1149 1150 Vector 66 Occ=0.000000D+00 E= 2.946731D+00 Symmetry=a2 1151 MO Center= -1.9D-17, 4.3D-17, 7.4D-17, r^2= 2.1D+00 1152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1153 ----- ------------ --------------- ----- ------------ --------------- 1154 28 0.611147 1 C fxxz 33 -0.611147 1 C fyyz 1155 63 0.611147 2 C fxxz 68 -0.611147 2 C fyyz 1156 20 0.487779 1 C dxx 23 -0.487779 1 C dyy 1157 55 -0.487779 2 C dxx 58 0.487779 2 C dyy 1158 14 -0.404432 1 C dxx 17 0.404432 1 C dyy 1159 1160 Vector 67 Occ=0.000000D+00 E= 3.002190D+00 Symmetry=e 1161 MO Center= -1.2D-16, 5.1D-16, -1.5D-02, r^2= 1.9D+00 1162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1163 ----- ------------ --------------- ----- ------------ --------------- 1164 102 1.376216 5 H s 117 -1.376216 6 H s 1165 72 1.331087 3 H s 87 -1.331087 4 H s 1166 29 1.172581 1 C fxyy 64 1.148216 2 C fxyy 1167 44 1.082365 2 C py 9 -1.048560 1 C py 1168 43 1.031743 2 C px 8 0.996222 1 C px 1169 1170 Vector 68 Occ=0.000000D+00 E= 3.002190D+00 Symmetry=e 1171 MO Center= -3.2D-15, 5.6D-16, 1.5D-02, r^2= 1.9D+00 1172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1173 ----- ------------ --------------- ----- ------------ --------------- 1174 72 1.376216 3 H s 87 -1.376216 4 H s 1175 102 -1.331087 5 H s 117 1.331087 6 H s 1176 62 -1.172581 2 C fxxy 27 -1.148216 1 C fxxy 1177 8 1.082365 1 C px 43 -1.048560 2 C px 1178 9 -1.031743 1 C py 44 -0.996222 2 C py 1179 1180 Vector 69 Occ=0.000000D+00 E= 3.059769D+00 Symmetry=a1 1181 MO Center= 3.4D-16, 6.6D-15, 2.6D-16, r^2= 1.7D+00 1182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1183 ----- ------------ --------------- ----- ------------ --------------- 1184 72 3.197724 3 H s 87 3.197724 4 H s 1185 102 3.197724 5 H s 117 3.197724 6 H s 1186 10 2.271218 1 C pz 45 -2.271218 2 C pz 1187 20 -2.231973 1 C dxx 23 -2.231973 1 C dyy 1188 55 -2.231973 2 C dxx 58 -2.231973 2 C dyy 1189 1190 Vector 70 Occ=0.000000D+00 E= 3.106888D+00 Symmetry=e 1191 MO Center= 3.0D-15, 3.1D-15, 6.4D-01, r^2= 1.5D+00 1192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1193 ----- ------------ --------------- ----- ------------ --------------- 1194 59 2.461771 2 C dyz 57 2.384570 2 C dxz 1195 64 1.261279 2 C fxyy 62 1.238126 2 C fxxy 1196 51 -0.936596 2 C dxz 53 -0.940924 2 C dyz 1197 24 0.897877 1 C dyz 22 0.657299 1 C dxz 1198 44 -0.555907 2 C py 31 0.543492 1 C fxzz 1199 1200 Vector 71 Occ=0.000000D+00 E= 3.106888D+00 Symmetry=e 1201 MO Center= 6.7D-18, -2.5D-17, -6.4D-01, r^2= 1.5D+00 1202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1203 ----- ------------ --------------- ----- ------------ --------------- 1204 22 2.461771 1 C dxz 24 -2.384570 1 C dyz 1205 27 1.261279 1 C fxxy 29 -1.238126 1 C fxyy 1206 16 -0.940924 1 C dxz 18 0.936596 1 C dyz 1207 57 0.897877 2 C dxz 59 -0.657299 2 C dyz 1208 8 0.555907 1 C px 69 0.543492 2 C fyzz 1209 1210 Vector 72 Occ=0.000000D+00 E= 3.165194D+00 Symmetry=a1 1211 MO Center= 1.7D-15, -1.1D-15, 4.2D-15, r^2= 1.5D+00 1212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1213 ----- ------------ --------------- ----- ------------ --------------- 1214 21 2.599358 1 C dxy 56 -2.599358 2 C dxy 1215 72 1.574401 3 H s 87 1.574401 4 H s 1216 102 1.574401 5 H s 117 1.574401 6 H s 1217 30 -1.107856 1 C fxyz 65 -1.107856 2 C fxyz 1218 28 1.094965 1 C fxxz 33 1.094965 1 C fyyz 1219 1220 Vector 73 Occ=0.000000D+00 E= 3.183625D+00 Symmetry=b2 1221 MO Center= -3.0D-15, -3.9D-15, 9.7D-16, r^2= 2.8D+00 1222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1223 ----- ------------ --------------- ----- ------------ --------------- 1224 25 2.308168 1 C dzz 60 -2.308168 2 C dzz 1225 72 -2.115074 3 H s 87 -2.115074 4 H s 1226 102 2.115074 5 H s 117 2.115074 6 H s 1227 13 1.459159 1 C pz 48 1.459159 2 C pz 1228 4 1.436617 1 C s 39 -1.436617 2 C s 1229 1230 Vector 74 Occ=0.000000D+00 E= 3.281114D+00 Symmetry=e 1231 MO Center= 3.2D-16, 3.2D-15, 2.1D-01, r^2= 2.5D+00 1232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1233 ----- ------------ --------------- ----- ------------ --------------- 1234 102 1.942727 5 H s 117 -1.942727 6 H s 1235 44 1.691053 2 C py 43 1.593636 2 C px 1236 24 -1.401699 1 C dyz 64 1.380413 2 C fxyy 1237 46 1.362963 2 C px 47 1.263329 2 C py 1238 62 1.225231 2 C fxxy 22 -1.152588 1 C dxz 1239 1240 Vector 75 Occ=0.000000D+00 E= 3.281114D+00 Symmetry=e 1241 MO Center= -3.3D-15, 4.3D-15, -2.1D-01, r^2= 2.5D+00 1242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1243 ----- ------------ --------------- ----- ------------ --------------- 1244 72 1.942727 3 H s 87 -1.942727 4 H s 1245 8 1.691053 1 C px 9 -1.593636 1 C py 1246 57 1.401699 2 C dxz 27 -1.380413 1 C fxxy 1247 12 -1.362963 1 C py 11 1.263329 1 C px 1248 29 1.225231 1 C fxyy 59 -1.152588 2 C dyz 1249 1250 Vector 76 Occ=0.000000D+00 E= 3.298328D+00 Symmetry=a2 1251 MO Center= 1.1D-16, -3.4D-16, -2.2D-16, r^2= 1.9D+00 1252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1253 ----- ------------ --------------- ----- ------------ --------------- 1254 20 0.900516 1 C dxx 23 -0.900516 1 C dyy 1255 55 -0.900516 2 C dxx 58 0.900516 2 C dyy 1256 28 -0.846677 1 C fxxz 33 0.846677 1 C fyyz 1257 63 -0.846677 2 C fxxz 68 0.846677 2 C fyyz 1258 14 -0.495304 1 C dxx 17 0.495304 1 C dyy 1259 1260 Vector 77 Occ=0.000000D+00 E= 3.362102D+00 Symmetry=e 1261 MO Center= 6.6D-16, -9.5D-16, -1.1D-02, r^2= 2.5D+00 1262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1263 ----- ------------ --------------- ----- ------------ --------------- 1264 24 3.112640 1 C dyz 59 2.312796 2 C dyz 1265 22 -2.150499 1 C dxz 72 1.953148 3 H s 1266 87 -1.953148 4 H s 9 -1.708971 1 C py 1267 29 1.426742 1 C fxyy 8 1.306330 1 C px 1268 66 1.294609 2 C fxzz 44 1.105214 2 C py 1269 1270 Vector 78 Occ=0.000000D+00 E= 3.362102D+00 Symmetry=e 1271 MO Center= 4.4D-15, 2.7D-15, 1.1D-02, r^2= 2.5D+00 1272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1273 ----- ------------ --------------- ----- ------------ --------------- 1274 57 3.112640 2 C dxz 22 2.312796 1 C dxz 1275 59 2.150499 2 C dyz 102 1.953148 5 H s 1276 117 -1.953148 6 H s 43 1.708971 2 C px 1277 62 1.426742 2 C fxxy 44 1.306330 2 C py 1278 34 1.294609 1 C fyzz 8 -1.105214 1 C px 1279 1280 Vector 79 Occ=0.000000D+00 E= 3.464803D+00 Symmetry=b1 1281 MO Center= -1.7D-15, 9.1D-16, 5.1D-15, r^2= 2.9D+00 1282 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1283 ----- ------------ --------------- ----- ------------ --------------- 1284 82 0.494936 3 H dxz 84 0.494936 3 H dyz 1285 97 -0.494936 4 H dxz 99 -0.494936 4 H dyz 1286 112 -0.494936 5 H dxz 114 0.494936 5 H dyz 1287 127 0.494936 6 H dxz 129 -0.494936 6 H dyz 1288 28 0.292800 1 C fxxz 33 -0.292800 1 C fyyz 1289 1290 Vector 80 Occ=0.000000D+00 E= 3.510015D+00 Symmetry=a1 1291 MO Center= -2.2D-16, -2.2D-16, -5.2D-15, r^2= 2.6D+00 1292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1293 ----- ------------ --------------- ----- ------------ --------------- 1294 30 2.824371 1 C fxyz 65 2.824371 2 C fxyz 1295 72 0.601157 3 H s 87 0.601157 4 H s 1296 102 0.601157 5 H s 117 0.601157 6 H s 1297 21 0.547131 1 C dxy 56 -0.547131 2 C dxy 1298 15 -0.524101 1 C dxy 50 0.524101 2 C dxy 1299 1300 Vector 81 Occ=0.000000D+00 E= 3.514966D+00 Symmetry=b2 1301 MO Center= -2.1D-16, 2.7D-15, -2.9D-14, r^2= 2.1D+00 1302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1303 ----- ------------ --------------- ----- ------------ --------------- 1304 4 5.045521 1 C s 39 -5.045521 2 C s 1305 20 -3.601977 1 C dxx 23 -3.601977 1 C dyy 1306 25 -3.602705 1 C dzz 55 3.601977 2 C dxx 1307 58 3.601977 2 C dyy 60 3.602705 2 C dzz 1308 72 3.368211 3 H s 87 3.368211 4 H s 1309 1310 Vector 82 Occ=0.000000D+00 E= 3.638787D+00 Symmetry=e 1311 MO Center= 1.0D-15, 1.3D-15, -4.5D-01, r^2= 2.3D+00 1312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1313 ----- ------------ --------------- ----- ------------ --------------- 1314 72 1.161216 3 H s 87 -1.161216 4 H s 1315 34 -0.970556 1 C fyzz 31 0.942438 1 C fxzz 1316 69 0.690451 2 C fyzz 66 -0.650333 2 C fxzz 1317 62 -0.642545 2 C fxxy 64 0.629603 2 C fxyy 1318 22 -0.623075 1 C dxz 24 0.609682 1 C dyz 1319 1320 Vector 83 Occ=0.000000D+00 E= 3.638787D+00 Symmetry=e 1321 MO Center= -6.7D-16, 7.0D-15, 4.5D-01, r^2= 2.3D+00 1322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1323 ----- ------------ --------------- ----- ------------ --------------- 1324 102 1.161216 5 H s 117 -1.161216 6 H s 1325 66 0.970556 2 C fxzz 69 0.942438 2 C fyzz 1326 31 -0.690451 1 C fxzz 34 -0.650333 1 C fyzz 1327 29 0.642545 1 C fxyy 27 0.629603 1 C fxxy 1328 59 0.623075 2 C dyz 57 0.609682 2 C dxz 1329 1330 Vector 84 Occ=0.000000D+00 E= 3.700508D+00 Symmetry=a2 1331 MO Center= 5.4D-15, -8.9D-16, -4.2D-15, r^2= 2.6D+00 1332 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1333 ----- ------------ --------------- ----- ------------ --------------- 1334 28 0.887925 1 C fxxz 33 -0.887925 1 C fyyz 1335 63 0.887925 2 C fxxz 68 -0.887925 2 C fyyz 1336 77 -0.307520 3 H px 78 -0.307520 3 H py 1337 92 0.307520 4 H px 93 0.307520 4 H py 1338 107 0.307520 5 H px 108 -0.307520 5 H py 1339 1340 Vector 85 Occ=0.000000D+00 E= 3.800672D+00 Symmetry=a1 1341 MO Center= -2.4D-15, -2.1D-15, 1.8D-15, r^2= 2.8D+00 1342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1343 ----- ------------ --------------- ----- ------------ --------------- 1344 25 1.979208 1 C dzz 60 1.979208 2 C dzz 1345 10 -1.786124 1 C pz 45 1.786124 2 C pz 1346 72 -1.672892 3 H s 87 -1.672892 4 H s 1347 102 -1.672892 5 H s 117 -1.672892 6 H s 1348 21 -1.126069 1 C dxy 56 1.126069 2 C dxy 1349 1350 Vector 86 Occ=0.000000D+00 E= 3.875132D+00 Symmetry=e 1351 MO Center= -2.6D-15, 3.5D-15, 3.6D-01, r^2= 2.5D+00 1352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1353 ----- ------------ --------------- ----- ------------ --------------- 1354 44 -2.479688 2 C py 43 2.406487 2 C px 1355 67 1.737666 2 C fyyy 61 -1.600252 2 C fxxx 1356 64 -1.559432 2 C fxyy 62 1.345563 2 C fxxy 1357 66 -1.005242 2 C fxzz 69 0.810320 2 C fyzz 1358 29 0.788703 1 C fxyy 9 -0.779736 1 C py 1359 1360 Vector 87 Occ=0.000000D+00 E= 3.875132D+00 Symmetry=e 1361 MO Center= -2.3D-16, -7.6D-17, -3.6D-01, r^2= 2.5D+00 1362 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1363 ----- ------------ --------------- ----- ------------ --------------- 1364 8 2.479688 1 C px 9 2.406487 1 C py 1365 26 -1.737666 1 C fxxx 32 -1.600252 1 C fyyy 1366 27 -1.559432 1 C fxxy 29 -1.345563 1 C fxyy 1367 34 -1.005242 1 C fyzz 31 -0.810320 1 C fxzz 1368 62 0.788703 2 C fxxy 43 0.779736 2 C px 1369 1370 Vector 88 Occ=0.000000D+00 E= 3.887851D+00 Symmetry=b2 1371 MO Center= -1.7D-15, -2.1D-15, 8.6D-16, r^2= 2.8D+00 1372 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1373 ----- ------------ --------------- ----- ------------ --------------- 1374 10 1.709858 1 C pz 45 1.709858 2 C pz 1375 25 0.864478 1 C dzz 60 -0.864478 2 C dzz 1376 28 0.673240 1 C fxxz 33 0.673240 1 C fyyz 1377 63 0.673240 2 C fxxz 68 0.673240 2 C fyyz 1378 4 -0.592688 1 C s 39 0.592688 2 C s 1379 1380 Vector 89 Occ=0.000000D+00 E= 3.986152D+00 Symmetry=a1 1381 MO Center= 4.5D-15, -2.8D-15, 1.2D-16, r^2= 2.5D+00 1382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1383 ----- ------------ --------------- ----- ------------ --------------- 1384 10 2.033733 1 C pz 45 -2.033733 2 C pz 1385 4 1.585755 1 C s 39 1.585755 2 C s 1386 35 -1.435314 1 C fzzz 70 1.435314 2 C fzzz 1387 30 -1.063585 1 C fxyz 65 -1.063585 2 C fxyz 1388 25 -0.848481 1 C dzz 60 -0.848481 2 C dzz 1389 1390 Vector 90 Occ=0.000000D+00 E= 4.000272D+00 Symmetry=e 1391 MO Center= -1.4D-16, -2.9D-16, 4.5D-01, r^2= 2.8D+00 1392 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1393 ----- ------------ --------------- ----- ------------ --------------- 1394 8 1.060237 1 C px 9 1.054394 1 C py 1395 59 0.984252 2 C dyz 57 0.944358 2 C dxz 1396 69 -0.947649 2 C fyzz 66 -0.921798 2 C fxzz 1397 111 -0.770129 5 H dxy 126 0.770129 6 H dxy 1398 29 -0.760077 1 C fxyy 24 0.755219 1 C dyz 1399 1400 Vector 91 Occ=0.000000D+00 E= 4.000272D+00 Symmetry=e 1401 MO Center= -4.0D-15, 3.2D-15, -4.5D-01, r^2= 2.8D+00 1402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1403 ----- ------------ --------------- ----- ------------ --------------- 1404 44 1.060237 2 C py 43 -1.054394 2 C px 1405 22 0.984252 1 C dxz 24 -0.944358 1 C dyz 1406 31 0.947649 1 C fxzz 34 -0.921798 1 C fyzz 1407 81 -0.770129 3 H dxy 96 0.770129 4 H dxy 1408 62 -0.760077 2 C fxxy 57 0.755219 2 C dxz 1409 1410 Vector 92 Occ=0.000000D+00 E= 4.048200D+00 Symmetry=b1 1411 MO Center= -7.4D-16, -3.7D-16, -9.7D-16, r^2= 3.3D+00 1412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1413 ----- ------------ --------------- ----- ------------ --------------- 1414 74 0.409795 3 H px 75 0.409795 3 H py 1415 89 -0.409795 4 H px 90 -0.409795 4 H py 1416 104 0.409795 5 H px 105 -0.409795 5 H py 1417 119 -0.409795 6 H px 120 0.409795 6 H py 1418 77 -0.383888 3 H px 78 -0.383888 3 H py 1419 1420 Vector 93 Occ=0.000000D+00 E= 4.095201D+00 Symmetry=e 1421 MO Center= 1.1D-15, -1.2D-16, 2.9D-01, r^2= 2.5D+00 1422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1423 ----- ------------ --------------- ----- ------------ --------------- 1424 43 4.089890 2 C px 44 -3.778639 2 C py 1425 8 2.805796 1 C px 24 2.550435 1 C dyz 1426 62 2.472671 2 C fxxy 9 2.328820 1 C py 1427 67 2.113958 2 C fyyy 59 2.065904 2 C dyz 1428 69 2.001833 2 C fyzz 27 -1.900530 1 C fxxy 1429 1430 Vector 94 Occ=0.000000D+00 E= 4.095201D+00 Symmetry=e 1431 MO Center= 5.1D-15, 1.1D-15, -2.9D-01, r^2= 2.5D+00 1432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1433 ----- ------------ --------------- ----- ------------ --------------- 1434 9 4.089890 1 C py 8 3.778639 1 C px 1435 44 2.805796 2 C py 57 2.550435 2 C dxz 1436 29 -2.472671 1 C fxyy 43 -2.328820 2 C px 1437 26 -2.113958 1 C fxxx 22 2.065904 1 C dxz 1438 31 -2.001833 1 C fxzz 64 1.900530 2 C fxyy 1439 1440 Vector 95 Occ=0.000000D+00 E= 4.220683D+00 Symmetry=a1 1441 MO Center= 2.5D-15, -2.3D-15, -4.0D-16, r^2= 2.9D+00 1442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1443 ----- ------------ --------------- ----- ------------ --------------- 1444 25 0.839842 1 C dzz 60 0.839842 2 C dzz 1445 79 0.541704 3 H pz 94 0.541704 4 H pz 1446 109 -0.541704 5 H pz 124 -0.541704 6 H pz 1447 35 0.471758 1 C fzzz 70 -0.471758 2 C fzzz 1448 76 -0.409754 3 H pz 91 -0.409754 4 H pz 1449 1450 Vector 96 Occ=0.000000D+00 E= 4.233134D+00 Symmetry=b2 1451 MO Center= 4.0D-17, 3.2D-15, 3.2D-15, r^2= 3.1D+00 1452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1453 ----- ------------ --------------- ----- ------------ --------------- 1454 4 2.511879 1 C s 39 -2.511879 2 C s 1455 13 1.703328 1 C pz 48 1.703328 2 C pz 1456 21 -1.262492 1 C dxy 56 -1.262492 2 C dxy 1457 72 -1.084790 3 H s 87 -1.084790 4 H s 1458 102 1.084790 5 H s 117 1.084790 6 H s 1459 1460 Vector 97 Occ=0.000000D+00 E= 4.263963D+00 Symmetry=e 1461 MO Center= -9.7D-16, -1.2D-15, -5.4D-02, r^2= 3.0D+00 1462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1463 ----- ------------ --------------- ----- ------------ --------------- 1464 57 1.838266 2 C dxz 22 1.790309 1 C dxz 1465 9 1.253788 1 C py 31 -1.256897 1 C fxzz 1466 44 1.244579 2 C py 66 1.213796 2 C fxzz 1467 102 1.105436 5 H s 117 -1.105436 6 H s 1468 72 -1.028026 3 H s 87 1.028026 4 H s 1469 1470 Vector 98 Occ=0.000000D+00 E= 4.263963D+00 Symmetry=e 1471 MO Center= -2.5D-15, -1.6D-15, 5.4D-02, r^2= 3.0D+00 1472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1473 ----- ------------ --------------- ----- ------------ --------------- 1474 24 1.838266 1 C dyz 59 1.790309 2 C dyz 1475 43 1.253788 2 C px 69 1.256897 2 C fyzz 1476 8 1.244579 1 C px 34 -1.213796 1 C fyzz 1477 72 1.105436 3 H s 87 -1.105436 4 H s 1478 102 1.028026 5 H s 117 -1.028026 6 H s 1479 1480 Vector 99 Occ=0.000000D+00 E= 4.309764D+00 Symmetry=a2 1481 MO Center= -6.8D-16, 1.8D-15, 5.1D-16, r^2= 3.1D+00 1482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1483 ----- ------------ --------------- ----- ------------ --------------- 1484 20 0.582746 1 C dxx 23 -0.582746 1 C dyy 1485 55 -0.582746 2 C dxx 58 0.582746 2 C dyy 1486 28 0.501655 1 C fxxz 33 -0.501655 1 C fyyz 1487 63 0.501655 2 C fxxz 68 -0.501655 2 C fyyz 1488 82 0.498751 3 H dxz 84 0.498751 3 H dyz 1489 1490 Vector 100 Occ=0.000000D+00 E= 4.472784D+00 Symmetry=a1 1491 MO Center= 1.1D-15, 3.6D-15, -8.1D-15, r^2= 2.9D+00 1492 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1493 ----- ------------ --------------- ----- ------------ --------------- 1494 10 4.317371 1 C pz 45 -4.317371 2 C pz 1495 4 2.575827 1 C s 39 2.575827 2 C s 1496 72 2.252821 3 H s 87 2.252821 4 H s 1497 102 2.252821 5 H s 117 2.252821 6 H s 1498 3 -2.115234 1 C s 38 -2.115234 2 C s 1499 1500 Vector 101 Occ=0.000000D+00 E= 4.503862D+00 Symmetry=b2 1501 MO Center= 5.5D-16, -8.7D-16, -1.4D-15, r^2= 2.7D+00 1502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1503 ----- ------------ --------------- ----- ------------ --------------- 1504 10 1.077969 1 C pz 45 1.077969 2 C pz 1505 3 0.829074 1 C s 38 -0.829074 2 C s 1506 21 0.721570 1 C dxy 56 0.721570 2 C dxy 1507 4 -0.698436 1 C s 39 0.698436 2 C s 1508 2 -0.682464 1 C s 37 0.682464 2 C s 1509 1510 Vector 102 Occ=0.000000D+00 E= 4.623308D+00 Symmetry=e 1511 MO Center= 5.5D-16, -8.1D-16, -1.7D-01, r^2= 2.6D+00 1512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1513 ----- ------------ --------------- ----- ------------ --------------- 1514 22 2.391813 1 C dxz 57 2.229005 2 C dxz 1515 43 -1.981585 2 C px 8 1.746097 1 C px 1516 44 1.108743 2 C py 61 1.060209 2 C fxxx 1517 66 -0.988073 2 C fxzz 72 -0.913114 3 H s 1518 87 0.913114 4 H s 24 -0.907956 1 C dyz 1519 1520 Vector 103 Occ=0.000000D+00 E= 4.623308D+00 Symmetry=e 1521 MO Center= -8.6D-16, -2.4D-16, 1.7D-01, r^2= 2.6D+00 1522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1523 ----- ------------ --------------- ----- ------------ --------------- 1524 59 2.391813 2 C dyz 24 2.229005 1 C dyz 1525 9 1.981585 1 C py 44 -1.746097 2 C py 1526 8 1.108743 1 C px 32 -1.060209 1 C fyyy 1527 34 0.988073 1 C fyzz 102 0.913114 5 H s 1528 117 -0.913114 6 H s 57 0.907956 2 C dxz 1529 1530 Vector 104 Occ=0.000000D+00 E= 4.751059D+00 Symmetry=b2 1531 MO Center= 3.4D-16, -1.3D-15, -1.7D-14, r^2= 2.6D+00 1532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1533 ----- ------------ --------------- ----- ------------ --------------- 1534 72 3.084457 3 H s 87 3.084457 4 H s 1535 102 -3.084457 5 H s 117 -3.084457 6 H s 1536 10 2.681575 1 C pz 45 2.681575 2 C pz 1537 30 -1.334092 1 C fxyz 65 1.334092 2 C fxyz 1538 21 1.103712 1 C dxy 56 1.103712 2 C dxy 1539 1540 Vector 105 Occ=0.000000D+00 E= 4.753411D+00 Symmetry=e 1541 MO Center= -2.1D-15, -3.2D-16, -7.6D-01, r^2= 2.4D+00 1542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1543 ----- ------------ --------------- ----- ------------ --------------- 1544 72 2.309538 3 H s 87 -2.309538 4 H s 1545 24 -2.002817 1 C dyz 44 1.895558 2 C py 1546 59 -1.676691 2 C dyz 9 -1.490969 1 C py 1547 43 -1.187352 2 C px 22 1.151501 1 C dxz 1548 29 1.051527 1 C fxyy 64 1.048955 2 C fxyy 1549 1550 Vector 106 Occ=0.000000D+00 E= 4.753411D+00 Symmetry=e 1551 MO Center= 1.2D-15, -2.3D-15, 7.6D-01, r^2= 2.4D+00 1552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1553 ----- ------------ --------------- ----- ------------ --------------- 1554 102 2.309538 5 H s 117 -2.309538 6 H s 1555 57 -2.002817 2 C dxz 8 -1.895558 1 C px 1556 22 -1.676691 1 C dxz 43 1.490969 2 C px 1557 9 -1.187352 1 C py 59 -1.151501 2 C dyz 1558 27 1.048955 1 C fxxy 62 1.051527 2 C fxxy 1559 1560 Vector 107 Occ=0.000000D+00 E= 4.907923D+00 Symmetry=e 1561 MO Center= -2.2D-16, 1.5D-15, 2.9D-01, r^2= 2.6D+00 1562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1563 ----- ------------ --------------- ----- ------------ --------------- 1564 72 1.660339 3 H s 87 -1.660339 4 H s 1565 64 -1.118639 2 C fxyy 8 1.069507 1 C px 1566 9 -1.009314 1 C py 62 0.833759 2 C fxxy 1567 67 -0.760269 2 C fyyy 29 -0.747822 1 C fxyy 1568 114 -0.708169 5 H dyz 129 -0.708169 6 H dyz 1569 1570 Vector 108 Occ=0.000000D+00 E= 4.907923D+00 Symmetry=e 1571 MO Center= -1.3D-15, -2.9D-16, -2.9D-01, r^2= 2.6D+00 1572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1573 ----- ------------ --------------- ----- ------------ --------------- 1574 102 1.660339 5 H s 117 -1.660339 6 H s 1575 27 -1.118639 1 C fxxy 44 1.069507 2 C py 1576 43 1.009314 2 C px 29 -0.833759 1 C fxyy 1577 26 0.760269 1 C fxxx 62 -0.747822 2 C fxxy 1578 82 -0.708169 3 H dxz 97 -0.708169 4 H dxz 1579 1580 Vector 109 Occ=0.000000D+00 E= 5.021631D+00 Symmetry=b1 1581 MO Center= 1.1D-15, 3.0D-16, -2.6D-16, r^2= 2.4D+00 1582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1583 ----- ------------ --------------- ----- ------------ --------------- 1584 28 1.157594 1 C fxxz 33 -1.157594 1 C fyyz 1585 63 -1.157594 2 C fxxz 68 1.157594 2 C fyyz 1586 14 -0.555042 1 C dxx 17 0.555042 1 C dyy 1587 49 -0.555042 2 C dxx 52 0.555042 2 C dyy 1588 80 -0.495024 3 H dxx 83 0.495024 3 H dyy 1589 1590 Vector 110 Occ=0.000000D+00 E= 5.079956D+00 Symmetry=a1 1591 MO Center= -5.0D-15, -3.8D-15, 5.3D-15, r^2= 3.0D+00 1592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1593 ----- ------------ --------------- ----- ------------ --------------- 1594 72 2.409134 3 H s 87 2.409134 4 H s 1595 102 2.409134 5 H s 117 2.409134 6 H s 1596 10 -1.457416 1 C pz 45 1.457416 2 C pz 1597 28 1.450127 1 C fxxz 33 1.450127 1 C fyyz 1598 63 -1.450127 2 C fxxz 68 -1.450127 2 C fyyz 1599 1600 Vector 111 Occ=0.000000D+00 E= 5.159167D+00 Symmetry=b2 1601 MO Center= -6.9D-15, -1.1D-15, -4.6D-15, r^2= 2.6D+00 1602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1603 ----- ------------ --------------- ----- ------------ --------------- 1604 72 2.808133 3 H s 87 2.808133 4 H s 1605 102 -2.808133 5 H s 117 -2.808133 6 H s 1606 21 1.799123 1 C dxy 56 1.799123 2 C dxy 1607 20 -1.640216 1 C dxx 23 -1.640216 1 C dyy 1608 55 1.640216 2 C dxx 58 1.640216 2 C dyy 1609 1610 Vector 112 Occ=0.000000D+00 E= 5.174697D+00 Symmetry=e 1611 MO Center= -1.5D-15, -3.9D-16, 4.9D-01, r^2= 2.5D+00 1612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1613 ----- ------------ --------------- ----- ------------ --------------- 1614 102 2.424639 5 H s 117 -2.424639 6 H s 1615 44 1.966045 2 C py 43 1.609820 2 C px 1616 27 1.340610 1 C fxxy 62 -1.263241 2 C fxxy 1617 9 -1.175853 1 C py 109 -1.056880 5 H pz 1618 124 1.056880 6 H pz 29 0.866424 1 C fxyy 1619 1620 Vector 113 Occ=0.000000D+00 E= 5.174697D+00 Symmetry=e 1621 MO Center= 4.2D-14, -2.4D-14, -4.9D-01, r^2= 2.5D+00 1622 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1623 ----- ------------ --------------- ----- ------------ --------------- 1624 72 2.424639 3 H s 87 -2.424639 4 H s 1625 8 1.966045 1 C px 9 -1.609820 1 C py 1626 64 1.340610 2 C fxyy 29 -1.263241 1 C fxyy 1627 43 -1.175853 2 C px 79 1.056880 3 H pz 1628 94 -1.056880 4 H pz 22 0.869126 1 C dxz 1629 1630 Vector 114 Occ=0.000000D+00 E= 5.229983D+00 Symmetry=a1 1631 MO Center= 5.5D-16, -3.6D-16, -7.6D-16, r^2= 2.7D+00 1632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1633 ----- ------------ --------------- ----- ------------ --------------- 1634 30 1.314565 1 C fxyz 65 1.314565 2 C fxyz 1635 21 0.915479 1 C dxy 56 -0.915479 2 C dxy 1636 25 0.906794 1 C dzz 60 0.906794 2 C dzz 1637 35 -0.816847 1 C fzzz 70 0.816847 2 C fzzz 1638 81 0.689617 3 H dxy 96 0.689617 4 H dxy 1639 1640 Vector 115 Occ=0.000000D+00 E= 5.284408D+00 Symmetry=a2 1641 MO Center= -1.1D-15, -3.2D-16, -1.2D-16, r^2= 2.3D+00 1642 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1643 ----- ------------ --------------- ----- ------------ --------------- 1644 28 1.851723 1 C fxxz 33 -1.851723 1 C fyyz 1645 63 1.851723 2 C fxxz 68 -1.851723 2 C fyyz 1646 80 -0.535537 3 H dxx 83 0.535537 3 H dyy 1647 95 -0.535537 4 H dxx 98 0.535537 4 H dyy 1648 110 0.535537 5 H dxx 113 -0.535537 5 H dyy 1649 1650 Vector 116 Occ=0.000000D+00 E= 5.551909D+00 Symmetry=b2 1651 MO Center= -3.6D-14, 2.0D-14, -5.3D-14, r^2= 2.8D+00 1652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1653 ----- ------------ --------------- ----- ------------ --------------- 1654 10 4.773049 1 C pz 45 4.773049 2 C pz 1655 72 3.742032 3 H s 87 3.742032 4 H s 1656 102 -3.742032 5 H s 117 -3.742032 6 H s 1657 4 3.146872 1 C s 39 -3.146872 2 C s 1658 3 -2.142630 1 C s 38 2.142630 2 C s 1659 1660 Vector 117 Occ=0.000000D+00 E= 5.598901D+00 Symmetry=a1 1661 MO Center= -4.2D-15, -1.5D-15, -2.0D-14, r^2= 2.6D+00 1662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1663 ----- ------------ --------------- ----- ------------ --------------- 1664 30 1.665146 1 C fxyz 65 1.665146 2 C fxyz 1665 72 1.338705 3 H s 87 1.338705 4 H s 1666 102 1.338705 5 H s 117 1.338705 6 H s 1667 3 -1.031577 1 C s 38 -1.031577 2 C s 1668 81 -0.924321 3 H dxy 96 -0.924321 4 H dxy 1669 1670 Vector 118 Occ=0.000000D+00 E= 5.885280D+00 Symmetry=e 1671 MO Center= -2.0D-17, 5.2D-15, 6.5D-01, r^2= 1.7D+00 1672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1673 ----- ------------ --------------- ----- ------------ --------------- 1674 43 6.593994 2 C px 44 6.619184 2 C py 1675 102 4.270222 5 H s 117 -4.270222 6 H s 1676 69 -4.227136 2 C fyzz 66 -3.532422 2 C fxzz 1677 59 3.199807 2 C dyz 57 3.003429 2 C dxz 1678 34 2.322195 1 C fyzz 9 -2.055739 1 C py 1679 1680 Vector 119 Occ=0.000000D+00 E= 5.885280D+00 Symmetry=e 1681 MO Center= 6.9D-15, -5.8D-15, -6.5D-01, r^2= 1.7D+00 1682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1683 ----- ------------ --------------- ----- ------------ --------------- 1684 8 6.619184 1 C px 9 -6.593994 1 C py 1685 72 4.270222 3 H s 87 -4.270222 4 H s 1686 31 -4.227136 1 C fxzz 34 3.532422 1 C fyzz 1687 22 -3.199807 1 C dxz 24 3.003429 1 C dyz 1688 66 2.322195 2 C fxzz 43 -2.055739 2 C px 1689 1690 Vector 120 Occ=0.000000D+00 E= 6.201405D+00 Symmetry=b2 1691 MO Center= 4.4D-15, -8.9D-16, -8.1D-15, r^2= 2.3D+00 1692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1693 ----- ------------ --------------- ----- ------------ --------------- 1694 25 2.057304 1 C dzz 60 -2.057304 2 C dzz 1695 30 -2.011172 1 C fxyz 65 2.011172 2 C fxyz 1696 72 -1.595648 3 H s 87 -1.595648 4 H s 1697 102 1.595648 5 H s 117 1.595648 6 H s 1698 28 1.541431 1 C fxxz 33 1.541431 1 C fyyz 1699 1700 Vector 121 Occ=0.000000D+00 E= 6.218321D+00 Symmetry=e 1701 MO Center= 1.0D-15, 2.7D-14, 3.4D-01, r^2= 2.4D+00 1702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1703 ----- ------------ --------------- ----- ------------ --------------- 1704 43 11.700583 2 C px 44 10.719533 2 C py 1705 8 8.381043 1 C px 9 -6.945979 1 C py 1706 102 6.792144 5 H s 117 -6.792144 6 H s 1707 59 5.118144 2 C dyz 57 4.900107 2 C dxz 1708 72 4.643301 3 H s 87 -4.643301 4 H s 1709 1710 Vector 122 Occ=0.000000D+00 E= 6.218321D+00 Symmetry=e 1711 MO Center= -2.8D-15, 9.3D-15, -3.4D-01, r^2= 2.4D+00 1712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1713 ----- ------------ --------------- ----- ------------ --------------- 1714 9 -11.700583 1 C py 8 10.719533 1 C px 1715 44 -8.381043 2 C py 43 -6.945979 2 C px 1716 72 6.792144 3 H s 87 -6.792144 4 H s 1717 22 -5.118144 1 C dxz 24 4.900107 1 C dyz 1718 102 -4.643301 5 H s 117 4.643301 6 H s 1719 1720 Vector 123 Occ=0.000000D+00 E= 6.693590D+00 Symmetry=e 1721 MO Center= 1.2D-14, 2.5D-14, 4.3D-01, r^2= 2.0D+00 1722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1723 ----- ------------ --------------- ----- ------------ --------------- 1724 43 5.479567 2 C px 44 5.023080 2 C py 1725 66 -3.646592 2 C fxzz 8 -3.533851 1 C px 1726 64 -3.219084 2 C fxyy 69 -3.215153 2 C fyzz 1727 62 -2.872326 2 C fxxy 9 2.773765 1 C py 1728 61 -2.579943 2 C fxxx 67 -2.489330 2 C fyyy 1729 1730 Vector 124 Occ=0.000000D+00 E= 6.693590D+00 Symmetry=e 1731 MO Center= -1.5D-15, -4.7D-15, -4.3D-01, r^2= 2.0D+00 1732 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1733 ----- ------------ --------------- ----- ------------ --------------- 1734 9 -5.479567 1 C py 8 5.023080 1 C px 1735 34 3.646592 1 C fyzz 44 3.533851 2 C py 1736 27 3.219084 1 C fxxy 31 -3.215153 1 C fxzz 1737 29 -2.872326 1 C fxyy 43 2.773765 2 C px 1738 32 2.579943 1 C fyyy 26 -2.489330 1 C fxxx 1739 1740 Vector 125 Occ=0.000000D+00 E= 7.123424D+00 Symmetry=a1 1741 MO Center= -7.0D-16, -9.1D-15, -5.0D-14, r^2= 2.3D+00 1742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1743 ----- ------------ --------------- ----- ------------ --------------- 1744 10 7.453221 1 C pz 45 -7.453221 2 C pz 1745 28 -4.786160 1 C fxxz 33 -4.786160 1 C fyyz 1746 63 4.786160 2 C fxxz 68 4.786160 2 C fyyz 1747 72 3.243926 3 H s 87 3.243926 4 H s 1748 102 3.243926 5 H s 117 3.243926 6 H s 1749 1750 Vector 126 Occ=0.000000D+00 E= 7.813808D+00 Symmetry=b2 1751 MO Center= -1.4D-14, 3.3D-15, -5.4D-14, r^2= 2.0D+00 1752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1753 ----- ------------ --------------- ----- ------------ --------------- 1754 10 18.504914 1 C pz 45 18.504914 2 C pz 1755 35 -6.150582 1 C fzzz 70 -6.150582 2 C fzzz 1756 28 -5.369406 1 C fxxz 33 -5.369406 1 C fyyz 1757 63 -5.369406 2 C fxxz 68 -5.369406 2 C fyyz 1758 25 5.019964 1 C dzz 60 -5.019964 2 C dzz 1759 1760 Vector 127 Occ=0.000000D+00 E= 8.045272D+00 Symmetry=a1 1761 MO Center= 1.7D-15, 2.4D-16, 1.7D-14, r^2= 1.3D+00 1762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1763 ----- ------------ --------------- ----- ------------ --------------- 1764 2 6.117692 1 C s 37 6.117692 2 C s 1765 4 2.689503 1 C s 39 2.689503 2 C s 1766 14 -2.596600 1 C dxx 17 -2.596600 1 C dyy 1767 19 -2.597720 1 C dzz 49 -2.596600 2 C dxx 1768 52 -2.596600 2 C dyy 54 -2.597720 2 C dzz 1769 1770 Vector 128 Occ=0.000000D+00 E= 8.299324D+00 Symmetry=b2 1771 MO Center= 5.0D-16, -1.3D-15, -6.3D-14, r^2= 1.3D+00 1772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1773 ----- ------------ --------------- ----- ------------ --------------- 1774 2 6.637239 1 C s 37 -6.637239 2 C s 1775 4 4.647921 1 C s 39 -4.647921 2 C s 1776 14 -2.731924 1 C dxx 17 -2.731924 1 C dyy 1777 49 2.731924 2 C dxx 52 2.731924 2 C dyy 1778 20 -2.674497 1 C dxx 23 -2.674497 1 C dyy 1779 1780 Vector 129 Occ=0.000000D+00 E= 1.778081D+01 Symmetry=b2 1781 MO Center= 3.8D-14, 3.2D-14, -1.0D-13, r^2= 2.3D+00 1782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1783 ----- ------------ --------------- ----- ------------ --------------- 1784 2 15.493680 1 C s 37 -15.493680 2 C s 1785 1 7.729551 1 C s 36 -7.729551 2 C s 1786 72 -6.137550 3 H s 87 -6.137550 4 H s 1787 102 6.137550 5 H s 117 6.137550 6 H s 1788 4 6.037259 1 C s 39 -6.037259 2 C s 1789 1790 Vector 130 Occ=0.000000D+00 E= 1.818398D+01 Symmetry=a1 1791 MO Center= 4.4D-15, -4.9D-14, -2.1D-13, r^2= 2.6D+00 1792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1793 ----- ------------ --------------- ----- ------------ --------------- 1794 2 15.822009 1 C s 37 15.822009 2 C s 1795 10 -10.798491 1 C pz 45 10.798491 2 C pz 1796 72 -7.953953 3 H s 87 -7.953953 4 H s 1797 102 -7.953953 5 H s 117 -7.953953 6 H s 1798 1 7.831115 1 C s 36 7.831115 2 C s 1799 1800 1801 center of mass 1802 -------------- 1803 x = 0.00000000 y = 0.00000000 z = 0.00000000 1804 1805 moments of inertia (a.u.) 1806 ------------------ 1807 75.140451031036 0.000000000000 -0.000000000000 1808 0.000000000000 75.140451031036 -0.000000000000 1809 -0.000000000000 -0.000000000000 12.220413870364 1810 1811 Mulliken analysis of the total density 1812 -------------------------------------- 1813 1814 Atom Charge Shell Charges 1815 ----------- ------ ------------------------------------------------------- 1816 1 C 6 5.01 1.95 0.92 0.21 -0.45 0.72 1.17 0.30 0.04 0.07 0.07 1817 2 C 6 5.01 1.95 0.92 0.21 -0.45 0.72 1.17 0.30 0.04 0.07 0.07 1818 3 H 1 1.49 0.24 0.37 0.86 0.01 -0.00 0.01 1819 4 H 1 1.49 0.24 0.37 0.86 0.01 -0.00 0.01 1820 5 H 1 1.49 0.24 0.37 0.86 0.01 -0.00 0.01 1821 6 H 1 1.49 0.24 0.37 0.86 0.01 -0.00 0.01 1822 1823 Multipole analysis of the density wrt the origin 1824 ------------------------------------------------ 1825 1826 L x y z total open nuclear 1827 - - - - ----- ---- ------- 1828 0 0 0 0 -0.000000 0.000000 16.000000 1829 1830 1 1 0 0 -0.000000 0.000000 0.000000 1831 1 0 1 0 0.000000 0.000000 0.000000 1832 1 0 0 1 -0.000000 0.000000 0.000000 1833 1834 2 2 0 0 -19.503364 0.000000 6.062766 1835 2 1 1 0 -0.000000 0.000000 -0.000000 1836 2 1 0 1 0.000000 0.000000 0.000000 1837 2 0 2 0 -19.503364 0.000000 6.062766 1838 2 0 1 1 -0.000000 0.000000 0.000000 1839 2 0 0 2 -17.550868 0.000000 46.288963 1840 1841 1842------------------------------------------------------------ 1843EAF file 0: "./c2h4_dat.aoints.0" size=3145728 bytes 1844------------------------------------------------------------ 1845 write read awrite aread wait 1846 ----- ---- ------ ----- ---- 1847 calls: 12 22 0 110 110 1848 data(b): 6.29e+06 1.15e+07 0.00e+00 5.77e+07 1849 time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1850rate(mb/s): 0.00e+00 0.00e+00 1851------------------------------------------------------------ 1852 1853 1854 Parallel integral file used 199 records with 0 large values 1855 1856 1857 Task times cpu: 1.6s wall: 1.8s 1858 1859 1860 NWChem Input Module 1861 ------------------- 1862 1863 1864 NWChem SCF Module 1865 ----------------- 1866 1867 1868 c2h4 test 1869 1870 1871 1872 ao basis = "ao basis" 1873 functions = 130 1874 atoms = 6 1875 alpha electrons = 8 1876 beta electrons = 8 1877 charge = 0.00 1878 wavefunction = UHF 1879 input vectors = ./c2h4_dat.movecs 1880 output vectors = ./c2h4_dat.movecs 1881 use symmetry = T 1882 symmetry adapt = T 1883 1884 1885 Summary of "ao basis" -> "ao basis" (cartesian) 1886 ------------------------------------------------------------------------------ 1887 Tag Description Shells Functions and Types 1888 ---------------- ------------------------------ ------ --------------------- 1889 C cc-pvtz 10 35 4s3p2d1f 1890 H cc-pvtz 6 15 3s2p1d 1891 1892 1893 Symmetry analysis of basis 1894 -------------------------- 1895 1896 a1 27 1897 a2 7 1898 b1 7 1899 b2 27 1900 e 62 1901 1902 1903 Forming initial guess at 1.9s 1904 1905 movecs_read: failing reading from ./c2h4_dat.movecs 1906 Duplicating RHF/ROHF vectors for UHF 1907 1908 Loading old vectors from job with title : 1909 1910c2h4 test 1911 1912 1913 Symmetry analysis of molecular orbitals - initial alpha 1914 ------------------------------------------------------- 1915 1916 Numbering of irreducible representations: 1917 1918 1 a1 2 a2 3 b1 4 b2 5 e 1919 1920 Orbital symmetries: 1921 1922 1 a1 2 b2 3 a1 4 b2 5 a1 1923 6 e 7 e 8 a1 9 e 10 e 1924 11 b2 12 e 13 e 14 b2 15 a1 1925 16 e 17 e 18 b2 1926 1927 1928 Symmetry analysis of molecular orbitals - initial beta 1929 ------------------------------------------------------ 1930 1931 Numbering of irreducible representations: 1932 1933 1 a1 2 a2 3 b1 4 b2 5 e 1934 1935 Orbital symmetries: 1936 1937 1 a1 2 b2 3 a1 4 b2 5 a1 1938 6 e 7 e 8 a1 9 e 10 e 1939 11 b2 12 e 13 e 14 b2 15 a1 1940 16 e 17 e 18 b2 1941 1942 1943 Starting SCF solution at 2.0s 1944 1945 1946 1947 ---------------------------------------------- 1948 Quadratically convergent UHF 1949 1950 Convergence threshold : 1.000E-10 1951 Maximum no. of iterations : 30 1952 Integral*density screening: 1.000E-12 1953 ---------------------------------------------- 1954 1955 1956 Integral file = ./c2h4_dat.aoints.0 1957 Record size in doubles = 65536 No. of integs per rec = 43688 1958 Max. records in memory = 62 Max. records in file = 57358 1959 No. of bits per label = 8 No. of bits per value = 64 1960 1961 1962 #quartets = 1.222D+05 #integrals = 8.647D+06 #direct = 0.0% #cached =100.0% 1963 1964 1965File balance: exchanges= 1 moved= 5 time= 0.0 1966 1967 1968 iter energy gnorm gmax time 1969 ----- ------------------- --------- --------- -------- 1970 1 -77.4575892401 5.04D-12 1.98D-12 2.0 1971 1972 1973 Final UHF results 1974 ------------------ 1975 1976 Total SCF energy = -77.457589240082 1977 One electron energy = -163.762386260052 1978 Two electron energy = 54.375759286786 1979 Nuclear repulsion energy = 31.929037733183 1980 1981 Sz = 0.0000 1982 Sz(Sz+1) = 0.0000 1983 S^2 = -0.0000 1984 1985 Time for solution = 0.3s 1986 1987 1988 1989 Symmetry analysis of molecular orbitals - alpha 1990 ----------------------------------------------- 1991 1992 Numbering of irreducible representations: 1993 1994 1 a1 2 a2 3 b1 4 b2 5 e 1995 1996 Orbital symmetries: 1997 1998 1 a1 2 b2 3 a1 4 b2 5 a1 1999 6 e 7 e 8 a1 9 e 10 e 2000 11 b2 12 e 13 e 14 b2 15 a1 2001 16 e 17 e 18 b2 2002 2003 2004 Symmetry analysis of molecular orbitals - beta 2005 ---------------------------------------------- 2006 2007 Numbering of irreducible representations: 2008 2009 1 a1 2 a2 3 b1 4 b2 5 e 2010 2011 Orbital symmetries: 2012 2013 1 a1 2 b2 3 a1 4 b2 5 a1 2014 6 e 7 e 8 a1 9 e 10 e 2015 11 b2 12 e 13 e 14 b2 15 a1 2016 16 e 17 e 18 b2 2017 2018 Final alpha eigenvalues 2019 ----------------------- 2020 2021 1 2022 1 -11.4789 2023 2 -11.4779 2024 3 -1.2063 2025 4 -0.9782 2026 5 -0.7710 2027 6 -0.7595 2028 7 -0.7595 2029 8 -0.0742 2030 9 -0.0847 2031 10 -0.0847 2032 11 0.0943 2033 12 0.1412 2034 13 0.1412 2035 14 0.2367 2036 15 0.2701 2037 16 0.3743 2038 17 0.3743 2039 18 0.3751 2040 2041 Final beta eigenvalues 2042 ---------------------- 2043 2044 1 2045 1 -11.4789 2046 2 -11.4779 2047 3 -1.2063 2048 4 -0.9782 2049 5 -0.7710 2050 6 -0.7595 2051 7 -0.7595 2052 8 -0.0742 2053 9 -0.0847 2054 10 -0.0847 2055 11 0.0943 2056 12 0.1412 2057 13 0.1412 2058 14 0.2367 2059 15 0.2701 2060 16 0.3743 2061 17 0.3743 2062 18 0.3751 2063 2064 UHF Final Alpha Molecular Orbital Analysis 2065 ------------------------------------------ 2066 2067 Vector 2 Occ=1.000000D+00 E=-1.147790D+01 Symmetry=b2 2068 MO Center= 1.6D-17, -3.8D-18, -3.8D-16, r^2= 5.5D-01 2069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2070 ----- ------------ --------------- ----- ------------ --------------- 2071 1 0.690663 1 C s 36 -0.690663 2 C s 2072 2073 Vector 3 Occ=1.000000D+00 E=-1.206262D+00 Symmetry=a1 2074 MO Center= 8.2D-18, 3.4D-18, -1.3D-17, r^2= 1.0D+00 2075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2076 ----- ------------ --------------- ----- ------------ --------------- 2077 2 0.363811 1 C s 37 0.363811 2 C s 2078 2079 Vector 4 Occ=1.000000D+00 E=-9.781589D-01 Symmetry=b2 2080 MO Center= 2.8D-15, -2.4D-15, -4.4D-15, r^2= 2.0D+00 2081 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2082 ----- ------------ --------------- ----- ------------ --------------- 2083 2 0.318310 1 C s 37 -0.318310 2 C s 2084 2085 Vector 5 Occ=1.000000D+00 E=-7.709806D-01 Symmetry=a1 2086 MO Center= 1.3D-17, -1.5D-17, -1.6D-15, r^2= 1.7D+00 2087 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2088 ----- ------------ --------------- ----- ------------ --------------- 2089 10 0.280175 1 C pz 45 -0.280175 2 C pz 2090 7 0.236878 1 C pz 42 -0.236878 2 C pz 2091 2092 Vector 6 Occ=1.000000D+00 E=-7.594936D-01 Symmetry=e 2093 MO Center= -6.2D-16, -8.2D-16, 8.5D-01, r^2= 1.2D+00 2094 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2095 ----- ------------ --------------- ----- ------------ --------------- 2096 43 0.226468 2 C px 44 0.214246 2 C py 2097 40 0.199000 2 C px 41 0.190189 2 C py 2098 102 -0.185225 5 H s 117 0.185225 6 H s 2099 2100 Vector 7 Occ=1.000000D+00 E=-7.594936D-01 Symmetry=e 2101 MO Center= 5.1D-16, -3.6D-16, -8.5D-01, r^2= 1.2D+00 2102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2103 ----- ------------ --------------- ----- ------------ --------------- 2104 9 -0.226468 1 C py 8 0.214246 1 C px 2105 6 -0.199000 1 C py 5 0.190189 1 C px 2106 72 -0.185225 3 H s 87 0.185225 4 H s 2107 2108 Vector 8 Occ=1.000000D+00 E=-7.423758D-02 Symmetry=a1 2109 MO Center= 2.8D-16, 2.2D-16, -1.9D-15, r^2= 6.5D+00 2110 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2111 ----- ------------ --------------- ----- ------------ --------------- 2112 4 1.408997 1 C s 39 1.408997 2 C s 2113 73 -1.031405 3 H s 88 -1.031405 4 H s 2114 103 -1.031405 5 H s 118 -1.031405 6 H s 2115 13 -0.530437 1 C pz 48 0.530437 2 C pz 2116 2 0.189985 1 C s 37 0.189985 2 C s 2117 2118 Vector 9 Occ=0.000000D+00 E=-8.470797D-02 Symmetry=e 2119 MO Center= -4.6D-16, 6.0D-16, 5.7D-01, r^2= 1.8D+00 2120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2121 ----- ------------ --------------- ----- ------------ --------------- 2122 47 -0.384795 2 C py 46 0.376006 2 C px 2123 44 -0.221887 2 C py 43 0.216374 2 C px 2124 41 -0.200517 2 C py 40 0.194752 2 C px 2125 2126 Vector 10 Occ=0.000000D+00 E=-8.470797D-02 Symmetry=e 2127 MO Center= -1.4D-15, -1.2D-15, -5.7D-01, r^2= 1.8D+00 2128 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2129 ----- ------------ --------------- ----- ------------ --------------- 2130 11 0.384795 1 C px 12 0.376006 1 C py 2131 8 0.221887 1 C px 9 0.216374 1 C py 2132 5 0.200517 1 C px 6 0.194752 1 C py 2133 2134 Vector 11 Occ=0.000000D+00 E= 9.426701D-02 Symmetry=b2 2135 MO Center= 3.6D-16, 7.9D-16, 1.2D-16, r^2= 7.4D+00 2136 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2137 ----- ------------ --------------- ----- ------------ --------------- 2138 4 2.872184 1 C s 39 -2.872184 2 C s 2139 73 -1.149241 3 H s 88 -1.149241 4 H s 2140 103 1.149241 5 H s 118 1.149241 6 H s 2141 2 0.212701 1 C s 37 -0.212701 2 C s 2142 20 -0.202221 1 C dxx 23 -0.202221 1 C dyy 2143 2144 Vector 12 Occ=0.000000D+00 E= 1.412043D-01 Symmetry=e 2145 MO Center= 5.8D-17, -1.3D-15, 9.8D-01, r^2= 6.6D+00 2146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2147 ----- ------------ --------------- ----- ------------ --------------- 2148 103 2.022929 5 H s 118 -2.022929 6 H s 2149 46 1.173716 2 C px 47 0.867239 2 C py 2150 73 -0.870191 3 H s 88 0.870191 4 H s 2151 11 -0.795205 1 C px 44 0.220665 2 C py 2152 9 0.206929 1 C py 2153 2154 Vector 13 Occ=0.000000D+00 E= 1.412043D-01 Symmetry=e 2155 MO Center= -4.6D-15, 2.7D-15, -9.8D-01, r^2= 6.6D+00 2156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2157 ----- ------------ --------------- ----- ------------ --------------- 2158 73 2.022929 3 H s 88 -2.022929 4 H s 2159 12 -1.173716 1 C py 11 0.867239 1 C px 2160 103 0.870191 5 H s 118 -0.870191 6 H s 2161 47 0.795205 2 C py 8 0.220665 1 C px 2162 43 0.206929 2 C px 2163 2164 Vector 14 Occ=0.000000D+00 E= 2.366960D-01 Symmetry=b2 2165 MO Center= -5.5D-17, 2.3D-16, -2.6D-15, r^2= 5.0D+00 2166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2167 ----- ------------ --------------- ----- ------------ --------------- 2168 13 3.138082 1 C pz 48 3.138082 2 C pz 2169 4 2.177372 1 C s 39 -2.177372 2 C s 2170 73 0.880770 3 H s 88 0.880770 4 H s 2171 103 -0.880770 5 H s 118 -0.880770 6 H s 2172 72 0.344525 3 H s 87 0.344525 4 H s 2173 2174 Vector 15 Occ=0.000000D+00 E= 2.700829D-01 Symmetry=a1 2175 MO Center= -1.5D-16, -4.0D-16, 3.6D-16, r^2= 5.3D+00 2176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2177 ----- ------------ --------------- ----- ------------ --------------- 2178 4 1.554037 1 C s 39 1.554037 2 C s 2179 13 0.997641 1 C pz 48 -0.997641 2 C pz 2180 10 -0.594757 1 C pz 45 0.594757 2 C pz 2181 20 -0.506109 1 C dxx 23 -0.506109 1 C dyy 2182 55 -0.506109 2 C dxx 58 -0.506109 2 C dyy 2183 2184 Vector 16 Occ=0.000000D+00 E= 3.742753D-01 Symmetry=e 2185 MO Center= 1.9D-16, 2.3D-15, -1.9D-01, r^2= 4.6D+00 2186 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2187 ----- ------------ --------------- ----- ------------ --------------- 2188 11 -0.977388 1 C px 9 0.936088 1 C py 2189 46 -0.776715 2 C px 12 -0.748998 1 C py 2190 8 0.734742 1 C px 44 -0.737942 2 C py 2191 103 -0.702965 5 H s 118 0.702965 6 H s 2192 73 -0.502421 3 H s 88 0.502421 4 H s 2193 2194 Vector 17 Occ=0.000000D+00 E= 3.742753D-01 Symmetry=e 2195 MO Center= -7.9D-16, 3.9D-16, 1.9D-01, r^2= 4.6D+00 2196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2197 ----- ------------ --------------- ----- ------------ --------------- 2198 47 0.977388 2 C py 43 0.936088 2 C px 2199 12 0.776715 1 C py 46 -0.748998 2 C px 2200 8 -0.737942 1 C px 44 -0.734742 2 C py 2201 73 -0.702965 3 H s 88 0.702965 4 H s 2202 103 0.502421 5 H s 118 -0.502421 6 H s 2203 2204 Vector 18 Occ=0.000000D+00 E= 3.750924D-01 Symmetry=b2 2205 MO Center= 2.0D-15, 1.6D-15, 9.0D-15, r^2= 3.2D+00 2206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2207 ----- ------------ --------------- ----- ------------ --------------- 2208 4 5.857593 1 C s 39 -5.857593 2 C s 2209 13 1.096409 1 C pz 48 1.096409 2 C pz 2210 72 -1.064500 3 H s 87 -1.064500 4 H s 2211 102 1.064500 5 H s 117 1.064500 6 H s 2212 25 -0.692758 1 C dzz 60 0.692758 2 C dzz 2213 2214 Vector 19 Occ=0.000000D+00 E= 3.844188D-01 Symmetry=a1 2215 MO Center= 4.2D-15, -3.7D-15, -1.3D-14, r^2= 5.0D+00 2216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2217 ----- ------------ --------------- ----- ------------ --------------- 2218 4 5.018435 1 C s 39 5.018435 2 C s 2219 13 -1.113244 1 C pz 48 1.113244 2 C pz 2220 73 -1.093705 3 H s 88 -1.093705 4 H s 2221 103 -1.093705 5 H s 118 -1.093705 6 H s 2222 72 -1.063283 3 H s 87 -1.063283 4 H s 2223 2224 Vector 20 Occ=0.000000D+00 E= 4.115563D-01 Symmetry=e 2225 MO Center= -7.2D-16, 2.5D-15, -1.2D-01, r^2= 3.8D+00 2226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2227 ----- ------------ --------------- ----- ------------ --------------- 2228 12 2.423836 1 C py 11 -1.903700 1 C px 2229 72 -1.746639 3 H s 87 1.746639 4 H s 2230 47 -1.514726 2 C py 73 -0.958883 3 H s 2231 88 0.958883 4 H s 102 -0.695527 5 H s 2232 117 0.695527 6 H s 24 -0.521819 1 C dyz 2233 2234 Vector 21 Occ=0.000000D+00 E= 4.115563D-01 Symmetry=e 2235 MO Center= 1.9D-16, 1.9D-16, 1.2D-01, r^2= 3.8D+00 2236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2237 ----- ------------ --------------- ----- ------------ --------------- 2238 46 2.423836 2 C px 47 1.903700 2 C py 2239 102 1.746639 5 H s 117 -1.746639 6 H s 2240 11 -1.514726 1 C px 103 0.958883 5 H s 2241 118 -0.958883 6 H s 72 -0.695527 3 H s 2242 87 0.695527 4 H s 57 0.521819 2 C dxz 2243 2244 Vector 22 Occ=0.000000D+00 E= 4.873120D-01 Symmetry=b2 2245 MO Center= -1.3D-15, -2.0D-16, -4.0D-14, r^2= 6.2D+00 2246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2247 ----- ------------ --------------- ----- ------------ --------------- 2248 4 10.286013 1 C s 39 -10.286013 2 C s 2249 13 1.545151 1 C pz 48 1.545151 2 C pz 2250 73 -1.383846 3 H s 88 -1.383846 4 H s 2251 103 1.383846 5 H s 118 1.383846 6 H s 2252 20 -1.044849 1 C dxx 23 -1.044849 1 C dyy 2253 2254 Vector 23 Occ=0.000000D+00 E= 4.982030D-01 Symmetry=a1 2255 MO Center= 4.2D-15, -5.2D-15, 8.3D-14, r^2= 6.2D+00 2256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2257 ----- ------------ --------------- ----- ------------ --------------- 2258 4 4.817586 1 C s 39 4.817586 2 C s 2259 73 -1.690053 3 H s 88 -1.690053 4 H s 2260 103 -1.690053 5 H s 118 -1.690053 6 H s 2261 13 -1.247278 1 C pz 48 1.247278 2 C pz 2262 21 -0.730311 1 C dxy 56 0.730311 2 C dxy 2263 2264 Vector 24 Occ=0.000000D+00 E= 5.372660D-01 Symmetry=e 2265 MO Center= 9.7D-15, -4.7D-16, 7.1D-01, r^2= 5.1D+00 2266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2267 ----- ------------ --------------- ----- ------------ --------------- 2268 46 2.855385 2 C px 103 2.642119 5 H s 2269 118 -2.642119 6 H s 47 2.270822 2 C py 2270 11 -1.835336 1 C px 73 -1.260262 3 H s 2271 88 1.260262 4 H s 59 0.901050 2 C dyz 2272 57 0.730830 2 C dxz 102 0.659943 5 H s 2273 2274 2275 UHF Final Beta Molecular Orbital Analysis 2276 ----------------------------------------- 2277 2278 Vector 2 Occ=1.000000D+00 E=-1.147790D+01 Symmetry=b2 2279 MO Center= 1.6D-17, -3.8D-18, -3.8D-16, r^2= 5.5D-01 2280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2281 ----- ------------ --------------- ----- ------------ --------------- 2282 1 0.690663 1 C s 36 -0.690663 2 C s 2283 2284 Vector 3 Occ=1.000000D+00 E=-1.206262D+00 Symmetry=a1 2285 MO Center= 1.4D-18, 9.9D-20, 4.2D-17, r^2= 1.0D+00 2286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2287 ----- ------------ --------------- ----- ------------ --------------- 2288 2 0.363811 1 C s 37 0.363811 2 C s 2289 2290 Vector 4 Occ=1.000000D+00 E=-9.781589D-01 Symmetry=b2 2291 MO Center= 2.8D-15, -2.4D-15, -4.4D-15, r^2= 2.0D+00 2292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2293 ----- ------------ --------------- ----- ------------ --------------- 2294 2 0.318310 1 C s 37 -0.318310 2 C s 2295 2296 Vector 5 Occ=1.000000D+00 E=-7.709806D-01 Symmetry=a1 2297 MO Center= 7.3D-18, -2.1D-18, -1.7D-15, r^2= 1.7D+00 2298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2299 ----- ------------ --------------- ----- ------------ --------------- 2300 10 0.280175 1 C pz 45 -0.280175 2 C pz 2301 7 0.236878 1 C pz 42 -0.236878 2 C pz 2302 2303 Vector 6 Occ=1.000000D+00 E=-7.594936D-01 Symmetry=e 2304 MO Center= -6.2D-16, -8.2D-16, 8.5D-01, r^2= 1.2D+00 2305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2306 ----- ------------ --------------- ----- ------------ --------------- 2307 43 0.226468 2 C px 44 0.214246 2 C py 2308 40 0.199000 2 C px 41 0.190189 2 C py 2309 102 -0.185225 5 H s 117 0.185225 6 H s 2310 2311 Vector 7 Occ=1.000000D+00 E=-7.594936D-01 Symmetry=e 2312 MO Center= 5.1D-16, -3.6D-16, -8.5D-01, r^2= 1.2D+00 2313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2314 ----- ------------ --------------- ----- ------------ --------------- 2315 9 -0.226468 1 C py 8 0.214246 1 C px 2316 6 -0.199000 1 C py 5 0.190189 1 C px 2317 72 -0.185225 3 H s 87 0.185225 4 H s 2318 2319 Vector 8 Occ=1.000000D+00 E=-7.423758D-02 Symmetry=a1 2320 MO Center= 4.8D-16, 3.1D-16, -8.4D-16, r^2= 6.5D+00 2321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2322 ----- ------------ --------------- ----- ------------ --------------- 2323 4 1.408997 1 C s 39 1.408997 2 C s 2324 73 -1.031405 3 H s 88 -1.031405 4 H s 2325 103 -1.031405 5 H s 118 -1.031405 6 H s 2326 13 -0.530437 1 C pz 48 0.530437 2 C pz 2327 2 0.189985 1 C s 37 0.189985 2 C s 2328 2329 Vector 9 Occ=0.000000D+00 E=-8.470797D-02 Symmetry=e 2330 MO Center= -1.2D-15, -1.3D-15, -5.9D-01, r^2= 1.8D+00 2331 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2332 ----- ------------ --------------- ----- ------------ --------------- 2333 11 0.383998 1 C px 12 0.382400 1 C py 2334 8 0.221244 1 C px 9 0.220242 1 C py 2335 5 0.199613 1 C px 6 0.198564 1 C py 2336 2337 Vector 10 Occ=0.000000D+00 E=-8.470797D-02 Symmetry=e 2338 MO Center= -6.3D-16, 6.6D-16, 5.9D-01, r^2= 1.8D+00 2339 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2340 ----- ------------ --------------- ----- ------------ --------------- 2341 46 0.382400 2 C px 47 -0.383998 2 C py 2342 43 0.220242 2 C px 44 -0.221244 2 C py 2343 41 -0.199613 2 C py 40 0.198564 2 C px 2344 2345 Vector 11 Occ=0.000000D+00 E= 9.426701D-02 Symmetry=b2 2346 MO Center= -8.1D-17, 9.2D-16, 3.3D-15, r^2= 7.4D+00 2347 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2348 ----- ------------ --------------- ----- ------------ --------------- 2349 4 2.872184 1 C s 39 -2.872184 2 C s 2350 73 -1.149241 3 H s 88 -1.149241 4 H s 2351 103 1.149241 5 H s 118 1.149241 6 H s 2352 2 0.212701 1 C s 37 -0.212701 2 C s 2353 20 -0.202221 1 C dxx 23 -0.202221 1 C dyy 2354 2355 Vector 12 Occ=0.000000D+00 E= 1.412043D-01 Symmetry=e 2356 MO Center= 1.9D-15, 6.4D-16, 1.4D+00, r^2= 5.6D+00 2357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2358 ----- ------------ --------------- ----- ------------ --------------- 2359 103 2.200162 5 H s 118 -2.200162 6 H s 2360 47 1.126367 2 C py 46 1.093399 2 C px 2361 12 -0.434663 1 C py 11 -0.340222 1 C px 2362 43 0.182056 2 C px 44 0.169337 2 C py 2363 8 0.156955 1 C px 2364 2365 Vector 13 Occ=0.000000D+00 E= 1.412043D-01 Symmetry=e 2366 MO Center= -2.7D-15, 1.3D-15, -1.4D+00, r^2= 5.6D+00 2367 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2368 ----- ------------ --------------- ----- ------------ --------------- 2369 73 2.200162 3 H s 88 -2.200162 4 H s 2370 11 1.126367 1 C px 12 -1.093399 1 C py 2371 46 -0.434663 2 C px 47 0.340222 2 C py 2372 9 -0.182056 1 C py 8 0.169337 1 C px 2373 44 -0.156955 2 C py 2374 2375 Vector 14 Occ=0.000000D+00 E= 2.366960D-01 Symmetry=b2 2376 MO Center= -1.4D-15, 1.9D-17, -1.0D-14, r^2= 5.0D+00 2377 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2378 ----- ------------ --------------- ----- ------------ --------------- 2379 13 3.138082 1 C pz 48 3.138082 2 C pz 2380 4 2.177372 1 C s 39 -2.177372 2 C s 2381 73 0.880770 3 H s 88 0.880770 4 H s 2382 103 -0.880770 5 H s 118 -0.880770 6 H s 2383 72 0.344525 3 H s 87 0.344525 4 H s 2384 2385 Vector 15 Occ=0.000000D+00 E= 2.700829D-01 Symmetry=a1 2386 MO Center= -1.4D-16, -4.0D-16, 6.6D-15, r^2= 5.3D+00 2387 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2388 ----- ------------ --------------- ----- ------------ --------------- 2389 4 1.554037 1 C s 39 1.554037 2 C s 2390 13 0.997641 1 C pz 48 -0.997641 2 C pz 2391 10 -0.594757 1 C pz 45 0.594757 2 C pz 2392 20 -0.506109 1 C dxx 23 -0.506109 1 C dyy 2393 55 -0.506109 2 C dxx 58 -0.506109 2 C dyy 2394 2395 Vector 16 Occ=0.000000D+00 E= 3.742753D-01 Symmetry=e 2396 MO Center= 3.4D-16, 4.1D-16, -4.8D-01, r^2= 4.4D+00 2397 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2398 ----- ------------ --------------- ----- ------------ --------------- 2399 11 -1.069808 1 C px 9 1.030153 1 C py 2400 12 -0.948569 1 C py 8 0.923271 1 C px 2401 103 -0.821861 5 H s 118 0.821861 6 H s 2402 46 -0.514297 2 C px 59 -0.494194 2 C dyz 2403 44 -0.481638 2 C py 57 -0.456638 2 C dxz 2404 2405 Vector 17 Occ=0.000000D+00 E= 3.742753D-01 Symmetry=e 2406 MO Center= 1.6D-13, -8.1D-14, 4.8D-01, r^2= 4.4D+00 2407 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2408 ----- ------------ --------------- ----- ------------ --------------- 2409 47 1.069808 2 C py 43 1.030153 2 C px 2410 46 -0.948569 2 C px 44 -0.923271 2 C py 2411 73 -0.821861 3 H s 88 0.821861 4 H s 2412 12 0.514297 1 C py 22 0.494194 1 C dxz 2413 8 -0.481638 1 C px 24 -0.456638 1 C dyz 2414 2415 Vector 18 Occ=0.000000D+00 E= 3.750924D-01 Symmetry=b2 2416 MO Center= -1.9D-13, 9.8D-14, -3.1D-15, r^2= 3.2D+00 2417 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2418 ----- ------------ --------------- ----- ------------ --------------- 2419 4 5.857593 1 C s 39 -5.857593 2 C s 2420 13 1.096409 1 C pz 48 1.096409 2 C pz 2421 72 -1.064500 3 H s 87 -1.064500 4 H s 2422 102 1.064500 5 H s 117 1.064500 6 H s 2423 25 -0.692758 1 C dzz 60 0.692758 2 C dzz 2424 2425 Vector 19 Occ=0.000000D+00 E= 3.844188D-01 Symmetry=a1 2426 MO Center= -1.1D-15, 5.9D-15, -2.6D-15, r^2= 5.0D+00 2427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2428 ----- ------------ --------------- ----- ------------ --------------- 2429 4 5.018435 1 C s 39 5.018435 2 C s 2430 13 -1.113244 1 C pz 48 1.113244 2 C pz 2431 73 -1.093705 3 H s 88 -1.093705 4 H s 2432 103 -1.093705 5 H s 118 -1.093705 6 H s 2433 72 -1.063283 3 H s 87 -1.063283 4 H s 2434 2435 Vector 20 Occ=0.000000D+00 E= 4.115563D-01 Symmetry=e 2436 MO Center= 1.3D-15, 8.1D-16, -1.3D-01, r^2= 3.8D+00 2437 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2438 ----- ------------ --------------- ----- ------------ --------------- 2439 12 2.431518 1 C py 11 -1.981950 1 C px 2440 72 -1.781322 3 H s 87 1.781322 4 H s 2441 47 -1.410795 2 C py 73 -0.977924 3 H s 2442 88 0.977924 4 H s 102 -0.601163 5 H s 2443 117 0.601163 6 H s 24 -0.519762 1 C dyz 2444 2445 Vector 21 Occ=0.000000D+00 E= 4.115563D-01 Symmetry=e 2446 MO Center= 1.5D-15, 2.0D-15, 1.3D-01, r^2= 3.8D+00 2447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2448 ----- ------------ --------------- ----- ------------ --------------- 2449 46 2.431518 2 C px 47 1.981950 2 C py 2450 102 1.781322 5 H s 117 -1.781322 6 H s 2451 11 -1.410795 1 C px 103 0.977924 5 H s 2452 118 -0.977924 6 H s 72 -0.601163 3 H s 2453 87 0.601163 4 H s 57 0.519762 2 C dxz 2454 2455 Vector 22 Occ=0.000000D+00 E= 4.873120D-01 Symmetry=b2 2456 MO Center= 1.1D-14, -6.1D-15, -3.8D-14, r^2= 6.2D+00 2457 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2458 ----- ------------ --------------- ----- ------------ --------------- 2459 4 10.286013 1 C s 39 -10.286013 2 C s 2460 13 1.545151 1 C pz 48 1.545151 2 C pz 2461 73 -1.383846 3 H s 88 -1.383846 4 H s 2462 103 1.383846 5 H s 118 1.383846 6 H s 2463 20 -1.044849 1 C dxx 23 -1.044849 1 C dyy 2464 2465 Vector 23 Occ=0.000000D+00 E= 4.982030D-01 Symmetry=a1 2466 MO Center= 2.9D-15, -5.0D-15, -1.5D-14, r^2= 6.2D+00 2467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2468 ----- ------------ --------------- ----- ------------ --------------- 2469 4 4.817586 1 C s 39 4.817586 2 C s 2470 73 -1.690053 3 H s 88 -1.690053 4 H s 2471 103 -1.690053 5 H s 118 -1.690053 6 H s 2472 13 -1.247278 1 C pz 48 1.247278 2 C pz 2473 21 -0.730311 1 C dxy 56 0.730311 2 C dxy 2474 2475 Vector 24 Occ=0.000000D+00 E= 5.372660D-01 Symmetry=e 2476 MO Center= -8.7D-15, -5.8D-15, 1.1D+00, r^2= 4.5D+00 2477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2478 ----- ------------ --------------- ----- ------------ --------------- 2479 46 2.915705 2 C px 103 2.879023 5 H s 2480 118 -2.879023 6 H s 47 2.670140 2 C py 2481 11 -1.181290 1 C px 59 0.924854 2 C dyz 2482 57 0.853347 2 C dxz 102 0.719117 5 H s 2483 117 -0.719117 6 H s 73 -0.529415 3 H s 2484 2485 2486 center of mass 2487 -------------- 2488 x = 0.00000000 y = 0.00000000 z = 0.00000000 2489 2490 moments of inertia (a.u.) 2491 ------------------ 2492 75.140451031036 0.000000000000 -0.000000000000 2493 0.000000000000 75.140451031036 -0.000000000000 2494 -0.000000000000 -0.000000000000 12.220413870364 2495 2496 Mulliken analysis of the total density 2497 -------------------------------------- 2498 2499 Atom Charge Shell Charges 2500 ----------- ------ ------------------------------------------------------- 2501 1 C 6 5.01 1.95 0.92 0.21 -0.45 0.72 1.17 0.30 0.04 0.07 0.07 2502 2 C 6 5.01 1.95 0.92 0.21 -0.45 0.72 1.17 0.30 0.04 0.07 0.07 2503 3 H 1 1.49 0.24 0.37 0.86 0.01 -0.00 0.01 2504 4 H 1 1.49 0.24 0.37 0.86 0.01 -0.00 0.01 2505 5 H 1 1.49 0.24 0.37 0.86 0.01 -0.00 0.01 2506 6 H 1 1.49 0.24 0.37 0.86 0.01 -0.00 0.01 2507 2508 Mulliken analysis of the alpha density 2509 -------------------------------------- 2510 2511 Atom Charge Shell Charges 2512 ----------- ------ ------------------------------------------------------- 2513 1 C 6 2.51 0.98 0.46 0.11 -0.23 0.36 0.58 0.15 0.02 0.04 0.04 2514 2 C 6 2.51 0.98 0.46 0.11 -0.23 0.36 0.58 0.15 0.02 0.04 0.04 2515 3 H 1 0.75 0.12 0.19 0.43 0.01 -0.00 0.01 2516 4 H 1 0.75 0.12 0.19 0.43 0.01 -0.00 0.01 2517 5 H 1 0.75 0.12 0.19 0.43 0.01 -0.00 0.01 2518 6 H 1 0.75 0.12 0.19 0.43 0.01 -0.00 0.01 2519 2520 Mulliken analysis of the beta density 2521 ------------------------------------- 2522 2523 Atom Charge Shell Charges 2524 ----------- ------ ------------------------------------------------------- 2525 1 C 6 2.51 0.98 0.46 0.11 -0.23 0.36 0.58 0.15 0.02 0.04 0.04 2526 2 C 6 2.51 0.98 0.46 0.11 -0.23 0.36 0.58 0.15 0.02 0.04 0.04 2527 3 H 1 0.75 0.12 0.19 0.43 0.01 -0.00 0.01 2528 4 H 1 0.75 0.12 0.19 0.43 0.01 -0.00 0.01 2529 5 H 1 0.75 0.12 0.19 0.43 0.01 -0.00 0.01 2530 6 H 1 0.75 0.12 0.19 0.43 0.01 -0.00 0.01 2531 2532 Mulliken analysis of the spin density 2533 ------------------------------------- 2534 2535 Atom Charge Shell Charges 2536 ----------- ------ ------------------------------------------------------- 2537 1 C 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2538 2 C 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2539 3 H 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2540 4 H 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2541 5 H 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2542 6 H 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2543 2544 Multipole analysis of the density wrt the origin 2545 ------------------------------------------------ 2546 2547 L x y z total alpha beta nuclear 2548 - - - - ----- ----- ---- ------- 2549 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 2550 2551 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 2552 1 0 1 0 0.000000 0.000000 0.000000 0.000000 2553 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 2554 2555 2 2 0 0 -19.503364 -12.783065 -12.783065 6.062766 2556 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 2557 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2558 2 0 2 0 -19.503364 -12.783065 -12.783065 6.062766 2559 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2560 2 0 0 2 -17.550868 -31.919916 -31.919916 46.288963 2561 2562 2563------------------------------------------------------------ 2564EAF file 0: "./c2h4_dat.aoints.0" size=3145728 bytes 2565------------------------------------------------------------ 2566 write read awrite aread wait 2567 ----- ---- ------ ----- ---- 2568 calls: 11 1 0 4 4 2569 data(b): 5.77e+06 5.24e+05 0.00e+00 2.10e+06 2570 time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2571rate(mb/s): 0.00e+00 0.00e+00 2572------------------------------------------------------------ 2573 2574 2575 Parallel integral file used 200 records with 0 large values 2576 2577 2578 Task times cpu: 0.5s wall: 0.5s 2579 2580 2581 NWChem Input Module 2582 ------------------- 2583 2584 2585 xc_inp: hfexch multiplicative factor not found. 2586 2587 NWChem DFT Module 2588 ----------------- 2589 2590 2591 c2h4 test 2592 2593 2594 2595 2596 Summary of "ao basis" -> "ao basis" (cartesian) 2597 ------------------------------------------------------------------------------ 2598 Tag Description Shells Functions and Types 2599 ---------------- ------------------------------ ------ --------------------- 2600 C cc-pvtz 10 35 4s3p2d1f 2601 H cc-pvtz 6 15 3s2p1d 2602 2603 2604 Symmetry analysis of basis 2605 -------------------------- 2606 2607 a1 27 2608 a2 7 2609 b1 7 2610 b2 27 2611 e 62 2612 2613 Caching 1-el integrals 2614 itol2e modified to match energy 2615 convergence criterion. 2616 tol_rho modified to match energy 2617 convergence criterion. 2618 2619 General Information 2620 ------------------- 2621 SCF calculation type: DFT 2622 Wavefunction type: closed shell. 2623 No. of atoms : 6 2624 No. of electrons : 16 2625 Alpha electrons : 8 2626 Beta electrons : 8 2627 Charge : 0 2628 Spin multiplicity: 1 2629 Use of symmetry is: on ; symmetry adaption is: on 2630 Maximum number of iterations: 30 2631 AO basis - number of functions: 130 2632 number of shells: 44 2633 Convergence on energy requested: 1.00D-10 2634 Convergence on density requested: 1.00D-05 2635 Convergence on gradient requested: 5.00D-04 2636 2637 XC Information 2638 -------------- 2639 Hartree-Fock (Exact) Exchange 1.000 2640 2641 Convergence Information 2642 ----------------------- 2643 Convergence aids based upon iterative change in 2644 total energy or number of iterations. 2645 Levelshifting, if invoked, occurs when the 2646 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2647 DIIS, if invoked, will attempt to extrapolate 2648 using up to (NFOCK): 10 stored Fock matrices. 2649 2650 Damping( 0%) Levelshifting(0.5) DIIS 2651 --------------- ------------------- --------------- 2652 dE on: start ASAP start 2653 dE off: 2 iters 30 iters 30 iters 2654 2655 2656 Screening Tolerance Information 2657 ------------------------------- 2658 Density screening/tol_rho: 1.00D-13 2659 AO Gaussian exp screening on grid/accAOfunc: 23 2660 CD Gaussian exp screening on grid/accCDfunc: 20 2661 XC Gaussian exp screening on grid/accXCfunc: 20 2662 Schwarz screening/accCoul: 1.00D-11 2663 2664 2665 Superposition of Atomic Density Guess 2666 ------------------------------------- 2667 2668 Sum of atomic energies: -77.34023031 2669 2670 Non-variational initial energy 2671 ------------------------------ 2672 2673 Total energy = -78.253637 2674 1-e energy = -165.337771 2675 2-e energy = 55.155097 2676 HOMO = -0.151636 2677 LUMO = -0.151636 2678 2679 2680 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 2681 Warning - the HOMO and LUMO are degenerate and you are using symmetry. 2682 This can lead to non-variational energies and poor convergence. 2683 Modify the initial guess, or use an open-shell wavefunction, or turn 2684 off symmetry. 2685 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 2686 2687 2688 Swapping RHF orbitals 10 8 2689 2690 Symmetry analysis of molecular orbitals - initial 2691 ------------------------------------------------- 2692 2693 Numbering of irreducible representations: 2694 2695 1 a1 2 a2 3 b1 4 b2 5 e 2696 2697 Orbital symmetries: 2698 2699 1 a1 2 b2 3 a1 4 b2 5 e 2700 6 e 7 a1 8 a1 9 e 10 e 2701 11 b2 12 e 13 e 14 b2 15 a1 2702 16 e 17 e 18 b2 2703 2704 2705 2706 ---------------------------------------------- 2707 Quadratically convergent ROKS 2708 2709 Convergence threshold : 5.000E-04 2710 Maximum no. of iterations : 30 2711 Final Fock-matrix accuracy: 1.000E-11 2712 ---------------------------------------------- 2713 2714 2715 Integral file = ./c2h4_dat.aoints.0 2716 Record size in doubles = 65536 No. of integs per rec = 43688 2717 Max. records in memory = 62 Max. records in file = 57358 2718 No. of bits per label = 8 No. of bits per value = 64 2719 2720 2721 #quartets = 1.222D+05 #integrals = 8.650D+06 #direct = 0.0% #cached =100.0% 2722 2723 2724File balance: exchanges= 1 moved= 3 time= 0.0 2725 2726 2727 iter energy gnorm gmax time 2728 ----- ------------------- --------- --------- -------- 2729 1 -77.3542979930 1.00D+00 3.06D-01 2.5 2730 2 -77.4467181555 3.29D-01 7.44D-02 2.6 2731 3 -77.4575545811 1.54D-02 4.13D-03 2.7 2732 4 -77.4575892317 2.07D-04 8.87D-05 2.9 2733 2734 2735 Total DFT energy = -77.457589231734 2736 One electron energy = -163.762230553248 2737 Coulomb energy = 54.375603588331 2738 Exchange-Corr. energy = 0.000000000000 2739 Nuclear repulsion energy = 31.929037733183 2740 2741 Numeric. integr. density = 0.000000000000 2742 2743 Total iterative time = 0.7s 2744 2745 2746 2747 DFT Final Molecular Orbital Analysis 2748 ------------------------------------ 2749 2750 Vector 1 Occ=2.000000D+00 E=-1.147892D+01 Symmetry=a1 2751 MO Center= -2.7D-18, 7.6D-19, 3.2D-16, r^2= 5.5D-01 2752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2753 ----- ------------ --------------- ----- ------------ --------------- 2754 1 0.691735 1 C s 36 0.691735 2 C s 2755 2756 Vector 2 Occ=2.000000D+00 E=-1.147792D+01 Symmetry=b2 2757 MO Center= 7.2D-18, 6.6D-18, -2.7D-16, r^2= 5.5D-01 2758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2759 ----- ------------ --------------- ----- ------------ --------------- 2760 1 0.690662 1 C s 36 -0.690662 2 C s 2761 2762 Vector 3 Occ=2.000000D+00 E=-1.206274D+00 Symmetry=a1 2763 MO Center= 2.2D-16, -1.9D-16, -7.4D-16, r^2= 1.0D+00 2764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2765 ----- ------------ --------------- ----- ------------ --------------- 2766 2 0.363811 1 C s 37 0.363811 2 C s 2767 2768 Vector 4 Occ=2.000000D+00 E=-9.781692D-01 Symmetry=b2 2769 MO Center= 8.7D-18, -1.5D-17, -8.5D-17, r^2= 2.0D+00 2770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2771 ----- ------------ --------------- ----- ------------ --------------- 2772 2 0.318318 1 C s 37 -0.318318 2 C s 2773 2774 Vector 5 Occ=2.000000D+00 E=-7.709863D-01 Symmetry=a1 2775 MO Center= 9.3D-17, -9.0D-17, 3.5D-16, r^2= 1.7D+00 2776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2777 ----- ------------ --------------- ----- ------------ --------------- 2778 10 0.280172 1 C pz 45 -0.280172 2 C pz 2779 7 0.236874 1 C pz 42 -0.236874 2 C pz 2780 2781 Vector 6 Occ=2.000000D+00 E=-7.595030D-01 Symmetry=e 2782 MO Center= -1.1D-15, 7.4D-16, -8.7D-01, r^2= 1.1D+00 2783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2784 ----- ------------ --------------- ----- ------------ --------------- 2785 9 -0.224964 1 C py 8 0.218721 1 C px 2786 6 -0.198152 1 C py 5 0.193651 1 C px 2787 72 -0.186471 3 H s 87 0.186471 4 H s 2788 2789 Vector 7 Occ=2.000000D+00 E=-7.595030D-01 Symmetry=e 2790 MO Center= 1.5D-15, 1.7D-15, 8.7D-01, r^2= 1.1D+00 2791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2792 ----- ------------ --------------- ----- ------------ --------------- 2793 43 0.224964 2 C px 44 0.218721 2 C py 2794 40 0.198152 2 C px 41 0.193651 2 C py 2795 102 -0.186471 5 H s 117 0.186471 6 H s 2796 2797 Vector 8 Occ=2.000000D+00 E=-7.424039D-02 Symmetry=a1 2798 MO Center= -1.2D-14, 1.8D-15, -1.0D-15, r^2= 6.5D+00 2799 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2800 ----- ------------ --------------- ----- ------------ --------------- 2801 4 1.409129 1 C s 39 1.409129 2 C s 2802 73 -1.031438 3 H s 88 -1.031438 4 H s 2803 103 -1.031438 5 H s 118 -1.031438 6 H s 2804 13 -0.530321 1 C pz 48 0.530321 2 C pz 2805 2 0.189974 1 C s 37 0.189974 2 C s 2806 2807 Vector 9 Occ=0.000000D+00 E=-8.471960D-02 Symmetry=e 2808 MO Center= -1.1D-15, -2.4D-15, -2.3D-01, r^2= 2.1D+00 2809 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2810 ----- ------------ --------------- ----- ------------ --------------- 2811 11 0.339905 1 C px 12 0.300525 1 C py 2812 46 -0.240576 2 C px 8 0.196825 1 C px 2813 47 0.180711 2 C py 5 0.179286 1 C px 2814 9 0.172117 1 C py 6 0.153452 1 C py 2815 2816 Vector 10 Occ=0.000000D+00 E=-8.471960D-02 Symmetry=e 2817 MO Center= 1.2D-14, 4.1D-15, 2.3D-01, r^2= 2.1D+00 2818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2819 ----- ------------ --------------- ----- ------------ --------------- 2820 47 0.339905 2 C py 46 -0.300525 2 C px 2821 12 -0.240576 1 C py 44 0.196825 2 C py 2822 11 -0.180711 1 C px 41 0.179286 2 C py 2823 43 -0.172117 2 C px 40 -0.153452 2 C px 2824 2825 Vector 11 Occ=0.000000D+00 E= 9.425827D-02 Symmetry=b2 2826 MO Center= 1.5D-15, -3.9D-15, 3.7D-15, r^2= 7.4D+00 2827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2828 ----- ------------ --------------- ----- ------------ --------------- 2829 4 2.872136 1 C s 39 -2.872136 2 C s 2830 73 -1.149217 3 H s 88 -1.149217 4 H s 2831 103 1.149217 5 H s 118 1.149217 6 H s 2832 2 0.212704 1 C s 37 -0.212704 2 C s 2833 20 -0.202212 1 C dxx 23 -0.202212 1 C dyy 2834 2835 Vector 12 Occ=0.000000D+00 E= 1.411999D-01 Symmetry=e 2836 MO Center= -4.2D-15, -4.5D-15, -2.4D-01, r^2= 7.5D+00 2837 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2838 ----- ------------ --------------- ----- ------------ --------------- 2839 73 1.681278 3 H s 88 -1.681278 4 H s 2840 103 -1.422213 5 H s 118 1.422213 6 H s 2841 11 1.098579 1 C px 46 -1.013514 2 C px 2842 12 -0.597676 1 C py 47 -0.421369 2 C py 2843 9 -0.230889 1 C py 44 -0.227802 2 C py 2844 2845 Vector 13 Occ=0.000000D+00 E= 1.411999D-01 Symmetry=e 2846 MO Center= 3.8D-15, -8.1D-16, 2.4D-01, r^2= 7.5D+00 2847 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2848 ----- ------------ --------------- ----- ------------ --------------- 2849 103 1.681278 5 H s 118 -1.681278 6 H s 2850 73 1.422213 3 H s 88 -1.422213 4 H s 2851 47 1.098579 2 C py 12 -1.013514 1 C py 2852 46 0.597676 2 C px 11 0.421369 1 C px 2853 43 0.230889 2 C px 8 0.227802 1 C px 2854 2855 Vector 14 Occ=0.000000D+00 E= 2.366916D-01 Symmetry=b2 2856 MO Center= 2.9D-15, -4.5D-15, -2.7D-14, r^2= 5.0D+00 2857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2858 ----- ------------ --------------- ----- ------------ --------------- 2859 13 3.138030 1 C pz 48 3.138030 2 C pz 2860 4 2.177239 1 C s 39 -2.177239 2 C s 2861 73 0.880779 3 H s 88 0.880779 4 H s 2862 103 -0.880779 5 H s 118 -0.880779 6 H s 2863 72 0.344527 3 H s 87 0.344527 4 H s 2864 2865 Vector 15 Occ=0.000000D+00 E= 2.700815D-01 Symmetry=a1 2866 MO Center= 9.1D-16, -6.7D-16, 5.9D-15, r^2= 5.3D+00 2867 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2868 ----- ------------ --------------- ----- ------------ --------------- 2869 4 1.553826 1 C s 39 1.553826 2 C s 2870 13 0.997715 1 C pz 48 -0.997715 2 C pz 2871 10 -0.594757 1 C pz 45 0.594757 2 C pz 2872 20 -0.506103 1 C dxx 23 -0.506103 1 C dyy 2873 55 -0.506103 2 C dxx 58 -0.506103 2 C dyy 2874 2875 Vector 16 Occ=0.000000D+00 E= 3.742685D-01 Symmetry=e 2876 MO Center= 4.8D-15, 1.1D-14, 2.0D-01, r^2= 4.6D+00 2877 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2878 ----- ------------ --------------- ----- ------------ --------------- 2879 46 0.980512 2 C px 44 0.939204 2 C py 2880 11 0.771541 1 C px 47 -0.754327 2 C py 2881 43 -0.739801 2 C px 9 -0.732866 1 C py 2882 73 0.706402 3 H s 88 -0.706402 4 H s 2883 103 0.497567 5 H s 118 -0.497567 6 H s 2884 2885 Vector 17 Occ=0.000000D+00 E= 3.742685D-01 Symmetry=e 2886 MO Center= -2.2D-14, -5.2D-14, -2.0D-01, r^2= 4.6D+00 2887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2888 ----- ------------ --------------- ----- ------------ --------------- 2889 12 -0.980512 1 C py 8 0.939204 1 C px 2890 47 -0.771541 2 C py 11 -0.754327 1 C px 2891 9 0.739801 1 C py 43 -0.732866 2 C px 2892 103 -0.706402 5 H s 118 0.706402 6 H s 2893 73 0.497567 3 H s 88 -0.497567 4 H s 2894 2895 Vector 18 Occ=0.000000D+00 E= 3.750842D-01 Symmetry=b2 2896 MO Center= 9.5D-15, -5.5D-15, 1.6D-14, r^2= 3.2D+00 2897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2898 ----- ------------ --------------- ----- ------------ --------------- 2899 4 5.857443 1 C s 39 -5.857443 2 C s 2900 13 1.096382 1 C pz 48 1.096382 2 C pz 2901 72 -1.064491 3 H s 87 -1.064491 4 H s 2902 102 1.064491 5 H s 117 1.064491 6 H s 2903 25 -0.692746 1 C dzz 60 0.692746 2 C dzz 2904 2905 Vector 19 Occ=0.000000D+00 E= 3.844136D-01 Symmetry=a1 2906 MO Center= -4.6D-15, 4.7D-14, -1.7D-14, r^2= 5.0D+00 2907 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2908 ----- ------------ --------------- ----- ------------ --------------- 2909 4 5.018329 1 C s 39 5.018329 2 C s 2910 13 -1.113217 1 C pz 48 1.113217 2 C pz 2911 73 -1.093667 3 H s 88 -1.093667 4 H s 2912 103 -1.093667 5 H s 118 -1.093667 6 H s 2913 72 -1.063280 3 H s 87 -1.063280 4 H s 2914 2915 Vector 20 Occ=0.000000D+00 E= 4.115501D-01 Symmetry=e 2916 MO Center= 2.3D-15, -1.3D-15, -1.1D-01, r^2= 3.8D+00 2917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2918 ----- ------------ --------------- ----- ------------ --------------- 2919 12 2.415029 1 C py 11 -1.849488 1 C px 2920 72 -1.721207 3 H s 87 1.721207 4 H s 2921 47 -1.580429 2 C py 73 -0.944905 3 H s 2922 88 0.944905 4 H s 102 -0.756239 5 H s 2923 117 0.756239 6 H s 24 -0.522340 1 C dyz 2924 2925 Vector 21 Occ=0.000000D+00 E= 4.115501D-01 Symmetry=e 2926 MO Center= -3.6D-16, -1.9D-15, 1.1D-01, r^2= 3.8D+00 2927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2928 ----- ------------ --------------- ----- ------------ --------------- 2929 46 2.415029 2 C px 47 1.849488 2 C py 2930 102 1.721207 5 H s 117 -1.721207 6 H s 2931 11 -1.580429 1 C px 103 0.944905 5 H s 2932 118 -0.944905 6 H s 72 -0.756239 3 H s 2933 87 0.756239 4 H s 57 0.522340 2 C dxz 2934 2935 Vector 22 Occ=0.000000D+00 E= 4.873061D-01 Symmetry=b2 2936 MO Center= 6.1D-15, 9.7D-15, -1.0D-13, r^2= 6.2D+00 2937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2938 ----- ------------ --------------- ----- ------------ --------------- 2939 4 10.286064 1 C s 39 -10.286064 2 C s 2940 13 1.545156 1 C pz 48 1.545156 2 C pz 2941 73 -1.383855 3 H s 88 -1.383855 4 H s 2942 103 1.383855 5 H s 118 1.383855 6 H s 2943 20 -1.044848 1 C dxx 23 -1.044848 1 C dyy 2944 2945 Vector 23 Occ=0.000000D+00 E= 4.981959D-01 Symmetry=a1 2946 MO Center= 2.6D-15, 1.4D-14, 8.7D-14, r^2= 6.2D+00 2947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2948 ----- ------------ --------------- ----- ------------ --------------- 2949 4 4.817699 1 C s 39 4.817699 2 C s 2950 73 -1.690088 3 H s 88 -1.690088 4 H s 2951 103 -1.690088 5 H s 118 -1.690088 6 H s 2952 13 -1.247288 1 C pz 48 1.247288 2 C pz 2953 21 -0.730314 1 C dxy 56 0.730314 2 C dxy 2954 2955 Vector 24 Occ=0.000000D+00 E= 5.372604D-01 Symmetry=e 2956 MO Center= 9.5D-15, -1.1D-14, -1.1D+00, r^2= 4.5D+00 2957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2958 ----- ------------ --------------- ----- ------------ --------------- 2959 12 -2.914900 1 C py 73 2.881703 3 H s 2960 88 -2.881703 4 H s 11 2.676141 1 C px 2961 47 1.167673 2 C py 22 -0.924688 1 C dxz 2962 24 0.855164 1 C dyz 72 0.719789 3 H s 2963 87 -0.719789 4 H s 103 0.514743 5 H s 2964 2965 Vector 25 Occ=0.000000D+00 E= 5.372604D-01 Symmetry=e 2966 MO Center= -9.4D-15, -2.2D-15, 1.1D+00, r^2= 4.5D+00 2967 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2968 ----- ------------ --------------- ----- ------------ --------------- 2969 46 2.914900 2 C px 103 2.881703 5 H s 2970 118 -2.881703 6 H s 47 2.676141 2 C py 2971 11 -1.167673 1 C px 59 0.924688 2 C dyz 2972 57 0.855164 2 C dxz 102 0.719789 5 H s 2973 117 -0.719789 6 H s 73 -0.514743 3 H s 2974 2975 Vector 26 Occ=0.000000D+00 E= 5.499882D-01 Symmetry=b1 2976 MO Center= 1.4D-16, 1.2D-16, 1.5D-16, r^2= 2.4D+00 2977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2978 ----- ------------ --------------- ----- ------------ --------------- 2979 20 0.401791 1 C dxx 23 -0.401791 1 C dyy 2980 55 0.401791 2 C dxx 58 -0.401791 2 C dyy 2981 2982 Vector 27 Occ=0.000000D+00 E= 5.671666D-01 Symmetry=b2 2983 MO Center= -6.0D-15, -1.3D-15, 1.4D-14, r^2= 4.5D+00 2984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2985 ----- ------------ --------------- ----- ------------ --------------- 2986 4 7.270652 1 C s 39 -7.270652 2 C s 2987 13 4.817698 1 C pz 48 4.817698 2 C pz 2988 73 1.117857 3 H s 88 1.117857 4 H s 2989 103 -1.117857 5 H s 118 -1.117857 6 H s 2990 72 -0.538234 3 H s 87 -0.538234 4 H s 2991 2992 Vector 28 Occ=0.000000D+00 E= 7.012679D-01 Symmetry=a2 2993 MO Center= 3.9D-16, 1.2D-16, -2.1D-16, r^2= 3.2D+00 2994 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2995 ----- ------------ --------------- ----- ------------ --------------- 2996 77 0.300570 3 H px 78 0.300570 3 H py 2997 92 -0.300570 4 H px 93 -0.300570 4 H py 2998 107 -0.300570 5 H px 108 0.300570 5 H py 2999 122 0.300570 6 H px 123 -0.300570 6 H py 3000 20 -0.195986 1 C dxx 23 0.195986 1 C dyy 3001 3002 Vector 29 Occ=0.000000D+00 E= 8.910772D-01 Symmetry=b2 3003 MO Center= 5.1D-16, -6.1D-16, -1.8D-14, r^2= 3.4D+00 3004 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3005 ----- ------------ --------------- ----- ------------ --------------- 3006 4 4.619459 1 C s 39 -4.619459 2 C s 3007 72 -1.264344 3 H s 87 -1.264344 4 H s 3008 102 1.264344 5 H s 117 1.264344 6 H s 3009 21 -1.223747 1 C dxy 56 -1.223747 2 C dxy 3010 20 -0.531063 1 C dxx 23 -0.531063 1 C dyy 3011 3012 Vector 30 Occ=0.000000D+00 E= 9.440111D-01 Symmetry=e 3013 MO Center= 4.2D-15, 3.4D-15, -3.7D-01, r^2= 3.4D+00 3014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3015 ----- ------------ --------------- ----- ------------ --------------- 3016 46 2.119850 2 C px 102 2.049756 5 H s 3017 117 -2.049756 6 H s 47 1.852339 2 C py 3018 11 -1.271045 1 C px 59 0.866422 2 C dyz 3019 24 -0.829629 1 C dyz 12 -0.743607 1 C py 3020 57 0.673248 2 C dxz 103 0.647178 5 H s 3021 3022 Vector 31 Occ=0.000000D+00 E= 9.440111D-01 Symmetry=e 3023 MO Center= 2.3D-15, -1.3D-15, 3.7D-01, r^2= 3.4D+00 3024 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3025 ----- ------------ --------------- ----- ------------ --------------- 3026 12 2.119850 1 C py 72 -2.049756 3 H s 3027 87 2.049756 4 H s 11 -1.852339 1 C px 3028 47 -1.271045 2 C py 22 0.866422 1 C dxz 3029 57 -0.829629 2 C dxz 46 0.743607 2 C px 3030 24 -0.673248 1 C dyz 73 -0.647178 3 H s 3031 3032 Vector 32 Occ=0.000000D+00 E= 9.986188D-01 Symmetry=a1 3033 MO Center= -7.6D-16, -4.7D-17, -4.0D-15, r^2= 3.8D+00 3034 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3035 ----- ------------ --------------- ----- ------------ --------------- 3036 4 2.628153 1 C s 39 2.628153 2 C s 3037 20 -1.453153 1 C dxx 23 -1.453153 1 C dyy 3038 55 -1.453153 2 C dxx 58 -1.453153 2 C dyy 3039 13 1.136612 1 C pz 48 -1.136612 2 C pz 3040 3 -0.779327 1 C s 38 -0.779327 2 C s 3041 3042 Vector 33 Occ=0.000000D+00 E= 1.006065D+00 Symmetry=e 3043 MO Center= 2.7D-16, 4.6D-16, -5.5D-01, r^2= 3.4D+00 3044 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3045 ----- ------------ --------------- ----- ------------ --------------- 3046 72 0.958304 3 H s 87 -0.958304 4 H s 3047 11 0.951417 1 C px 12 -0.953172 1 C py 3048 24 0.761812 1 C dyz 59 0.669809 2 C dyz 3049 79 0.669789 3 H pz 94 -0.669789 4 H pz 3050 47 0.505852 2 C py 102 0.507377 5 H s 3051 3052 Vector 34 Occ=0.000000D+00 E= 1.006065D+00 Symmetry=e 3053 MO Center= 1.3D-15, 3.1D-15, 5.5D-01, r^2= 3.4D+00 3054 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3055 ----- ------------ --------------- ----- ------------ --------------- 3056 102 0.958304 5 H s 117 -0.958304 6 H s 3057 46 0.953172 2 C px 47 0.951417 2 C py 3058 57 0.761812 2 C dxz 22 0.669809 1 C dxz 3059 109 -0.669789 5 H pz 124 0.669789 6 H pz 3060 11 -0.505852 1 C px 72 -0.507377 3 H s 3061 3062 Vector 35 Occ=0.000000D+00 E= 1.086920D+00 Symmetry=b1 3063 MO Center= 2.8D-16, -2.9D-16, -1.8D-16, r^2= 3.4D+00 3064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3065 ----- ------------ --------------- ----- ------------ --------------- 3066 20 0.737146 1 C dxx 23 -0.737146 1 C dyy 3067 55 0.737146 2 C dxx 58 -0.737146 2 C dyy 3068 77 0.585062 3 H px 78 0.585062 3 H py 3069 92 -0.585062 4 H px 93 -0.585062 4 H py 3070 107 0.585062 5 H px 108 -0.585062 5 H py 3071 3072 Vector 36 Occ=0.000000D+00 E= 1.115671D+00 Symmetry=e 3073 MO Center= 1.5D-16, -4.6D-16, -4.7D-01, r^2= 3.3D+00 3074 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3075 ----- ------------ --------------- ----- ------------ --------------- 3076 24 1.252052 1 C dyz 59 -0.998949 2 C dyz 3077 102 -0.807294 5 H s 117 0.807294 6 H s 3078 22 0.776069 1 C dxz 78 0.653691 3 H py 3079 93 0.653691 4 H py 77 0.648426 3 H px 3080 92 0.648426 4 H px 47 -0.469250 2 C py 3081 3082 Vector 37 Occ=0.000000D+00 E= 1.115671D+00 Symmetry=e 3083 MO Center= 3.8D-14, -1.4D-14, 4.7D-01, r^2= 3.3D+00 3084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3085 ----- ------------ --------------- ----- ------------ --------------- 3086 57 1.252052 2 C dxz 22 -0.998949 1 C dxz 3087 72 0.807294 3 H s 87 -0.807294 4 H s 3088 59 -0.776069 2 C dyz 107 -0.653691 5 H px 3089 122 -0.653691 6 H px 108 0.648426 5 H py 3090 123 0.648426 6 H py 11 0.469250 1 C px 3091 3092 Vector 38 Occ=0.000000D+00 E= 1.117537D+00 Symmetry=a1 3093 MO Center= -3.9D-14, 1.6D-14, -3.9D-15, r^2= 3.7D+00 3094 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3095 ----- ------------ --------------- ----- ------------ --------------- 3096 4 3.306915 1 C s 39 3.306915 2 C s 3097 21 -1.555381 1 C dxy 56 1.555381 2 C dxy 3098 72 -1.109208 3 H s 87 -1.109208 4 H s 3099 102 -1.109208 5 H s 117 -1.109208 6 H s 3100 13 -0.895881 1 C pz 48 0.895881 2 C pz 3101 3102 Vector 39 Occ=0.000000D+00 E= 1.198547D+00 Symmetry=b2 3103 MO Center= 1.1D-14, 7.9D-15, 3.8D-14, r^2= 3.7D+00 3104 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3105 ----- ------------ --------------- ----- ------------ --------------- 3106 4 6.093171 1 C s 39 -6.093171 2 C s 3107 13 3.891194 1 C pz 48 3.891194 2 C pz 3108 10 1.820328 1 C pz 45 1.820328 2 C pz 3109 25 1.636435 1 C dzz 60 -1.636435 2 C dzz 3110 20 -0.579367 1 C dxx 23 -0.579367 1 C dyy 3111 3112 Vector 40 Occ=0.000000D+00 E= 1.226469D+00 Symmetry=a1 3113 MO Center= -2.9D-15, 3.4D-16, -6.2D-14, r^2= 2.9D+00 3114 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3115 ----- ------------ --------------- ----- ------------ --------------- 3116 4 3.774082 1 C s 39 3.774082 2 C s 3117 21 1.965281 1 C dxy 56 -1.965281 2 C dxy 3118 20 -1.925232 1 C dxx 23 -1.925232 1 C dyy 3119 55 -1.925232 2 C dxx 58 -1.925232 2 C dyy 3120 25 -1.784324 1 C dzz 60 -1.784324 2 C dzz 3121 3122 Vector 41 Occ=0.000000D+00 E= 1.320604D+00 Symmetry=b2 3123 MO Center= 1.7D-15, -3.3D-15, 3.4D-15, r^2= 3.9D+00 3124 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3125 ----- ------------ --------------- ----- ------------ --------------- 3126 4 10.921819 1 C s 39 -10.921819 2 C s 3127 25 -3.131426 1 C dzz 60 3.131426 2 C dzz 3128 20 -2.350323 1 C dxx 23 -2.350323 1 C dyy 3129 55 2.350323 2 C dxx 58 2.350323 2 C dyy 3130 13 1.823763 1 C pz 48 1.823763 2 C pz 3131 3132 Vector 42 Occ=0.000000D+00 E= 1.327167D+00 Symmetry=e 3133 MO Center= -6.6D-15, 6.6D-15, 6.6D-03, r^2= 3.4D+00 3134 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3135 ----- ------------ --------------- ----- ------------ --------------- 3136 24 4.116185 1 C dyz 72 3.193859 3 H s 3137 87 -3.193859 4 H s 22 -3.084890 1 C dxz 3138 59 2.936646 2 C dyz 57 -1.094286 2 C dxz 3139 9 -1.008922 1 C py 8 0.930588 1 C px 3140 77 0.913204 3 H px 92 0.913204 4 H px 3141 3142 Vector 43 Occ=0.000000D+00 E= 1.327167D+00 Symmetry=e 3143 MO Center= -1.4D-15, -3.0D-15, -6.6D-03, r^2= 3.4D+00 3144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3145 ----- ------------ --------------- ----- ------------ --------------- 3146 57 4.116185 2 C dxz 102 3.193859 5 H s 3147 117 -3.193859 6 H s 59 3.084890 2 C dyz 3148 22 2.936646 1 C dxz 24 1.094286 1 C dyz 3149 43 1.008922 2 C px 44 0.930588 2 C py 3150 108 0.913204 5 H py 123 0.913204 6 H py 3151 3152 Vector 44 Occ=0.000000D+00 E= 1.415351D+00 Symmetry=e 3153 MO Center= -2.3D-14, -1.4D-14, 7.2D-01, r^2= 3.9D+00 3154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3155 ----- ------------ --------------- ----- ------------ --------------- 3156 102 4.046572 5 H s 117 -4.046572 6 H s 3157 44 2.851350 2 C py 43 2.778204 2 C px 3158 57 2.644489 2 C dxz 59 2.604248 2 C dyz 3159 72 2.003682 3 H s 87 -2.003682 4 H s 3160 47 1.816388 2 C py 46 1.744427 2 C px 3161 3162 Vector 45 Occ=0.000000D+00 E= 1.415351D+00 Symmetry=e 3163 MO Center= 5.7D-15, 2.1D-15, -7.2D-01, r^2= 3.9D+00 3164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3165 ----- ------------ --------------- ----- ------------ --------------- 3166 72 4.046572 3 H s 87 -4.046572 4 H s 3167 8 2.851350 1 C px 9 -2.778204 1 C py 3168 24 2.644489 1 C dyz 22 -2.604248 1 C dxz 3169 102 -2.003682 5 H s 117 2.003682 6 H s 3170 11 1.816388 1 C px 12 -1.744427 1 C py 3171 3172 Vector 46 Occ=0.000000D+00 E= 1.428041D+00 Symmetry=a2 3173 MO Center= 2.6D-16, -1.2D-15, -1.1D-15, r^2= 3.2D+00 3174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3175 ----- ------------ --------------- ----- ------------ --------------- 3176 20 1.372118 1 C dxx 23 -1.372118 1 C dyy 3177 55 -1.372118 2 C dxx 58 1.372118 2 C dyy 3178 77 0.684247 3 H px 78 0.684247 3 H py 3179 92 -0.684247 4 H px 93 -0.684247 4 H py 3180 107 -0.684247 5 H px 108 0.684247 5 H py 3181 3182 Vector 47 Occ=0.000000D+00 E= 1.440297D+00 Symmetry=a1 3183 MO Center= 3.5D-15, 9.1D-16, 2.5D-14, r^2= 3.9D+00 3184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3185 ----- ------------ --------------- ----- ------------ --------------- 3186 25 2.045074 1 C dzz 60 2.045074 2 C dzz 3187 10 -1.270163 1 C pz 45 1.270163 2 C pz 3188 77 -0.695291 3 H px 78 0.695291 3 H py 3189 92 0.695291 4 H px 93 -0.695291 4 H py 3190 107 -0.695291 5 H px 108 -0.695291 5 H py 3191 3192 Vector 48 Occ=0.000000D+00 E= 1.549464D+00 Symmetry=b2 3193 MO Center= -2.1D-15, -8.8D-15, 6.6D-15, r^2= 4.2D+00 3194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3195 ----- ------------ --------------- ----- ------------ --------------- 3196 13 2.028108 1 C pz 48 2.028108 2 C pz 3197 4 1.850572 1 C s 39 -1.850572 2 C s 3198 72 -1.617048 3 H s 87 -1.617048 4 H s 3199 102 1.617048 5 H s 117 1.617048 6 H s 3200 21 -1.038178 1 C dxy 56 -1.038178 2 C dxy 3201 3202 Vector 49 Occ=0.000000D+00 E= 1.624136D+00 Symmetry=a1 3203 MO Center= -1.1D-14, -8.6D-15, 2.5D-15, r^2= 3.9D+00 3204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3205 ----- ------------ --------------- ----- ------------ --------------- 3206 4 2.904642 1 C s 39 2.904642 2 C s 3207 21 -1.561166 1 C dxy 56 1.561166 2 C dxy 3208 25 -0.899095 1 C dzz 60 -0.899095 2 C dzz 3209 2 0.885890 1 C s 37 0.885890 2 C s 3210 73 -0.850607 3 H s 88 -0.850607 4 H s 3211 3212 Vector 50 Occ=0.000000D+00 E= 1.659138D+00 Symmetry=b2 3213 MO Center= 8.1D-16, 1.0D-15, 3.1D-16, r^2= 3.6D+00 3214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3215 ----- ------------ --------------- ----- ------------ --------------- 3216 4 2.537896 1 C s 39 -2.537896 2 C s 3217 20 -2.243852 1 C dxx 21 2.241582 1 C dxy 3218 23 -2.243852 1 C dyy 55 2.243852 2 C dxx 3219 56 2.241582 2 C dxy 58 2.243852 2 C dyy 3220 10 1.865173 1 C pz 45 1.865173 2 C pz 3221 3222 Vector 51 Occ=0.000000D+00 E= 1.907122D+00 Symmetry=e 3223 MO Center= 9.1D-16, 1.3D-15, -7.8D-02, r^2= 2.8D+00 3224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3225 ----- ------------ --------------- ----- ------------ --------------- 3226 9 2.658846 1 C py 102 2.469445 5 H s 3227 117 -2.469445 6 H s 8 2.222666 1 C px 3228 44 1.805455 2 C py 72 -1.451200 3 H s 3229 87 1.451200 4 H s 46 1.227053 2 C px 3230 31 -1.219603 1 C fxzz 11 -1.175121 1 C px 3231 3232 Vector 52 Occ=0.000000D+00 E= 1.907122D+00 Symmetry=e 3233 MO Center= 4.7D-15, 5.5D-15, 7.8D-02, r^2= 2.8D+00 3234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3235 ----- ------------ --------------- ----- ------------ --------------- 3236 43 2.658846 2 C px 72 2.469445 3 H s 3237 87 -2.469445 4 H s 44 -2.222666 2 C py 3238 8 1.805455 1 C px 102 1.451200 5 H s 3239 117 -1.451200 6 H s 12 -1.227053 1 C py 3240 69 1.219603 2 C fyzz 47 1.175121 2 C py 3241 3242 Vector 53 Occ=0.000000D+00 E= 2.182800D+00 Symmetry=e 3243 MO Center= -1.1D-13, 4.0D-14, -3.0D-01, r^2= 2.7D+00 3244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3245 ----- ------------ --------------- ----- ------------ --------------- 3246 24 2.494460 1 C dyz 43 2.089231 2 C px 3247 59 2.031584 2 C dyz 44 -1.872764 2 C py 3248 72 -1.613009 3 H s 87 1.613009 4 H s 3249 22 -1.460686 1 C dxz 12 1.452517 1 C py 3250 11 -1.251598 1 C px 8 1.152413 1 C px 3251 3252 Vector 54 Occ=0.000000D+00 E= 2.182800D+00 Symmetry=e 3253 MO Center= 6.0D-14, 1.7D-13, 3.0D-01, r^2= 2.7D+00 3254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3255 ----- ------------ --------------- ----- ------------ --------------- 3256 57 2.494460 2 C dxz 9 2.089231 1 C py 3257 22 2.031584 1 C dxz 8 1.872764 1 C px 3258 102 -1.613009 5 H s 117 1.613009 6 H s 3259 59 1.460686 2 C dyz 46 -1.452517 2 C px 3260 47 -1.251598 2 C py 44 1.152413 2 C py 3261 3262 Vector 55 Occ=0.000000D+00 E= 2.194099D+00 Symmetry=a1 3263 MO Center= 4.5D-14, -2.2D-13, -1.5D-14, r^2= 3.3D+00 3264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3265 ----- ------------ --------------- ----- ------------ --------------- 3266 72 2.941931 3 H s 87 2.941931 4 H s 3267 102 2.941931 5 H s 117 2.941931 6 H s 3268 25 -1.591343 1 C dzz 60 -1.591343 2 C dzz 3269 71 -0.777918 3 H s 86 -0.777918 4 H s 3270 101 -0.777918 5 H s 116 -0.777918 6 H s 3271 3272 Vector 56 Occ=0.000000D+00 E= 2.583019D+00 Symmetry=e 3273 MO Center= 2.6D-14, 1.9D-14, 6.1D-01, r^2= 1.5D+00 3274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3275 ----- ------------ --------------- ----- ------------ --------------- 3276 102 4.224067 5 H s 117 -4.224067 6 H s 3277 44 4.065569 2 C py 43 3.918339 2 C px 3278 59 2.506703 2 C dyz 57 2.435624 2 C dxz 3279 9 1.202111 1 C py 107 1.125989 5 H px 3280 122 1.125989 6 H px 108 1.082630 5 H py 3281 3282 Vector 57 Occ=0.000000D+00 E= 2.583019D+00 Symmetry=e 3283 MO Center= 8.9D-16, 4.6D-15, -6.1D-01, r^2= 1.5D+00 3284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3285 ----- ------------ --------------- ----- ------------ --------------- 3286 72 4.224067 3 H s 87 -4.224067 4 H s 3287 8 4.065569 1 C px 9 -3.918339 1 C py 3288 22 -2.506703 1 C dxz 24 2.435624 1 C dyz 3289 43 1.202111 2 C px 78 -1.125989 3 H py 3290 93 -1.125989 4 H py 77 1.082630 3 H px 3291 3292 Vector 58 Occ=0.000000D+00 E= 2.617402D+00 Symmetry=b2 3293 MO Center= 1.1D-13, 5.5D-14, 4.2D-15, r^2= 2.8D+00 3294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3295 ----- ------------ --------------- ----- ------------ --------------- 3296 4 5.185931 1 C s 39 -5.185931 2 C s 3297 72 4.155128 3 H s 87 4.155128 4 H s 3298 102 -4.155128 5 H s 117 -4.155128 6 H s 3299 20 -2.698035 1 C dxx 23 -2.698035 1 C dyy 3300 55 2.698035 2 C dxx 58 2.698035 2 C dyy 3301 3302 Vector 59 Occ=0.000000D+00 E= 2.731855D+00 Symmetry=b1 3303 MO Center= -3.5D-16, 1.9D-16, 2.0D-15, r^2= 1.9D+00 3304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3305 ----- ------------ --------------- ----- ------------ --------------- 3306 28 0.645670 1 C fxxz 33 -0.645670 1 C fyyz 3307 63 -0.645670 2 C fxxz 68 0.645670 2 C fyyz 3308 14 -0.370792 1 C dxx 17 0.370792 1 C dyy 3309 49 -0.370792 2 C dxx 52 0.370792 2 C dyy 3310 77 -0.156651 3 H px 78 -0.156651 3 H py 3311 3312 Vector 60 Occ=0.000000D+00 E= 2.746709D+00 Symmetry=e 3313 MO Center= -4.0D-15, -1.5D-14, 1.1D-02, r^2= 1.7D+00 3314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3315 ----- ------------ --------------- ----- ------------ --------------- 3316 43 1.471579 2 C px 69 -1.267268 2 C fyzz 3317 8 -1.130373 1 C px 44 1.037858 2 C py 3318 66 -0.991255 2 C fxzz 102 0.947441 5 H s 3319 117 -0.947441 6 H s 34 -0.925709 1 C fyzz 3320 57 -0.671254 2 C dxz 59 -0.655856 2 C dyz 3321 3322 Vector 61 Occ=0.000000D+00 E= 2.746709D+00 Symmetry=e 3323 MO Center= 5.3D-15, -7.3D-16, -1.1D-02, r^2= 1.7D+00 3324 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3325 ----- ------------ --------------- ----- ------------ --------------- 3326 9 1.471579 1 C py 31 1.267268 1 C fxzz 3327 44 -1.130373 2 C py 8 -1.037858 1 C px 3328 34 -0.991255 1 C fyzz 72 -0.947441 3 H s 3329 87 0.947441 4 H s 66 0.925709 2 C fxzz 3330 24 0.671254 1 C dyz 22 -0.655856 1 C dxz 3331 3332 Vector 62 Occ=0.000000D+00 E= 2.842121D+00 Symmetry=b2 3333 MO Center= 3.0D-15, -5.4D-17, 2.1D-14, r^2= 2.0D+00 3334 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3335 ----- ------------ --------------- ----- ------------ --------------- 3336 4 1.933086 1 C s 39 -1.933086 2 C s 3337 20 -1.446974 1 C dxx 23 -1.446974 1 C dyy 3338 55 1.446974 2 C dxx 58 1.446974 2 C dyy 3339 25 -1.407918 1 C dzz 60 1.407918 2 C dzz 3340 72 1.333621 3 H s 87 1.333621 4 H s 3341 3342 Vector 63 Occ=0.000000D+00 E= 2.871983D+00 Symmetry=a1 3343 MO Center= -8.9D-16, 5.0D-15, -8.4D-14, r^2= 1.7D+00 3344 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3345 ----- ------------ --------------- ----- ------------ --------------- 3346 72 1.244053 3 H s 87 1.244053 4 H s 3347 102 1.244053 5 H s 117 1.244053 6 H s 3348 10 1.235638 1 C pz 45 -1.235638 2 C pz 3349 25 -1.199899 1 C dzz 60 -1.199899 2 C dzz 3350 19 0.718542 1 C dzz 54 0.718542 2 C dzz 3351 3352 Vector 64 Occ=0.000000D+00 E= 2.934285D+00 Symmetry=b1 3353 MO Center= 5.7D-16, 1.7D-16, 9.3D-16, r^2= 1.3D+00 3354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3355 ----- ------------ --------------- ----- ------------ --------------- 3356 28 1.253326 1 C fxxz 33 -1.253326 1 C fyyz 3357 63 -1.253326 2 C fxxz 68 1.253326 2 C fyyz 3358 20 -0.695464 1 C dxx 23 0.695464 1 C dyy 3359 55 -0.695464 2 C dxx 58 0.695464 2 C dyy 3360 14 0.445667 1 C dxx 17 -0.445667 1 C dyy 3361 3362 Vector 65 Occ=0.000000D+00 E= 2.945996D+00 Symmetry=b2 3363 MO Center= 4.3D-15, 6.2D-16, 1.2D-13, r^2= 2.1D+00 3364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3365 ----- ------------ --------------- ----- ------------ --------------- 3366 25 1.843018 1 C dzz 60 -1.843018 2 C dzz 3367 21 1.772422 1 C dxy 56 1.772422 2 C dxy 3368 10 1.569074 1 C pz 45 1.569074 2 C pz 3369 30 -1.552519 1 C fxyz 65 1.552519 2 C fxyz 3370 13 1.394777 1 C pz 48 1.394777 2 C pz 3371 3372 Vector 66 Occ=0.000000D+00 E= 2.946720D+00 Symmetry=a2 3373 MO Center= 1.3D-15, 4.9D-16, -3.3D-15, r^2= 2.1D+00 3374 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3375 ----- ------------ --------------- ----- ------------ --------------- 3376 28 0.611147 1 C fxxz 33 -0.611147 1 C fyyz 3377 63 0.611147 2 C fxxz 68 -0.611147 2 C fyyz 3378 20 0.487779 1 C dxx 23 -0.487779 1 C dyy 3379 55 -0.487779 2 C dxx 58 0.487779 2 C dyy 3380 14 -0.404432 1 C dxx 17 0.404432 1 C dyy 3381 3382 Vector 67 Occ=0.000000D+00 E= 3.002181D+00 Symmetry=e 3383 MO Center= -5.3D-16, 4.8D-16, -1.6D-01, r^2= 1.9D+00 3384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3385 ----- ------------ --------------- ----- ------------ --------------- 3386 102 1.574180 5 H s 117 -1.574180 6 H s 3387 29 1.272593 1 C fxyy 44 1.229820 2 C py 3388 43 1.188382 2 C px 72 1.089820 3 H s 3389 87 -1.089820 4 H s 64 1.011097 2 C fxyy 3390 59 0.942917 2 C dyz 27 0.926727 1 C fxxy 3391 3392 Vector 68 Occ=0.000000D+00 E= 3.002181D+00 Symmetry=e 3393 MO Center= 6.0D-16, -1.4D-16, 1.6D-01, r^2= 1.9D+00 3394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3395 ----- ------------ --------------- ----- ------------ --------------- 3396 72 1.574180 3 H s 87 -1.574180 4 H s 3397 62 -1.272593 2 C fxxy 8 1.229820 1 C px 3398 9 -1.188382 1 C py 102 -1.089820 5 H s 3399 117 1.089820 6 H s 27 -1.011097 1 C fxxy 3400 22 -0.942917 1 C dxz 64 0.926727 2 C fxyy 3401 3402 Vector 69 Occ=0.000000D+00 E= 3.059760D+00 Symmetry=a1 3403 MO Center= -7.5D-15, 1.5D-15, -3.7D-14, r^2= 1.7D+00 3404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3405 ----- ------------ --------------- ----- ------------ --------------- 3406 72 3.197732 3 H s 87 3.197732 4 H s 3407 102 3.197732 5 H s 117 3.197732 6 H s 3408 10 2.271218 1 C pz 45 -2.271218 2 C pz 3409 20 -2.231982 1 C dxx 23 -2.231982 1 C dyy 3410 55 -2.231982 2 C dxx 58 -2.231982 2 C dyy 3411 3412 Vector 70 Occ=0.000000D+00 E= 3.106877D+00 Symmetry=e 3413 MO Center= 1.1D-16, 1.4D-15, 1.5D-01, r^2= 1.9D+00 3414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3415 ----- ------------ --------------- ----- ------------ --------------- 3416 57 2.385965 2 C dxz 22 2.115517 1 C dxz 3417 59 1.420177 2 C dyz 62 1.126292 2 C fxxy 3418 27 0.959231 1 C fxxy 24 -0.894141 1 C dyz 3419 64 0.836658 2 C fxyy 51 -0.764338 2 C dxz 3420 53 -0.710206 2 C dyz 16 -0.617217 1 C dxz 3421 3422 Vector 71 Occ=0.000000D+00 E= 3.106877D+00 Symmetry=e 3423 MO Center= 3.8D-15, -5.8D-17, -1.5D-01, r^2= 1.9D+00 3424 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3425 ----- ------------ --------------- ----- ------------ --------------- 3426 24 2.385965 1 C dyz 59 2.115517 2 C dyz 3427 22 -1.420177 1 C dxz 29 1.126292 1 C fxyy 3428 64 0.959231 2 C fxyy 57 0.894141 2 C dxz 3429 27 -0.836658 1 C fxxy 18 -0.764338 1 C dyz 3430 16 0.710206 1 C dxz 53 -0.617217 2 C dyz 3431 3432 Vector 72 Occ=0.000000D+00 E= 3.165185D+00 Symmetry=a1 3433 MO Center= -2.2D-15, -2.7D-15, -4.4D-12, r^2= 1.5D+00 3434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3435 ----- ------------ --------------- ----- ------------ --------------- 3436 21 2.599349 1 C dxy 56 -2.599349 2 C dxy 3437 72 1.574384 3 H s 87 1.574384 4 H s 3438 102 1.574384 5 H s 117 1.574384 6 H s 3439 30 -1.107852 1 C fxyz 65 -1.107852 2 C fxyz 3440 28 1.094960 1 C fxxz 33 1.094960 1 C fyyz 3441 3442 Vector 73 Occ=0.000000D+00 E= 3.183617D+00 Symmetry=b2 3443 MO Center= 2.8D-15, -1.6D-15, 4.3D-12, r^2= 2.8D+00 3444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3445 ----- ------------ --------------- ----- ------------ --------------- 3446 25 2.308181 1 C dzz 60 -2.308181 2 C dzz 3447 72 -2.115091 3 H s 87 -2.115091 4 H s 3448 102 2.115091 5 H s 117 2.115091 6 H s 3449 13 1.459157 1 C pz 48 1.459157 2 C pz 3450 4 1.436597 1 C s 39 -1.436597 2 C s 3451 3452 Vector 74 Occ=0.000000D+00 E= 3.281105D+00 Symmetry=e 3453 MO Center= -1.5D-14, -6.8D-14, 5.3D-02, r^2= 2.6D+00 3454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3455 ----- ------------ --------------- ----- ------------ --------------- 3456 102 -1.546097 5 H s 117 1.546097 6 H s 3457 22 1.512500 1 C dxz 43 -1.501045 2 C px 3458 57 -1.430040 2 C dxz 62 -1.345879 2 C fxxy 3459 8 -1.274143 1 C px 47 -1.243488 2 C py 3460 72 -1.215210 3 H s 87 1.215210 4 H s 3461 3462 Vector 75 Occ=0.000000D+00 E= 3.281105D+00 Symmetry=e 3463 MO Center= 2.4D-16, 5.6D-15, -5.3D-02, r^2= 2.6D+00 3464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3465 ----- ------------ --------------- ----- ------------ --------------- 3466 72 -1.546097 3 H s 87 1.546097 4 H s 3467 59 1.512500 2 C dyz 9 1.501045 1 C py 3468 24 -1.430040 1 C dyz 29 -1.345879 1 C fxyy 3469 44 1.274143 2 C py 11 -1.243488 1 C px 3470 102 1.215210 5 H s 117 -1.215210 6 H s 3471 3472 Vector 76 Occ=0.000000D+00 E= 3.298319D+00 Symmetry=a2 3473 MO Center= -2.2D-17, 2.6D-15, -1.1D-15, r^2= 1.9D+00 3474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3475 ----- ------------ --------------- ----- ------------ --------------- 3476 20 0.900515 1 C dxx 23 -0.900515 1 C dyy 3477 55 -0.900515 2 C dxx 58 0.900515 2 C dyy 3478 28 -0.846675 1 C fxxz 33 0.846675 1 C fyyz 3479 63 -0.846675 2 C fxxz 68 0.846675 2 C fyyz 3480 14 -0.495303 1 C dxx 17 0.495303 1 C dyy 3481 3482 Vector 77 Occ=0.000000D+00 E= 3.362092D+00 Symmetry=e 3483 MO Center= -6.5D-15, 1.1D-14, -9.5D-03, r^2= 2.5D+00 3484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3485 ----- ------------ --------------- ----- ------------ --------------- 3486 24 3.143246 1 C dyz 59 2.463064 2 C dyz 3487 22 -1.976630 1 C dxz 72 1.899995 3 H s 3488 87 -1.899995 4 H s 9 -1.710723 1 C py 3489 29 1.442742 1 C fxyy 66 1.296752 2 C fxzz 3490 8 1.222517 1 C px 44 1.197289 2 C py 3491 3492 Vector 78 Occ=0.000000D+00 E= 3.362092D+00 Symmetry=e 3493 MO Center= -1.1D-15, -2.2D-15, 9.5D-03, r^2= 2.5D+00 3494 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3495 ----- ------------ --------------- ----- ------------ --------------- 3496 57 3.143246 2 C dxz 22 2.463064 1 C dxz 3497 59 1.976630 2 C dyz 102 1.899995 5 H s 3498 117 -1.899995 6 H s 43 1.710723 2 C px 3499 62 1.442742 2 C fxxy 34 1.296752 1 C fyzz 3500 44 1.222517 2 C py 8 -1.197289 1 C px 3501 3502 Vector 79 Occ=0.000000D+00 E= 3.464794D+00 Symmetry=b1 3503 MO Center= 1.0D-15, -3.8D-17, 7.1D-16, r^2= 2.9D+00 3504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3505 ----- ------------ --------------- ----- ------------ --------------- 3506 82 0.494936 3 H dxz 84 0.494936 3 H dyz 3507 97 -0.494936 4 H dxz 99 -0.494936 4 H dyz 3508 112 -0.494936 5 H dxz 114 0.494936 5 H dyz 3509 127 0.494936 6 H dxz 129 -0.494936 6 H dyz 3510 28 0.292801 1 C fxxz 33 -0.292801 1 C fyyz 3511 3512 Vector 80 Occ=0.000000D+00 E= 3.510006D+00 Symmetry=a1 3513 MO Center= 3.7D-15, -9.6D-16, 4.4D-15, r^2= 2.6D+00 3514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3515 ----- ------------ --------------- ----- ------------ --------------- 3516 30 2.824371 1 C fxyz 65 2.824371 2 C fxyz 3517 72 0.601162 3 H s 87 0.601162 4 H s 3518 102 0.601162 5 H s 117 0.601162 6 H s 3519 21 0.547129 1 C dxy 56 -0.547129 2 C dxy 3520 15 -0.524098 1 C dxy 50 0.524098 2 C dxy 3521 3522 Vector 81 Occ=0.000000D+00 E= 3.514956D+00 Symmetry=b2 3523 MO Center= -1.1D-14, 8.3D-15, -1.6D-15, r^2= 2.1D+00 3524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3525 ----- ------------ --------------- ----- ------------ --------------- 3526 4 5.045532 1 C s 39 -5.045532 2 C s 3527 20 -3.601975 1 C dxx 23 -3.601975 1 C dyy 3528 25 -3.602703 1 C dzz 55 3.601975 2 C dxx 3529 58 3.601975 2 C dyy 60 3.602703 2 C dzz 3530 72 3.368204 3 H s 87 3.368204 4 H s 3531 3532 Vector 82 Occ=0.000000D+00 E= 3.638777D+00 Symmetry=e 3533 MO Center= 2.4D-15, 1.9D-16, 4.0D-02, r^2= 2.5D+00 3534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3535 ----- ------------ --------------- ----- ------------ --------------- 3536 66 -1.158495 2 C fxzz 31 1.140503 1 C fxzz 3537 102 -0.856986 5 H s 117 0.856986 6 H s 3538 72 0.783960 3 H s 87 -0.783960 4 H s 3539 29 -0.677731 1 C fxyy 59 -0.670465 2 C dyz 3540 64 0.657134 2 C fxyy 24 0.651784 1 C dyz 3541 3542 Vector 83 Occ=0.000000D+00 E= 3.638777D+00 Symmetry=e 3543 MO Center= 8.7D-18, -1.1D-15, -4.0D-02, r^2= 2.5D+00 3544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3545 ----- ------------ --------------- ----- ------------ --------------- 3546 34 1.158495 1 C fyzz 69 -1.140503 2 C fyzz 3547 72 -0.856986 3 H s 87 0.856986 4 H s 3548 102 -0.783960 5 H s 117 0.783960 6 H s 3549 62 0.677731 2 C fxxy 22 0.670465 1 C dxz 3550 27 -0.657134 1 C fxxy 57 -0.651784 2 C dxz 3551 3552 Vector 84 Occ=0.000000D+00 E= 3.700499D+00 Symmetry=a2 3553 MO Center= -3.9D-16, 6.9D-16, -2.8D-16, r^2= 2.6D+00 3554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3555 ----- ------------ --------------- ----- ------------ --------------- 3556 28 0.887925 1 C fxxz 33 -0.887925 1 C fyyz 3557 63 0.887925 2 C fxxz 68 -0.887925 2 C fyyz 3558 77 -0.307520 3 H px 78 -0.307520 3 H py 3559 92 0.307520 4 H px 93 0.307520 4 H py 3560 107 0.307520 5 H px 108 -0.307520 5 H py 3561 3562 Vector 85 Occ=0.000000D+00 E= 3.800662D+00 Symmetry=a1 3563 MO Center= 4.5D-15, 4.1D-16, -1.5D-14, r^2= 2.8D+00 3564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3565 ----- ------------ --------------- ----- ------------ --------------- 3566 25 1.979212 1 C dzz 60 1.979212 2 C dzz 3567 10 -1.786126 1 C pz 45 1.786126 2 C pz 3568 72 -1.672888 3 H s 87 -1.672888 4 H s 3569 102 -1.672888 5 H s 117 -1.672888 6 H s 3570 21 -1.126066 1 C dxy 56 1.126066 2 C dxy 3571 3572 Vector 86 Occ=0.000000D+00 E= 3.875122D+00 Symmetry=e 3573 MO Center= -3.6D-14, 6.0D-14, 3.5D-01, r^2= 2.5D+00 3574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3575 ----- ------------ --------------- ----- ------------ --------------- 3576 43 2.467079 2 C px 44 -2.387250 2 C py 3577 61 -1.733008 2 C fxxx 67 1.583149 2 C fyyy 3578 62 1.559652 2 C fxxy 64 -1.326413 2 C fxyy 3579 69 1.008154 2 C fyzz 8 0.836789 1 C px 3580 27 -0.820508 1 C fxxy 66 -0.795576 2 C fxzz 3581 3582 Vector 87 Occ=0.000000D+00 E= 3.875122D+00 Symmetry=e 3583 MO Center= -7.3D-16, -2.1D-16, -3.5D-01, r^2= 2.5D+00 3584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3585 ----- ------------ --------------- ----- ------------ --------------- 3586 9 2.467079 1 C py 8 2.387250 1 C px 3587 32 -1.733008 1 C fyyy 26 -1.583149 1 C fxxx 3588 29 -1.559652 1 C fxyy 27 -1.326413 1 C fxxy 3589 31 -1.008154 1 C fxzz 44 0.836789 2 C py 3590 64 0.820508 2 C fxyy 34 -0.795576 1 C fyzz 3591 3592 Vector 88 Occ=0.000000D+00 E= 3.887842D+00 Symmetry=b2 3593 MO Center= 3.8D-14, -7.0D-14, 2.6D-15, r^2= 2.8D+00 3594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3595 ----- ------------ --------------- ----- ------------ --------------- 3596 10 1.709861 1 C pz 45 1.709861 2 C pz 3597 25 0.864476 1 C dzz 60 -0.864476 2 C dzz 3598 28 0.673240 1 C fxxz 33 0.673240 1 C fyyz 3599 63 0.673240 2 C fxxz 68 0.673240 2 C fyyz 3600 4 -0.592680 1 C s 39 0.592680 2 C s 3601 3602 Vector 89 Occ=0.000000D+00 E= 3.986142D+00 Symmetry=a1 3603 MO Center= 1.4D-15, 3.7D-16, 1.4D-15, r^2= 2.5D+00 3604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3605 ----- ------------ --------------- ----- ------------ --------------- 3606 10 2.033733 1 C pz 45 -2.033733 2 C pz 3607 4 1.585759 1 C s 39 1.585759 2 C s 3608 35 -1.435313 1 C fzzz 70 1.435313 2 C fzzz 3609 30 -1.063592 1 C fxyz 65 -1.063592 2 C fxyz 3610 25 -0.848480 1 C dzz 60 -0.848480 2 C dzz 3611 3612 Vector 90 Occ=0.000000D+00 E= 4.000263D+00 Symmetry=e 3613 MO Center= 3.3D-14, 1.2D-13, 1.4D-01, r^2= 3.0D+00 3614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3615 ----- ------------ --------------- ----- ------------ --------------- 3616 59 1.209103 2 C dyz 24 1.158865 1 C dyz 3617 69 -1.033215 2 C fyzz 34 0.934554 1 C fyzz 3618 8 0.915425 1 C px 9 0.788899 1 C py 3619 43 0.712626 2 C px 29 -0.668437 1 C fxyy 3620 32 -0.633934 1 C fyyy 111 -0.620686 5 H dxy 3621 3622 Vector 91 Occ=0.000000D+00 E= 4.000263D+00 Symmetry=e 3623 MO Center= -2.3D-14, 1.0D-14, -1.4D-01, r^2= 3.0D+00 3624 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3625 ----- ------------ --------------- ----- ------------ --------------- 3626 22 1.209103 1 C dxz 57 1.158865 2 C dxz 3627 31 1.033215 1 C fxzz 66 -0.934554 2 C fxzz 3628 44 0.915425 2 C py 43 -0.788899 2 C px 3629 9 0.712626 1 C py 62 -0.668437 2 C fxxy 3630 61 0.633934 2 C fxxx 81 -0.620686 3 H dxy 3631 3632 Vector 92 Occ=0.000000D+00 E= 4.048191D+00 Symmetry=b1 3633 MO Center= -1.6D-14, -3.2D-15, 7.2D-16, r^2= 3.3D+00 3634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3635 ----- ------------ --------------- ----- ------------ --------------- 3636 74 0.409795 3 H px 75 0.409795 3 H py 3637 89 -0.409795 4 H px 90 -0.409795 4 H py 3638 104 0.409795 5 H px 105 -0.409795 5 H py 3639 119 -0.409795 6 H px 120 0.409795 6 H py 3640 77 -0.383887 3 H px 78 -0.383887 3 H py 3641 3642 Vector 93 Occ=0.000000D+00 E= 4.095192D+00 Symmetry=e 3643 MO Center= 5.3D-16, -3.6D-15, -3.3D-01, r^2= 2.5D+00 3644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3645 ----- ------------ --------------- ----- ------------ --------------- 3646 8 4.163493 1 C px 9 3.867928 1 C py 3647 43 2.681365 2 C px 59 2.570780 2 C dyz 3648 27 -2.500673 1 C fxxy 44 -2.194519 2 C py 3649 32 -2.145131 1 C fyyy 34 -2.029897 1 C fyzz 3650 24 2.011525 1 C dyz 29 -1.881224 1 C fxyy 3651 3652 Vector 94 Occ=0.000000D+00 E= 4.095192D+00 Symmetry=e 3653 MO Center= 3.2D-14, -6.8D-15, 3.3D-01, r^2= 2.5D+00 3654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3655 ----- ------------ --------------- ----- ------------ --------------- 3656 44 -4.163493 2 C py 43 3.867928 2 C px 3657 9 -2.681365 1 C py 22 -2.570780 1 C dxz 3658 64 -2.500673 2 C fxyy 8 -2.194519 1 C px 3659 61 -2.145131 2 C fxxx 66 -2.029897 2 C fxzz 3660 57 -2.011525 2 C dxz 62 1.881224 2 C fxxy 3661 3662 Vector 95 Occ=0.000000D+00 E= 4.220672D+00 Symmetry=a1 3663 MO Center= 2.6D-15, 2.2D-16, -3.3D-11, r^2= 2.9D+00 3664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3665 ----- ------------ --------------- ----- ------------ --------------- 3666 25 0.839831 1 C dzz 60 0.839831 2 C dzz 3667 79 0.541705 3 H pz 94 0.541705 4 H pz 3668 109 -0.541705 5 H pz 124 -0.541705 6 H pz 3669 35 0.471751 1 C fzzz 70 -0.471751 2 C fzzz 3670 76 -0.409754 3 H pz 91 -0.409754 4 H pz 3671 3672 Vector 96 Occ=0.000000D+00 E= 4.233124D+00 Symmetry=b2 3673 MO Center= -4.0D-15, -1.4D-14, 3.3D-11, r^2= 3.1D+00 3674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3675 ----- ------------ --------------- ----- ------------ --------------- 3676 4 2.511875 1 C s 39 -2.511875 2 C s 3677 13 1.703326 1 C pz 48 1.703326 2 C pz 3678 21 -1.262496 1 C dxy 56 -1.262496 2 C dxy 3679 72 -1.084797 3 H s 87 -1.084797 4 H s 3680 102 1.084797 5 H s 117 1.084797 6 H s 3681 3682 Vector 97 Occ=0.000000D+00 E= 4.263954D+00 Symmetry=e 3683 MO Center= -1.6D-15, 1.8D-14, 1.4D-01, r^2= 2.9D+00 3684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3685 ----- ------------ --------------- ----- ------------ --------------- 3686 24 1.869640 1 C dyz 59 1.745202 2 C dyz 3687 69 1.286594 2 C fyzz 43 1.256400 2 C px 3688 8 1.232506 1 C px 34 -1.174757 1 C fyzz 3689 72 1.163124 3 H s 87 -1.163124 4 H s 3690 102 0.962263 5 H s 117 -0.962263 6 H s 3691 3692 Vector 98 Occ=0.000000D+00 E= 4.263954D+00 Symmetry=e 3693 MO Center= 1.6D-14, 4.7D-16, -1.4D-01, r^2= 2.9D+00 3694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3695 ----- ------------ --------------- ----- ------------ --------------- 3696 57 1.869640 2 C dxz 22 1.745202 1 C dxz 3697 31 -1.286594 1 C fxzz 9 1.256400 1 C py 3698 44 1.232506 2 C py 66 1.174757 2 C fxzz 3699 102 1.163124 5 H s 117 -1.163124 6 H s 3700 72 -0.962263 3 H s 87 0.962263 4 H s 3701 3702 Vector 99 Occ=0.000000D+00 E= 4.309756D+00 Symmetry=a2 3703 MO Center= -2.1D-15, -4.6D-16, 2.0D-16, r^2= 3.1D+00 3704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3705 ----- ------------ --------------- ----- ------------ --------------- 3706 20 0.582745 1 C dxx 23 -0.582745 1 C dyy 3707 55 -0.582745 2 C dxx 58 0.582745 2 C dyy 3708 28 0.501657 1 C fxxz 33 -0.501657 1 C fyyz 3709 63 0.501657 2 C fxxz 68 -0.501657 2 C fyyz 3710 82 0.498750 3 H dxz 84 0.498750 3 H dyz 3711 3712 Vector 100 Occ=0.000000D+00 E= 4.472774D+00 Symmetry=a1 3713 MO Center= -1.9D-15, 4.7D-15, 3.5D-16, r^2= 2.9D+00 3714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3715 ----- ------------ --------------- ----- ------------ --------------- 3716 10 4.317371 1 C pz 45 -4.317371 2 C pz 3717 4 2.575826 1 C s 39 2.575826 2 C s 3718 72 2.252821 3 H s 87 2.252821 4 H s 3719 102 2.252821 5 H s 117 2.252821 6 H s 3720 3 -2.115234 1 C s 38 -2.115234 2 C s 3721 3722 Vector 101 Occ=0.000000D+00 E= 4.503851D+00 Symmetry=b2 3723 MO Center= -1.9D-15, -4.4D-15, -3.7D-15, r^2= 2.7D+00 3724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3725 ----- ------------ --------------- ----- ------------ --------------- 3726 10 1.077971 1 C pz 45 1.077971 2 C pz 3727 3 0.829069 1 C s 38 -0.829069 2 C s 3728 21 0.721574 1 C dxy 56 0.721574 2 C dxy 3729 4 -0.698433 1 C s 39 0.698433 2 C s 3730 2 -0.682462 1 C s 37 0.682462 2 C s 3731 3732 Vector 102 Occ=0.000000D+00 E= 4.623299D+00 Symmetry=e 3733 MO Center= -3.2D-15, 3.5D-15, -6.0D-01, r^2= 2.2D+00 3734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3735 ----- ------------ --------------- ----- ------------ --------------- 3736 24 2.186195 1 C dyz 44 -2.002738 2 C py 3737 22 -1.929536 1 C dxz 43 1.851764 2 C px 3738 59 1.438655 2 C dyz 67 1.133592 2 C fyyy 3739 72 1.138911 3 H s 87 -1.138911 4 H s 3740 61 -1.072802 2 C fxxx 57 -1.006671 2 C dxz 3741 3742 Vector 103 Occ=0.000000D+00 E= 4.623299D+00 Symmetry=e 3743 MO Center= -2.9D-15, -2.3D-15, 6.0D-01, r^2= 2.2D+00 3744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3745 ----- ------------ --------------- ----- ------------ --------------- 3746 57 2.186195 2 C dxz 8 2.002738 1 C px 3747 59 1.929536 2 C dyz 9 1.851764 1 C py 3748 22 1.438655 1 C dxz 26 -1.133592 1 C fxxx 3749 102 1.138911 5 H s 117 -1.138911 6 H s 3750 32 -1.072802 1 C fyyy 24 1.006671 1 C dyz 3751 3752 Vector 104 Occ=0.000000D+00 E= 4.751050D+00 Symmetry=b2 3753 MO Center= -9.9D-14, -1.1D-13, 5.0D-15, r^2= 2.6D+00 3754 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3755 ----- ------------ --------------- ----- ------------ --------------- 3756 72 3.084463 3 H s 87 3.084463 4 H s 3757 102 -3.084463 5 H s 117 -3.084463 6 H s 3758 10 2.681571 1 C pz 45 2.681571 2 C pz 3759 30 -1.334091 1 C fxyz 65 1.334091 2 C fxyz 3760 21 1.103712 1 C dxy 56 1.103712 2 C dxy 3761 3762 Vector 105 Occ=0.000000D+00 E= 4.753400D+00 Symmetry=e 3763 MO Center= -9.5D-13, -3.2D-13, 6.5D-01, r^2= 2.5D+00 3764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3765 ----- ------------ --------------- ----- ------------ --------------- 3766 102 2.239375 5 H s 117 -2.239375 6 H s 3767 57 -2.022121 2 C dxz 8 -1.904649 1 C px 3768 22 -1.750193 1 C dxz 43 1.567296 2 C px 3769 72 -1.120594 3 H s 87 1.120594 4 H s 3770 9 -1.084609 1 C py 27 1.075662 1 C fxxy 3771 3772 Vector 106 Occ=0.000000D+00 E= 4.753400D+00 Symmetry=e 3773 MO Center= -2.9D-15, 4.6D-15, -6.5D-01, r^2= 2.5D+00 3774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3775 ----- ------------ --------------- ----- ------------ --------------- 3776 72 2.239375 3 H s 87 -2.239375 4 H s 3777 24 -2.022121 1 C dyz 44 1.904649 2 C py 3778 59 -1.750193 2 C dyz 9 -1.567296 1 C py 3779 102 1.120594 5 H s 117 -1.120594 6 H s 3780 43 -1.084609 2 C px 29 1.077805 1 C fxyy 3781 3782 Vector 107 Occ=0.000000D+00 E= 4.907914D+00 Symmetry=e 3783 MO Center= 2.1D-14, -3.6D-15, 3.8D-01, r^2= 2.6D+00 3784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3785 ----- ------------ --------------- ----- ------------ --------------- 3786 72 1.761463 3 H s 87 -1.761463 4 H s 3787 8 1.101102 1 C px 9 -1.104327 1 C py 3788 62 1.043286 2 C fxxy 64 -1.028019 2 C fxyy 3789 61 0.749700 2 C fxxx 67 -0.743648 2 C fyyy 3790 77 0.614728 3 H px 92 0.614728 4 H px 3791 3792 Vector 108 Occ=0.000000D+00 E= 4.907914D+00 Symmetry=e 3793 MO Center= -5.8D-15, -5.0D-15, -3.8D-01, r^2= 2.6D+00 3794 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3795 ----- ------------ --------------- ----- ------------ --------------- 3796 102 1.761463 5 H s 117 -1.761463 6 H s 3797 43 1.104327 2 C px 44 1.101102 2 C py 3798 29 -1.043286 1 C fxyy 27 -1.028019 1 C fxxy 3799 32 0.749700 1 C fyyy 26 0.743648 1 C fxxx 3800 108 0.614728 5 H py 123 0.614728 6 H py 3801 3802 Vector 109 Occ=0.000000D+00 E= 5.021621D+00 Symmetry=b1 3803 MO Center= -5.8D-15, -5.5D-15, -7.9D-16, r^2= 2.4D+00 3804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3805 ----- ------------ --------------- ----- ------------ --------------- 3806 28 1.157594 1 C fxxz 33 -1.157594 1 C fyyz 3807 63 -1.157594 2 C fxxz 68 1.157594 2 C fyyz 3808 14 -0.555042 1 C dxx 17 0.555042 1 C dyy 3809 49 -0.555042 2 C dxx 52 0.555042 2 C dyy 3810 80 -0.495025 3 H dxx 83 0.495025 3 H dyy 3811 3812 Vector 110 Occ=0.000000D+00 E= 5.079946D+00 Symmetry=a1 3813 MO Center= -1.5D-14, 8.6D-15, 1.7D-14, r^2= 3.0D+00 3814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3815 ----- ------------ --------------- ----- ------------ --------------- 3816 72 2.409129 3 H s 87 2.409129 4 H s 3817 102 2.409129 5 H s 117 2.409129 6 H s 3818 10 -1.457418 1 C pz 45 1.457418 2 C pz 3819 28 1.450127 1 C fxxz 33 1.450127 1 C fyyz 3820 63 -1.450127 2 C fxxz 68 -1.450127 2 C fyyz 3821 3822 Vector 111 Occ=0.000000D+00 E= 5.159156D+00 Symmetry=b2 3823 MO Center= 1.3D-12, 4.2D-13, -9.6D-14, r^2= 2.6D+00 3824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3825 ----- ------------ --------------- ----- ------------ --------------- 3826 72 2.808115 3 H s 87 2.808115 4 H s 3827 102 -2.808115 5 H s 117 -2.808115 6 H s 3828 21 1.799117 1 C dxy 56 1.799117 2 C dxy 3829 20 -1.640207 1 C dxx 23 -1.640207 1 C dyy 3830 55 1.640207 2 C dxx 58 1.640207 2 C dyy 3831 3832 Vector 112 Occ=0.000000D+00 E= 5.174688D+00 Symmetry=e 3833 MO Center= 1.5D-15, 1.8D-15, 5.4D-01, r^2= 2.5D+00 3834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3835 ----- ------------ --------------- ----- ------------ --------------- 3836 102 2.482523 5 H s 117 -2.482523 6 H s 3837 43 1.896494 2 C px 44 1.764736 2 C py 3838 29 1.217554 1 C fxyy 64 -1.122656 2 C fxyy 3839 109 -1.082111 5 H pz 124 1.082111 6 H pz 3840 27 1.042165 1 C fxxy 8 -0.927290 1 C px 3841 3842 Vector 113 Occ=0.000000D+00 E= 5.174688D+00 Symmetry=e 3843 MO Center= 3.3D-15, -2.8D-15, -5.4D-01, r^2= 2.5D+00 3844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3845 ----- ------------ --------------- ----- ------------ --------------- 3846 72 2.482523 3 H s 87 -2.482523 4 H s 3847 9 -1.896494 1 C py 8 1.764736 1 C px 3848 62 -1.217554 2 C fxxy 27 1.122656 1 C fxxy 3849 79 1.082111 3 H pz 94 -1.082111 4 H pz 3850 64 1.042165 2 C fxyy 29 -0.929531 1 C fxyy 3851 3852 Vector 114 Occ=0.000000D+00 E= 5.229973D+00 Symmetry=a1 3853 MO Center= -2.0D-15, -7.4D-16, -2.1D-14, r^2= 2.7D+00 3854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3855 ----- ------------ --------------- ----- ------------ --------------- 3856 30 1.314556 1 C fxyz 65 1.314556 2 C fxyz 3857 21 0.915482 1 C dxy 56 -0.915482 2 C dxy 3858 25 0.906807 1 C dzz 60 0.906807 2 C dzz 3859 35 -0.816853 1 C fzzz 70 0.816853 2 C fzzz 3860 81 0.689623 3 H dxy 96 0.689623 4 H dxy 3861 3862 Vector 115 Occ=0.000000D+00 E= 5.284398D+00 Symmetry=a2 3863 MO Center= -2.2D-15, -2.4D-15, -7.9D-16, r^2= 2.3D+00 3864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3865 ----- ------------ --------------- ----- ------------ --------------- 3866 28 1.851723 1 C fxxz 33 -1.851723 1 C fyyz 3867 63 1.851723 2 C fxxz 68 -1.851723 2 C fyyz 3868 80 -0.535537 3 H dxx 83 0.535537 3 H dyy 3869 95 -0.535537 4 H dxx 98 0.535537 4 H dyy 3870 110 0.535537 5 H dxx 113 -0.535537 5 H dyy 3871 3872 Vector 116 Occ=0.000000D+00 E= 5.551900D+00 Symmetry=b2 3873 MO Center= -1.6D-13, -5.0D-14, 2.0D-14, r^2= 2.8D+00 3874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3875 ----- ------------ --------------- ----- ------------ --------------- 3876 10 4.773048 1 C pz 45 4.773048 2 C pz 3877 72 3.742041 3 H s 87 3.742041 4 H s 3878 102 -3.742041 5 H s 117 -3.742041 6 H s 3879 4 3.146878 1 C s 39 -3.146878 2 C s 3880 3 -2.142636 1 C s 38 2.142636 2 C s 3881 3882 Vector 117 Occ=0.000000D+00 E= 5.598890D+00 Symmetry=a1 3883 MO Center= -2.6D-15, 9.5D-16, 4.0D-15, r^2= 2.6D+00 3884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3885 ----- ------------ --------------- ----- ------------ --------------- 3886 30 1.665151 1 C fxyz 65 1.665151 2 C fxyz 3887 72 1.338707 3 H s 87 1.338707 4 H s 3888 102 1.338707 5 H s 117 1.338707 6 H s 3889 3 -1.031577 1 C s 38 -1.031577 2 C s 3890 81 -0.924320 3 H dxy 96 -0.924320 4 H dxy 3891 3892 Vector 118 Occ=0.000000D+00 E= 5.885270D+00 Symmetry=e 3893 MO Center= -5.7D-15, -4.8D-15, 7.8D-01, r^2= 1.5D+00 3894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3895 ----- ------------ --------------- ----- ------------ --------------- 3896 43 6.906713 2 C px 44 6.905379 2 C py 3897 102 4.463778 5 H s 117 -4.463778 6 H s 3898 66 -4.074046 2 C fxzz 69 -4.037240 2 C fyzz 3899 57 3.247406 2 C dxz 59 3.237002 2 C dyz 3900 61 -1.390040 2 C fxxx 67 -1.385774 2 C fyyy 3901 3902 Vector 119 Occ=0.000000D+00 E= 5.885270D+00 Symmetry=e 3903 MO Center= 5.4D-15, -4.0D-16, -7.8D-01, r^2= 1.5D+00 3904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3905 ----- ------------ --------------- ----- ------------ --------------- 3906 8 6.905379 1 C px 9 -6.906713 1 C py 3907 72 4.463778 3 H s 87 -4.463778 4 H s 3908 34 4.074046 1 C fyzz 31 -4.037240 1 C fxzz 3909 22 -3.237002 1 C dxz 24 3.247406 1 C dyz 3910 26 -1.385774 1 C fxxx 32 1.390040 1 C fyyy 3911 3912 Vector 120 Occ=0.000000D+00 E= 6.201395D+00 Symmetry=b2 3913 MO Center= -2.0D-13, -6.3D-14, 3.6D-15, r^2= 2.3D+00 3914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3915 ----- ------------ --------------- ----- ------------ --------------- 3916 25 2.057308 1 C dzz 60 -2.057308 2 C dzz 3917 30 -2.011170 1 C fxyz 65 2.011170 2 C fxyz 3918 72 -1.595657 3 H s 87 -1.595657 4 H s 3919 102 1.595657 5 H s 117 1.595657 6 H s 3920 28 1.541435 1 C fxxz 33 1.541435 1 C fyyz 3921 3922 Vector 121 Occ=0.000000D+00 E= 6.218310D+00 Symmetry=e 3923 MO Center= -8.4D-15, 2.5D-14, -8.0D-01, r^2= 1.9D+00 3924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3925 ----- ------------ --------------- ----- ------------ --------------- 3926 9 -13.300221 1 C py 8 12.825390 1 C px 3927 72 7.914723 3 H s 87 -7.914723 4 H s 3928 22 -5.889785 1 C dxz 24 5.784254 1 C dyz 3929 44 -4.545267 2 C py 32 4.435298 1 C fyyy 3930 26 -4.264303 1 C fxxx 27 3.389015 1 C fxxy 3931 3932 Vector 122 Occ=0.000000D+00 E= 6.218310D+00 Symmetry=e 3933 MO Center= 5.8D-15, -1.1D-14, 8.0D-01, r^2= 1.9D+00 3934 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3935 ----- ------------ --------------- ----- ------------ --------------- 3936 43 13.300221 2 C px 44 12.825390 2 C py 3937 102 7.914723 5 H s 117 -7.914723 6 H s 3938 59 5.889785 2 C dyz 57 5.784254 2 C dxz 3939 8 4.545267 1 C px 61 -4.435298 2 C fxxx 3940 67 -4.264303 2 C fyyy 64 -3.389015 2 C fxyy 3941 3942 Vector 123 Occ=0.000000D+00 E= 6.693580D+00 Symmetry=e 3943 MO Center= -2.8D-15, -7.1D-15, 6.7D-01, r^2= 1.8D+00 3944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3945 ----- ------------ --------------- ----- ------------ --------------- 3946 44 5.859202 2 C py 43 5.533058 2 C px 3947 69 -3.875588 2 C fyzz 66 -3.567341 2 C fxzz 3948 62 -3.427555 2 C fxxy 64 -3.179808 2 C fxyy 3949 67 -2.781696 2 C fyyy 61 -2.716957 2 C fxxx 3950 9 -2.665527 1 C py 102 2.305233 5 H s 3951 3952 Vector 124 Occ=0.000000D+00 E= 6.693580D+00 Symmetry=e 3953 MO Center= -5.7D-15, 3.4D-15, -6.7D-01, r^2= 1.8D+00 3954 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3955 ----- ------------ --------------- ----- ------------ --------------- 3956 8 5.859202 1 C px 9 -5.533058 1 C py 3957 31 -3.875588 1 C fxzz 34 3.567341 1 C fyzz 3958 29 -3.427555 1 C fxyy 27 3.179808 1 C fxxy 3959 26 -2.781696 1 C fxxx 32 2.716957 1 C fyyy 3960 43 -2.665527 2 C px 72 2.305233 3 H s 3961 3962 Vector 125 Occ=0.000000D+00 E= 7.123413D+00 Symmetry=a1 3963 MO Center= 5.6D-15, 1.7D-15, 1.5D-14, r^2= 2.3D+00 3964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3965 ----- ------------ --------------- ----- ------------ --------------- 3966 10 7.453224 1 C pz 45 -7.453224 2 C pz 3967 28 -4.786161 1 C fxxz 33 -4.786161 1 C fyyz 3968 63 4.786161 2 C fxxz 68 4.786161 2 C fyyz 3969 72 3.243929 3 H s 87 3.243929 4 H s 3970 102 3.243929 5 H s 117 3.243929 6 H s 3971 3972 Vector 126 Occ=0.000000D+00 E= 7.813796D+00 Symmetry=b2 3973 MO Center= -2.3D-15, -1.5D-14, -1.3D-13, r^2= 2.0D+00 3974 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3975 ----- ------------ --------------- ----- ------------ --------------- 3976 10 18.504916 1 C pz 45 18.504916 2 C pz 3977 35 -6.150581 1 C fzzz 70 -6.150581 2 C fzzz 3978 28 -5.369406 1 C fxxz 33 -5.369406 1 C fyyz 3979 63 -5.369406 2 C fxxz 68 -5.369406 2 C fyyz 3980 25 5.019962 1 C dzz 60 -5.019962 2 C dzz 3981 3982 Vector 127 Occ=0.000000D+00 E= 8.045261D+00 Symmetry=a1 3983 MO Center= 2.1D-15, 1.1D-15, -3.3D-13, r^2= 1.3D+00 3984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3985 ----- ------------ --------------- ----- ------------ --------------- 3986 2 6.117691 1 C s 37 6.117691 2 C s 3987 4 2.689504 1 C s 39 2.689504 2 C s 3988 14 -2.596600 1 C dxx 17 -2.596600 1 C dyy 3989 19 -2.597719 1 C dzz 49 -2.596600 2 C dxx 3990 52 -2.596600 2 C dyy 54 -2.597719 2 C dzz 3991 3992 Vector 128 Occ=0.000000D+00 E= 8.299313D+00 Symmetry=b2 3993 MO Center= 2.1D-15, 6.4D-16, 3.5D-13, r^2= 1.3D+00 3994 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3995 ----- ------------ --------------- ----- ------------ --------------- 3996 2 6.637238 1 C s 37 -6.637238 2 C s 3997 4 4.647922 1 C s 39 -4.647922 2 C s 3998 14 -2.731924 1 C dxx 17 -2.731924 1 C dyy 3999 49 2.731924 2 C dxx 52 2.731924 2 C dyy 4000 20 -2.674498 1 C dxx 23 -2.674498 1 C dyy 4001 4002 Vector 129 Occ=0.000000D+00 E= 1.778080D+01 Symmetry=b2 4003 MO Center= 3.8D-14, 4.7D-14, 1.5D-13, r^2= 2.3D+00 4004 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4005 ----- ------------ --------------- ----- ------------ --------------- 4006 2 15.493681 1 C s 37 -15.493681 2 C s 4007 1 7.729551 1 C s 36 -7.729551 2 C s 4008 72 -6.137551 3 H s 87 -6.137551 4 H s 4009 102 6.137551 5 H s 117 6.137551 6 H s 4010 4 6.037259 1 C s 39 -6.037259 2 C s 4011 4012 Vector 130 Occ=0.000000D+00 E= 1.818397D+01 Symmetry=a1 4013 MO Center= 3.6D-14, -5.8D-15, -1.5D-13, r^2= 2.6D+00 4014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4015 ----- ------------ --------------- ----- ------------ --------------- 4016 2 15.822010 1 C s 37 15.822010 2 C s 4017 10 -10.798490 1 C pz 45 10.798490 2 C pz 4018 72 -7.953953 3 H s 87 -7.953953 4 H s 4019 102 -7.953953 5 H s 117 -7.953953 6 H s 4020 1 7.831115 1 C s 36 7.831115 2 C s 4021 4022 4023------------------------------------------------------------ 4024EAF file 0: "./c2h4_dat.aoints.0" size=2621440 bytes 4025------------------------------------------------------------ 4026 write read awrite aread wait 4027 ----- ---- ------ ----- ---- 4028 calls: 8 9 0 34 34 4029 data(b): 4.19e+06 4.72e+06 0.00e+00 1.78e+07 4030 time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4031rate(mb/s): 0.00e+00 0.00e+00 4032------------------------------------------------------------ 4033 4034 4035 Parallel integral file used 199 records with 0 large values 4036 4037 4038 Task times cpu: 0.9s wall: 1.0s 4039 4040 4041 NWChem Input Module 4042 ------------------- 4043 4044 4045 xc_inp: hfexch multiplicative factor not found. 4046 4047 NWChem DFT Module 4048 ----------------- 4049 4050 4051 c2h4 test 4052 4053 4054 4055 4056 Summary of "ao basis" -> "ao basis" (cartesian) 4057 ------------------------------------------------------------------------------ 4058 Tag Description Shells Functions and Types 4059 ---------------- ------------------------------ ------ --------------------- 4060 C cc-pvtz 10 35 4s3p2d1f 4061 H cc-pvtz 6 15 3s2p1d 4062 4063 4064 Symmetry analysis of basis 4065 -------------------------- 4066 4067 a1 27 4068 a2 7 4069 b1 7 4070 b2 27 4071 e 62 4072 4073 Caching 1-el integrals 4074 4075 General Information 4076 ------------------- 4077 SCF calculation type: DFT 4078 Wavefunction type: spin polarized. 4079 No. of atoms : 6 4080 No. of electrons : 16 4081 Alpha electrons : 8 4082 Beta electrons : 8 4083 Charge : 0 4084 Spin multiplicity: 1 4085 Use of symmetry is: on ; symmetry adaption is: on 4086 Maximum number of iterations: 30 4087 AO basis - number of functions: 130 4088 number of shells: 44 4089 Convergence on energy requested: 1.00D-10 4090 Convergence on density requested: 1.00D-05 4091 Convergence on gradient requested: 5.00D-04 4092 4093 XC Information 4094 -------------- 4095 Hartree-Fock (Exact) Exchange 1.000 4096 4097 Convergence Information 4098 ----------------------- 4099 Convergence aids based upon iterative change in 4100 total energy or number of iterations. 4101 Levelshifting, if invoked, occurs when the 4102 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4103 DIIS, if invoked, will attempt to extrapolate 4104 using up to (NFOCK): 10 stored Fock matrices. 4105 4106 Damping( 0%) Levelshifting(0.5) DIIS 4107 --------------- ------------------- --------------- 4108 dE on: start ASAP start 4109 dE off: 2 iters 30 iters 30 iters 4110 4111 4112 Screening Tolerance Information 4113 ------------------------------- 4114 Density screening/tol_rho: 1.00D-13 4115 AO Gaussian exp screening on grid/accAOfunc: 23 4116 CD Gaussian exp screening on grid/accCDfunc: 20 4117 XC Gaussian exp screening on grid/accXCfunc: 20 4118 Schwarz screening/accCoul: 1.00D-11 4119 4120 movecs_read: failing reading from ./c2h4_dat.movecs 4121 Duplicating RHF/ROHF vectors for UHF 4122 4123 Loading old vectors from job with title : 4124 4125c2h4 test 4126 4127 4128 Symmetry analysis of molecular orbitals - initial alpha 4129 ------------------------------------------------------- 4130 4131 Numbering of irreducible representations: 4132 4133 1 a1 2 a2 3 b1 4 b2 5 e 4134 4135 Orbital symmetries: 4136 4137 1 a1 2 b2 3 a1 4 b2 5 a1 4138 6 e 7 e 8 a1 9 e 10 e 4139 11 b2 12 e 13 e 14 b2 15 a1 4140 16 e 17 e 18 b2 4141 4142 4143 Symmetry analysis of molecular orbitals - initial beta 4144 ------------------------------------------------------ 4145 4146 Numbering of irreducible representations: 4147 4148 1 a1 2 a2 3 b1 4 b2 5 e 4149 4150 Orbital symmetries: 4151 4152 1 a1 2 b2 3 a1 4 b2 5 a1 4153 6 e 7 e 8 a1 9 e 10 e 4154 11 b2 12 e 13 e 14 b2 15 a1 4155 16 e 17 e 18 b2 4156 4157 4158 4159 ---------------------------------------------- 4160 Quadratically convergent UKS 4161 4162 Convergence threshold : 5.000E-04 4163 Maximum no. of iterations : 30 4164 Integral*density screening: 1.000E-11 4165 ---------------------------------------------- 4166 4167 4168 Integral file = ./c2h4_dat.aoints.0 4169 Record size in doubles = 65536 No. of integs per rec = 43688 4170 Max. records in memory = 62 Max. records in file = 57358 4171 No. of bits per label = 8 No. of bits per value = 64 4172 4173 4174 #quartets = 1.221D+05 #integrals = 8.631D+06 #direct = 0.0% #cached =100.0% 4175 4176 4177File balance: exchanges= 2 moved= 7 time= 0.0 4178 4179 4180 iter energy gnorm gmax time 4181 ----- ------------------- --------- --------- -------- 4182 1 -77.4575892317 1.47D-04 4.55D-05 3.3 4183 4184 4185 Total DFT energy = -77.457589231734 4186 One electron energy = -163.762230553248 4187 Coulomb energy = 54.375603588331 4188 Exchange-Corr. energy = 0.000000000000 4189 Nuclear repulsion energy = 31.929037733183 4190 4191 Numeric. integr. density = 0.000000000000 4192 4193 Total iterative time = 0.3s 4194 4195 4196 4197 DFT Final Alpha Molecular Orbital Analysis 4198 ------------------------------------------ 4199 4200 Vector 1 Occ=1.000000D+00 E=-1.147892D+01 Symmetry=a1 4201 MO Center= -2.7D-18, 7.6D-19, 3.7D-16, r^2= 5.5D-01 4202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4203 ----- ------------ --------------- ----- ------------ --------------- 4204 1 0.691735 1 C s 36 0.691735 2 C s 4205 3 0.032369 1 C s 38 0.032369 2 C s 4206 4207 Vector 2 Occ=1.000000D+00 E=-1.147792D+01 Symmetry=b2 4208 MO Center= 7.2D-18, 6.6D-18, -4.4D-16, r^2= 5.5D-01 4209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4210 ----- ------------ --------------- ----- ------------ --------------- 4211 1 0.690662 1 C s 36 -0.690662 2 C s 4212 3 0.032028 1 C s 38 -0.032028 2 C s 4213 4214 Vector 3 Occ=1.000000D+00 E=-1.206274D+00 Symmetry=a1 4215 MO Center= 2.6D-18, -1.8D-18, -6.0D-17, r^2= 1.0D+00 4216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4217 ----- ------------ --------------- ----- ------------ --------------- 4218 2 0.363811 1 C s 37 0.363811 2 C s 4219 4 0.090621 1 C s 39 0.090621 2 C s 4220 3 0.087442 1 C s 38 0.087442 2 C s 4221 7 0.059852 1 C pz 42 -0.059852 2 C pz 4222 10 0.056762 1 C pz 45 -0.056762 2 C pz 4223 4224 Vector 4 Occ=1.000000D+00 E=-9.781692D-01 Symmetry=b2 4225 MO Center= 2.0D-17, -7.0D-18, -1.2D-16, r^2= 2.0D+00 4226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4227 ----- ------------ --------------- ----- ------------ --------------- 4228 2 0.318318 1 C s 37 -0.318318 2 C s 4229 4 0.111411 1 C s 39 -0.111411 2 C s 4230 10 -0.096974 1 C pz 45 -0.096974 2 C pz 4231 72 0.096308 3 H s 87 0.096308 4 H s 4232 102 -0.096308 5 H s 117 -0.096308 6 H s 4233 4234 Vector 5 Occ=1.000000D+00 E=-7.709863D-01 Symmetry=a1 4235 MO Center= 7.7D-18, -4.3D-18, -3.5D-16, r^2= 1.7D+00 4236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4237 ----- ------------ --------------- ----- ------------ --------------- 4238 10 0.280172 1 C pz 45 -0.280172 2 C pz 4239 7 0.236874 1 C pz 42 -0.236874 2 C pz 4240 72 -0.094358 3 H s 87 -0.094358 4 H s 4241 102 -0.094358 5 H s 117 -0.094358 6 H s 4242 13 0.083384 1 C pz 48 -0.083384 2 C pz 4243 4244 Vector 6 Occ=1.000000D+00 E=-7.595030D-01 Symmetry=e 4245 MO Center= 1.6D-15, 1.7D-15, 8.7D-01, r^2= 1.1D+00 4246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4247 ----- ------------ --------------- ----- ------------ --------------- 4248 43 0.224964 2 C px 44 0.218721 2 C py 4249 40 0.198152 2 C px 41 0.193651 2 C py 4250 102 -0.186471 5 H s 117 0.186471 6 H s 4251 101 -0.134223 5 H s 116 0.134223 6 H s 4252 46 0.095150 2 C px 47 0.093528 2 C py 4253 4254 Vector 7 Occ=1.000000D+00 E=-7.595030D-01 Symmetry=e 4255 MO Center= -1.0D-15, 6.8D-16, -8.7D-01, r^2= 1.1D+00 4256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4257 ----- ------------ --------------- ----- ------------ --------------- 4258 9 -0.224964 1 C py 8 0.218721 1 C px 4259 6 -0.198152 1 C py 5 0.193651 1 C px 4260 72 -0.186471 3 H s 87 0.186471 4 H s 4261 71 -0.134223 3 H s 86 0.134223 4 H s 4262 12 -0.095150 1 C py 11 0.093528 1 C px 4263 4264 Vector 8 Occ=1.000000D+00 E=-7.424039D-02 Symmetry=a1 4265 MO Center= -1.3D-14, 1.8D-15, -5.6D-16, r^2= 6.5D+00 4266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4267 ----- ------------ --------------- ----- ------------ --------------- 4268 4 1.409129 1 C s 39 1.409129 2 C s 4269 73 -1.031438 3 H s 88 -1.031438 4 H s 4270 103 -1.031438 5 H s 118 -1.031438 6 H s 4271 13 -0.530321 1 C pz 48 0.530321 2 C pz 4272 2 0.189974 1 C s 37 0.189974 2 C s 4273 4274 Vector 9 Occ=0.000000D+00 E=-8.471960D-02 Symmetry=e 4275 MO Center= 3.2D-16, -1.3D-16, 3.8D-01, r^2= 2.0D+00 4276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4277 ----- ------------ --------------- ----- ------------ --------------- 4278 47 -0.362751 2 C py 46 0.332585 2 C px 4279 44 -0.209749 2 C py 12 0.193853 1 C py 4280 41 -0.190527 2 C py 43 0.190823 2 C px 4281 40 0.170738 2 C px 11 0.128856 1 C px 4282 72 0.115423 3 H s 87 -0.115423 4 H s 4283 4284 Vector 10 Occ=0.000000D+00 E=-8.471960D-02 Symmetry=e 4285 MO Center= -1.3D-15, -2.3D-15, -3.8D-01, r^2= 2.0D+00 4286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4287 ----- ------------ --------------- ----- ------------ --------------- 4288 11 0.362751 1 C px 12 0.332585 1 C py 4289 8 0.209749 1 C px 46 -0.193853 2 C px 4290 5 0.190527 1 C px 9 0.190823 1 C py 4291 6 0.170738 1 C py 47 0.128856 2 C py 4292 102 0.115423 5 H s 117 -0.115423 6 H s 4293 4294 Vector 11 Occ=0.000000D+00 E= 9.425827D-02 Symmetry=b2 4295 MO Center= 1.3D-15, -4.2D-15, -2.4D-16, r^2= 7.4D+00 4296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4297 ----- ------------ --------------- ----- ------------ --------------- 4298 4 2.872136 1 C s 39 -2.872136 2 C s 4299 73 -1.149217 3 H s 88 -1.149217 4 H s 4300 103 1.149217 5 H s 118 1.149217 6 H s 4301 2 0.212704 1 C s 37 -0.212704 2 C s 4302 20 -0.202212 1 C dxx 23 -0.202212 1 C dyy 4303 4304 Vector 12 Occ=0.000000D+00 E= 1.411999D-01 Symmetry=e 4305 MO Center= 5.2D-15, -2.7D-15, -5.7D-02, r^2= 7.6D+00 4306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4307 ----- ------------ --------------- ----- ------------ --------------- 4308 73 1.588125 3 H s 88 -1.588125 4 H s 4309 103 -1.525531 5 H s 118 1.525531 6 H s 4310 11 1.069782 1 C px 46 -1.049229 2 C px 4311 12 -0.532490 1 C py 47 -0.489892 2 C py 4312 9 -0.230469 1 C py 44 -0.229724 2 C py 4313 4314 Vector 13 Occ=0.000000D+00 E= 1.411999D-01 Symmetry=e 4315 MO Center= 4.0D-15, 3.3D-15, 5.7D-02, r^2= 7.6D+00 4316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4317 ----- ------------ --------------- ----- ------------ --------------- 4318 103 1.588125 5 H s 118 -1.588125 6 H s 4319 73 1.525531 3 H s 88 -1.525531 4 H s 4320 47 1.069782 2 C py 12 -1.049229 1 C py 4321 46 0.532490 2 C px 11 0.489892 1 C px 4322 8 0.229724 1 C px 43 0.230469 2 C px 4323 4324 Vector 14 Occ=0.000000D+00 E= 2.366916D-01 Symmetry=b2 4325 MO Center= 1.1D-15, 6.9D-16, 8.8D-16, r^2= 5.0D+00 4326 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4327 ----- ------------ --------------- ----- ------------ --------------- 4328 13 3.138030 1 C pz 48 3.138030 2 C pz 4329 4 2.177239 1 C s 39 -2.177239 2 C s 4330 73 0.880779 3 H s 88 0.880779 4 H s 4331 103 -0.880779 5 H s 118 -0.880779 6 H s 4332 72 0.344527 3 H s 87 0.344527 4 H s 4333 4334 Vector 15 Occ=0.000000D+00 E= 2.700815D-01 Symmetry=a1 4335 MO Center= 3.0D-16, 2.4D-17, 1.0D-14, r^2= 5.3D+00 4336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4337 ----- ------------ --------------- ----- ------------ --------------- 4338 4 1.553826 1 C s 39 1.553826 2 C s 4339 13 0.997715 1 C pz 48 -0.997715 2 C pz 4340 10 -0.594757 1 C pz 45 0.594757 2 C pz 4341 20 -0.506103 1 C dxx 23 -0.506103 1 C dyy 4342 55 -0.506103 2 C dxx 58 -0.506103 2 C dyy 4343 4344 Vector 16 Occ=0.000000D+00 E= 3.742685D-01 Symmetry=e 4345 MO Center= 6.2D-15, 6.0D-15, 8.2D-02, r^2= 4.6D+00 4346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4347 ----- ------------ --------------- ----- ------------ --------------- 4348 46 0.928966 2 C px 44 0.887944 2 C py 4349 11 0.845056 1 C px 9 -0.805092 1 C py 4350 47 -0.670943 2 C py 43 -0.660473 2 C px 4351 73 0.651461 3 H s 88 -0.651461 4 H s 4352 103 0.567605 5 H s 118 -0.567605 6 H s 4353 4354 Vector 17 Occ=0.000000D+00 E= 3.742685D-01 Symmetry=e 4355 MO Center= -1.7D-15, -2.5D-15, -8.2D-02, r^2= 4.6D+00 4356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4357 ----- ------------ --------------- ----- ------------ --------------- 4358 12 -0.928966 1 C py 8 0.887944 1 C px 4359 47 -0.845056 2 C py 43 -0.805092 2 C px 4360 11 -0.670943 1 C px 9 0.660473 1 C py 4361 103 -0.651461 5 H s 118 0.651461 6 H s 4362 73 0.567605 3 H s 88 -0.567605 4 H s 4363 4364 Vector 18 Occ=0.000000D+00 E= 3.750842D-01 Symmetry=b2 4365 MO Center= 2.8D-15, 9.5D-16, 3.7D-16, r^2= 3.2D+00 4366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4367 ----- ------------ --------------- ----- ------------ --------------- 4368 4 5.857443 1 C s 39 -5.857443 2 C s 4369 13 1.096382 1 C pz 48 1.096382 2 C pz 4370 72 -1.064491 3 H s 87 -1.064491 4 H s 4371 102 1.064491 5 H s 117 1.064491 6 H s 4372 25 -0.692746 1 C dzz 60 0.692746 2 C dzz 4373 4374 Vector 19 Occ=0.000000D+00 E= 3.844136D-01 Symmetry=a1 4375 MO Center= 6.0D-15, 4.6D-15, -2.3D-14, r^2= 5.0D+00 4376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4377 ----- ------------ --------------- ----- ------------ --------------- 4378 4 5.018329 1 C s 39 5.018329 2 C s 4379 13 -1.113217 1 C pz 48 1.113217 2 C pz 4380 73 -1.093667 3 H s 88 -1.093667 4 H s 4381 103 -1.093667 5 H s 118 -1.093667 6 H s 4382 72 -1.063280 3 H s 87 -1.063280 4 H s 4383 4384 Vector 20 Occ=0.000000D+00 E= 4.115501D-01 Symmetry=e 4385 MO Center= 2.9D-15, -1.0D-15, -1.3D-01, r^2= 3.8D+00 4386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4387 ----- ------------ --------------- ----- ------------ --------------- 4388 11 2.430325 1 C px 12 -1.964169 1 C py 4389 72 1.773667 3 H s 87 -1.773667 4 H s 4390 46 -1.435411 2 C px 73 0.973704 3 H s 4391 88 -0.973704 4 H s 102 -0.623342 5 H s 4392 117 0.623342 6 H s 22 -0.520358 1 C dxz 4393 4394 Vector 21 Occ=0.000000D+00 E= 4.115501D-01 Symmetry=e 4395 MO Center= -3.5D-16, 5.0D-16, 1.3D-01, r^2= 3.8D+00 4396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4397 ----- ------------ --------------- ----- ------------ --------------- 4398 47 2.430325 2 C py 46 1.964169 2 C px 4399 102 1.773667 5 H s 117 -1.773667 6 H s 4400 12 -1.435411 1 C py 103 0.973704 5 H s 4401 118 -0.973704 6 H s 72 0.623342 3 H s 4402 87 -0.623342 4 H s 59 0.520358 2 C dyz 4403 4404 Vector 22 Occ=0.000000D+00 E= 4.873061D-01 Symmetry=b2 4405 MO Center= 4.1D-15, 1.1D-14, -1.4D-13, r^2= 6.2D+00 4406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4407 ----- ------------ --------------- ----- ------------ --------------- 4408 4 10.286064 1 C s 39 -10.286064 2 C s 4409 13 1.545156 1 C pz 48 1.545156 2 C pz 4410 73 -1.383855 3 H s 88 -1.383855 4 H s 4411 103 1.383855 5 H s 118 1.383855 6 H s 4412 20 -1.044848 1 C dxx 23 -1.044848 1 C dyy 4413 4414 Vector 23 Occ=0.000000D+00 E= 4.981959D-01 Symmetry=a1 4415 MO Center= -1.6D-15, 1.1D-15, 7.6D-14, r^2= 6.2D+00 4416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4417 ----- ------------ --------------- ----- ------------ --------------- 4418 4 4.817699 1 C s 39 4.817699 2 C s 4419 73 -1.690088 3 H s 88 -1.690088 4 H s 4420 103 -1.690088 5 H s 118 -1.690088 6 H s 4421 13 -1.247288 1 C pz 48 1.247288 2 C pz 4422 21 -0.730314 1 C dxy 56 0.730314 2 C dxy 4423 4424 Vector 24 Occ=0.000000D+00 E= 5.372604D-01 Symmetry=e 4425 MO Center= -1.5D-14, 8.2D-15, -1.1D+00, r^2= 4.4D+00 4426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4427 ----- ------------ --------------- ----- ------------ --------------- 4428 73 2.920548 3 H s 88 -2.920548 4 H s 4429 11 2.879339 1 C px 12 -2.787069 1 C py 4430 24 0.915356 1 C dyz 22 -0.888488 1 C dxz 4431 46 -0.870311 2 C px 72 0.729491 3 H s 4432 87 -0.729491 4 H s 47 0.484355 2 C py 4433 4434 Vector 25 Occ=0.000000D+00 E= 5.372604D-01 Symmetry=e 4435 MO Center= -2.5D-15, -5.0D-15, 1.1D+00, r^2= 4.4D+00 4436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4437 ----- ------------ --------------- ----- ------------ --------------- 4438 103 2.920548 5 H s 118 -2.920548 6 H s 4439 47 2.879339 2 C py 46 2.787069 2 C px 4440 57 0.915356 2 C dxz 59 0.888488 2 C dyz 4441 12 -0.870311 1 C py 102 0.729491 5 H s 4442 117 -0.729491 6 H s 11 -0.484355 1 C px 4443 4444 Vector 26 Occ=0.000000D+00 E= 5.499882D-01 Symmetry=b1 4445 MO Center= 1.9D-16, -4.8D-17, 1.8D-16, r^2= 2.4D+00 4446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4447 ----- ------------ --------------- ----- ------------ --------------- 4448 20 0.401791 1 C dxx 23 -0.401791 1 C dyy 4449 55 0.401791 2 C dxx 58 -0.401791 2 C dyy 4450 77 -0.124219 3 H px 78 -0.124219 3 H py 4451 92 0.124219 4 H px 93 0.124219 4 H py 4452 107 -0.124219 5 H px 108 0.124219 5 H py 4453 4454 Vector 27 Occ=0.000000D+00 E= 5.671666D-01 Symmetry=b2 4455 MO Center= 2.0D-15, -8.3D-15, 1.2D-14, r^2= 4.5D+00 4456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4457 ----- ------------ --------------- ----- ------------ --------------- 4458 4 7.270652 1 C s 39 -7.270652 2 C s 4459 13 4.817698 1 C pz 48 4.817698 2 C pz 4460 73 1.117857 3 H s 88 1.117857 4 H s 4461 103 -1.117857 5 H s 118 -1.117857 6 H s 4462 72 -0.538234 3 H s 87 -0.538234 4 H s 4463 4464 Vector 28 Occ=0.000000D+00 E= 7.012679D-01 Symmetry=a2 4465 MO Center= 1.1D-17, 1.8D-16, 1.2D-16, r^2= 3.2D+00 4466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4467 ----- ------------ --------------- ----- ------------ --------------- 4468 77 0.300570 3 H px 78 0.300570 3 H py 4469 92 -0.300570 4 H px 93 -0.300570 4 H py 4470 107 -0.300570 5 H px 108 0.300570 5 H py 4471 122 0.300570 6 H px 123 -0.300570 6 H py 4472 20 -0.195986 1 C dxx 23 0.195986 1 C dyy 4473 4474 Vector 29 Occ=0.000000D+00 E= 8.910772D-01 Symmetry=b2 4475 MO Center= 7.1D-16, -3.4D-15, 4.6D-16, r^2= 3.4D+00 4476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4477 ----- ------------ --------------- ----- ------------ --------------- 4478 4 4.619459 1 C s 39 -4.619459 2 C s 4479 72 -1.264344 3 H s 87 -1.264344 4 H s 4480 102 1.264344 5 H s 117 1.264344 6 H s 4481 21 -1.223747 1 C dxy 56 -1.223747 2 C dxy 4482 20 -0.531063 1 C dxx 23 -0.531063 1 C dyy 4483 4484 Vector 30 Occ=0.000000D+00 E= 9.440111D-01 Symmetry=e 4485 MO Center= -1.8D-15, -6.0D-16, -2.8D-01, r^2= 3.4D+00 4486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4487 ----- ------------ --------------- ----- ------------ --------------- 4488 46 2.235310 2 C px 102 1.928131 5 H s 4489 117 -1.928131 6 H s 11 -1.671276 1 C px 4490 47 1.501184 2 C py 59 0.989219 2 C dyz 4491 24 -0.964770 1 C dyz 72 -0.746918 3 H s 4492 87 0.746918 4 H s 103 0.608777 5 H s 4493 4494 Vector 31 Occ=0.000000D+00 E= 9.440111D-01 Symmetry=e 4495 MO Center= 1.3D-15, -3.5D-15, 2.8D-01, r^2= 3.4D+00 4496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4497 ----- ------------ --------------- ----- ------------ --------------- 4498 12 2.235310 1 C py 72 -1.928131 3 H s 4499 87 1.928131 4 H s 47 -1.671276 2 C py 4500 11 -1.501184 1 C px 22 0.989219 1 C dxz 4501 57 -0.964770 2 C dxz 102 -0.746918 5 H s 4502 117 0.746918 6 H s 73 -0.608777 3 H s 4503 4504 Vector 32 Occ=0.000000D+00 E= 9.986188D-01 Symmetry=a1 4505 MO Center= -3.8D-15, -2.4D-15, 2.5D-15, r^2= 3.8D+00 4506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4507 ----- ------------ --------------- ----- ------------ --------------- 4508 4 2.628153 1 C s 39 2.628153 2 C s 4509 20 -1.453153 1 C dxx 23 -1.453153 1 C dyy 4510 55 -1.453153 2 C dxx 58 -1.453153 2 C dyy 4511 13 1.136612 1 C pz 48 -1.136612 2 C pz 4512 3 -0.779327 1 C s 38 -0.779327 2 C s 4513 4514 Vector 33 Occ=0.000000D+00 E= 1.006065D+00 Symmetry=e 4515 MO Center= -2.0D-15, -1.3D-16, 7.1D-01, r^2= 3.2D+00 4516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4517 ----- ------------ --------------- ----- ------------ --------------- 4518 102 1.006178 5 H s 117 -1.006178 6 H s 4519 46 1.000567 2 C px 47 0.999169 2 C py 4520 57 0.750216 2 C dxz 109 -0.703250 5 H pz 4521 124 0.703250 6 H pz 22 0.627395 1 C dxz 4522 103 0.497994 5 H s 118 -0.497994 6 H s 4523 4524 Vector 34 Occ=0.000000D+00 E= 1.006065D+00 Symmetry=e 4525 MO Center= 7.8D-16, -8.5D-17, -7.1D-01, r^2= 3.2D+00 4526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4527 ----- ------------ --------------- ----- ------------ --------------- 4528 72 1.006178 3 H s 87 -1.006178 4 H s 4529 11 0.999169 1 C px 12 -1.000567 1 C py 4530 24 0.750216 1 C dyz 79 0.703250 3 H pz 4531 94 -0.703250 4 H pz 59 0.627395 2 C dyz 4532 73 0.497994 3 H s 88 -0.497994 4 H s 4533 4534 Vector 35 Occ=0.000000D+00 E= 1.086920D+00 Symmetry=b1 4535 MO Center= 2.3D-16, -1.5D-16, 2.3D-17, r^2= 3.4D+00 4536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4537 ----- ------------ --------------- ----- ------------ --------------- 4538 20 0.737146 1 C dxx 23 -0.737146 1 C dyy 4539 55 0.737146 2 C dxx 58 -0.737146 2 C dyy 4540 77 0.585062 3 H px 78 0.585062 3 H py 4541 92 -0.585062 4 H px 93 -0.585062 4 H py 4542 107 0.585062 5 H px 108 -0.585062 5 H py 4543 4544 Vector 36 Occ=0.000000D+00 E= 1.115671D+00 Symmetry=e 4545 MO Center= 1.6D-14, -2.8D-14, 5.7D-01, r^2= 3.2D+00 4546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4547 ----- ------------ --------------- ----- ------------ --------------- 4548 59 1.220350 2 C dyz 24 -0.895896 1 C dyz 4549 57 -0.893058 2 C dxz 72 -0.841242 3 H s 4550 87 0.841242 4 H s 108 -0.680247 5 H py 4551 123 -0.680247 6 H py 107 0.676627 5 H px 4552 122 0.676627 6 H px 12 0.463782 1 C py 4553 4554 Vector 37 Occ=0.000000D+00 E= 1.115671D+00 Symmetry=e 4555 MO Center= 2.2D-14, 1.4D-14, -5.7D-01, r^2= 3.2D+00 4556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4557 ----- ------------ --------------- ----- ------------ --------------- 4558 22 1.220350 1 C dxz 24 0.893058 1 C dyz 4559 57 -0.895896 2 C dxz 102 -0.841242 5 H s 4560 117 0.841242 6 H s 77 0.680247 3 H px 4561 92 0.680247 4 H px 78 0.676627 3 H py 4562 93 0.676627 4 H py 46 -0.463782 2 C px 4563 4564 Vector 38 Occ=0.000000D+00 E= 1.117537D+00 Symmetry=a1 4565 MO Center= -3.9D-14, 1.5D-14, -1.3D-14, r^2= 3.7D+00 4566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4567 ----- ------------ --------------- ----- ------------ --------------- 4568 4 3.306915 1 C s 39 3.306915 2 C s 4569 21 -1.555381 1 C dxy 56 1.555381 2 C dxy 4570 72 -1.109208 3 H s 87 -1.109208 4 H s 4571 102 -1.109208 5 H s 117 -1.109208 6 H s 4572 13 -0.895881 1 C pz 48 0.895881 2 C pz 4573 4574 Vector 39 Occ=0.000000D+00 E= 1.198547D+00 Symmetry=b2 4575 MO Center= 2.3D-15, -4.9D-16, 2.1D-14, r^2= 3.7D+00 4576 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4577 ----- ------------ --------------- ----- ------------ --------------- 4578 4 6.093171 1 C s 39 -6.093171 2 C s 4579 13 3.891194 1 C pz 48 3.891194 2 C pz 4580 10 1.820328 1 C pz 45 1.820328 2 C pz 4581 25 1.636435 1 C dzz 60 -1.636435 2 C dzz 4582 20 -0.579367 1 C dxx 23 -0.579367 1 C dyy 4583 4584 Vector 40 Occ=0.000000D+00 E= 1.226469D+00 Symmetry=a1 4585 MO Center= -2.1D-15, 3.3D-16, -1.0D-14, r^2= 2.9D+00 4586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4587 ----- ------------ --------------- ----- ------------ --------------- 4588 4 3.774082 1 C s 39 3.774082 2 C s 4589 21 1.965281 1 C dxy 56 -1.965281 2 C dxy 4590 20 -1.925232 1 C dxx 23 -1.925232 1 C dyy 4591 55 -1.925232 2 C dxx 58 -1.925232 2 C dyy 4592 25 -1.784324 1 C dzz 60 -1.784324 2 C dzz 4593 4594 Vector 41 Occ=0.000000D+00 E= 1.320604D+00 Symmetry=b2 4595 MO Center= -2.1D-15, -5.8D-16, 5.3D-15, r^2= 3.9D+00 4596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4597 ----- ------------ --------------- ----- ------------ --------------- 4598 4 10.921819 1 C s 39 -10.921819 2 C s 4599 25 -3.131426 1 C dzz 60 3.131426 2 C dzz 4600 20 -2.350323 1 C dxx 23 -2.350323 1 C dyy 4601 55 2.350323 2 C dxx 58 2.350323 2 C dyy 4602 13 1.823763 1 C pz 48 1.823763 2 C pz 4603 4604 Vector 42 Occ=0.000000D+00 E= 1.327167D+00 Symmetry=e 4605 MO Center= 2.7D-15, -2.5D-15, -2.7D-03, r^2= 3.4D+00 4606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4607 ----- ------------ --------------- ----- ------------ --------------- 4608 57 4.240792 2 C dxz 22 3.821579 1 C dxz 4609 102 2.714911 5 H s 117 -2.714911 6 H s 4610 59 1.880418 2 C dyz 72 -1.870213 3 H s 4611 87 1.870213 4 H s 43 0.913975 2 C px 4612 108 0.886131 5 H py 123 0.886131 6 H py 4613 4614 Vector 43 Occ=0.000000D+00 E= 1.327167D+00 Symmetry=e 4615 MO Center= 1.8D-15, -4.1D-16, 2.7D-03, r^2= 3.4D+00 4616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4617 ----- ------------ --------------- ----- ------------ --------------- 4618 24 4.240792 1 C dyz 59 3.821579 2 C dyz 4619 72 2.714911 3 H s 87 -2.714911 4 H s 4620 22 -1.880418 1 C dxz 102 1.870213 5 H s 4621 117 -1.870213 6 H s 9 -0.913975 1 C py 4622 77 0.886131 3 H px 92 0.886131 4 H px 4623 4624 Vector 44 Occ=0.000000D+00 E= 1.415351D+00 Symmetry=e 4625 MO Center= -8.2D-15, 3.5D-15, 5.2D-01, r^2= 4.2D+00 4626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4627 ----- ------------ --------------- ----- ------------ --------------- 4628 102 3.824144 5 H s 117 -3.824144 6 H s 4629 44 2.703885 2 C py 43 2.616230 2 C px 4630 57 2.504227 2 C dxz 59 2.456003 2 C dyz 4631 72 2.401127 3 H s 87 -2.401127 4 H s 4632 9 -1.740014 1 C py 47 1.725662 2 C py 4633 4634 Vector 45 Occ=0.000000D+00 E= 1.415351D+00 Symmetry=e 4635 MO Center= 1.0D-14, -1.9D-14, -5.2D-01, r^2= 4.2D+00 4636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4637 ----- ------------ --------------- ----- ------------ --------------- 4638 72 3.824144 3 H s 87 -3.824144 4 H s 4639 8 2.703885 1 C px 9 -2.616230 1 C py 4640 24 2.504227 1 C dyz 22 -2.456003 1 C dxz 4641 102 -2.401127 5 H s 117 2.401127 6 H s 4642 43 -1.740014 2 C px 11 1.725662 1 C px 4643 4644 Vector 46 Occ=0.000000D+00 E= 1.428041D+00 Symmetry=a2 4645 MO Center= 3.2D-16, -1.1D-15, -1.4D-15, r^2= 3.2D+00 4646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4647 ----- ------------ --------------- ----- ------------ --------------- 4648 20 1.372118 1 C dxx 23 -1.372118 1 C dyy 4649 55 -1.372118 2 C dxx 58 1.372118 2 C dyy 4650 77 0.684247 3 H px 78 0.684247 3 H py 4651 92 -0.684247 4 H px 93 -0.684247 4 H py 4652 107 -0.684247 5 H px 108 0.684247 5 H py 4653 4654 Vector 47 Occ=0.000000D+00 E= 1.440297D+00 Symmetry=a1 4655 MO Center= 2.6D-15, -7.4D-16, -3.5D-15, r^2= 3.9D+00 4656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4657 ----- ------------ --------------- ----- ------------ --------------- 4658 25 2.045074 1 C dzz 60 2.045074 2 C dzz 4659 10 -1.270163 1 C pz 45 1.270163 2 C pz 4660 77 -0.695291 3 H px 78 0.695291 3 H py 4661 92 0.695291 4 H px 93 -0.695291 4 H py 4662 107 -0.695291 5 H px 108 -0.695291 5 H py 4663 4664 Vector 48 Occ=0.000000D+00 E= 1.549464D+00 Symmetry=b2 4665 MO Center= -1.3D-15, -2.8D-15, 3.8D-16, r^2= 4.2D+00 4666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4667 ----- ------------ --------------- ----- ------------ --------------- 4668 13 2.028108 1 C pz 48 2.028108 2 C pz 4669 4 1.850572 1 C s 39 -1.850572 2 C s 4670 72 -1.617048 3 H s 87 -1.617048 4 H s 4671 102 1.617048 5 H s 117 1.617048 6 H s 4672 21 -1.038178 1 C dxy 56 -1.038178 2 C dxy 4673 4674 Vector 49 Occ=0.000000D+00 E= 1.624136D+00 Symmetry=a1 4675 MO Center= 3.8D-15, -1.7D-15, 9.6D-15, r^2= 3.9D+00 4676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4677 ----- ------------ --------------- ----- ------------ --------------- 4678 4 2.904642 1 C s 39 2.904642 2 C s 4679 21 -1.561166 1 C dxy 56 1.561166 2 C dxy 4680 25 -0.899095 1 C dzz 60 -0.899095 2 C dzz 4681 2 0.885890 1 C s 37 0.885890 2 C s 4682 73 -0.850607 3 H s 88 -0.850607 4 H s 4683 4684 Vector 50 Occ=0.000000D+00 E= 1.659138D+00 Symmetry=b2 4685 MO Center= 6.5D-16, 9.0D-17, 9.2D-16, r^2= 3.6D+00 4686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4687 ----- ------------ --------------- ----- ------------ --------------- 4688 4 2.537896 1 C s 39 -2.537896 2 C s 4689 20 -2.243852 1 C dxx 21 2.241582 1 C dxy 4690 23 -2.243852 1 C dyy 55 2.243852 2 C dxx 4691 56 2.241582 2 C dxy 58 2.243852 2 C dyy 4692 10 1.865173 1 C pz 45 1.865173 2 C pz 4693 4694 Vector 51 Occ=0.000000D+00 E= 1.907122D+00 Symmetry=e 4695 MO Center= 3.2D-16, 1.7D-15, 1.5D-01, r^2= 2.8D+00 4696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4697 ----- ------------ --------------- ----- ------------ --------------- 4698 44 -2.857394 2 C py 72 2.797439 3 H s 4699 87 -2.797439 4 H s 43 2.672484 2 C px 4700 66 -1.312563 2 C fxzz 69 1.230003 2 C fyzz 4701 11 1.101111 1 C px 9 -1.028465 1 C py 4702 61 -1.024035 2 C fxxx 64 -1.004789 2 C fxyy 4703 4704 Vector 52 Occ=0.000000D+00 E= 1.907122D+00 Symmetry=e 4705 MO Center= 1.0D-15, 7.8D-15, -1.5D-01, r^2= 2.8D+00 4706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4707 ----- ------------ --------------- ----- ------------ --------------- 4708 8 2.857394 1 C px 102 2.797439 5 H s 4709 117 -2.797439 6 H s 9 2.672484 1 C py 4710 34 -1.312563 1 C fyzz 31 -1.230003 1 C fxzz 4711 47 1.101111 2 C py 32 -1.024035 1 C fyyy 4712 43 1.028465 2 C px 27 -1.004789 1 C fxxy 4713 4714 Vector 53 Occ=0.000000D+00 E= 2.182800D+00 Symmetry=e 4715 MO Center= -1.2D-16, -1.1D-17, -3.8D-01, r^2= 2.7D+00 4716 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4717 ----- ------------ --------------- ----- ------------ --------------- 4718 22 2.452064 1 C dxz 44 2.157123 2 C py 4719 43 -1.998987 2 C px 57 1.838912 2 C dxz 4720 24 -1.696861 1 C dyz 72 1.692037 3 H s 4721 87 -1.692037 4 H s 11 1.491689 1 C px 4722 12 -1.344912 1 C py 69 -0.984574 2 C fyzz 4723 4724 Vector 54 Occ=0.000000D+00 E= 2.182800D+00 Symmetry=e 4725 MO Center= -1.7D-15, -1.4D-15, 3.8D-01, r^2= 2.7D+00 4726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4727 ----- ------------ --------------- ----- ------------ --------------- 4728 59 2.452064 2 C dyz 8 2.157123 1 C px 4729 9 1.998987 1 C py 24 1.838912 1 C dyz 4730 57 1.696861 2 C dxz 102 -1.692037 5 H s 4731 117 1.692037 6 H s 47 -1.491689 2 C py 4732 46 -1.344912 2 C px 31 -0.984574 1 C fxzz 4733 4734 Vector 55 Occ=0.000000D+00 E= 2.194099D+00 Symmetry=a1 4735 MO Center= 1.4D-15, -3.6D-15, -1.5D-15, r^2= 3.3D+00 4736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4737 ----- ------------ --------------- ----- ------------ --------------- 4738 72 2.941931 3 H s 87 2.941931 4 H s 4739 102 2.941931 5 H s 117 2.941931 6 H s 4740 25 -1.591343 1 C dzz 60 -1.591343 2 C dzz 4741 71 -0.777918 3 H s 86 -0.777918 4 H s 4742 101 -0.777918 5 H s 116 -0.777918 6 H s 4743 4744 Vector 56 Occ=0.000000D+00 E= 2.583019D+00 Symmetry=e 4745 MO Center= 1.2D-15, 3.6D-15, -3.1D-01, r^2= 1.7D+00 4746 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4747 ----- ------------ --------------- ----- ------------ --------------- 4748 72 -3.699804 3 H s 87 3.699804 4 H s 4749 9 3.676949 1 C py 8 -3.316049 1 C px 4750 44 2.408790 2 C py 24 -2.251576 1 C dyz 4751 102 2.232396 5 H s 117 -2.232396 6 H s 4752 22 2.077342 1 C dxz 43 1.810660 2 C px 4753 4754 Vector 57 Occ=0.000000D+00 E= 2.583019D+00 Symmetry=e 4755 MO Center= -2.6D-15, 3.3D-15, 3.1D-01, r^2= 1.7D+00 4756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4757 ----- ------------ --------------- ----- ------------ --------------- 4758 102 3.699804 5 H s 117 -3.699804 6 H s 4759 43 3.676949 2 C px 44 3.316049 2 C py 4760 8 2.408790 1 C px 57 2.251576 2 C dxz 4761 72 2.232396 3 H s 87 -2.232396 4 H s 4762 59 2.077342 2 C dyz 9 -1.810660 1 C py 4763 4764 Vector 58 Occ=0.000000D+00 E= 2.617402D+00 Symmetry=b2 4765 MO Center= 7.6D-15, -9.3D-16, -5.7D-15, r^2= 2.8D+00 4766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4767 ----- ------------ --------------- ----- ------------ --------------- 4768 4 5.185931 1 C s 39 -5.185931 2 C s 4769 72 4.155128 3 H s 87 4.155128 4 H s 4770 102 -4.155128 5 H s 117 -4.155128 6 H s 4771 20 -2.698035 1 C dxx 23 -2.698035 1 C dyy 4772 55 2.698035 2 C dxx 58 2.698035 2 C dyy 4773 4774 Vector 59 Occ=0.000000D+00 E= 2.731855D+00 Symmetry=b1 4775 MO Center= 3.4D-17, -6.8D-17, 1.4D-16, r^2= 1.9D+00 4776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4777 ----- ------------ --------------- ----- ------------ --------------- 4778 28 0.645670 1 C fxxz 33 -0.645670 1 C fyyz 4779 63 -0.645670 2 C fxxz 68 0.645670 2 C fyyz 4780 14 -0.370792 1 C dxx 17 0.370792 1 C dyy 4781 49 -0.370792 2 C dxx 52 0.370792 2 C dyy 4782 77 -0.156651 3 H px 78 -0.156651 3 H py 4783 4784 Vector 60 Occ=0.000000D+00 E= 2.746709D+00 Symmetry=e 4785 MO Center= -2.9D-16, -4.0D-17, 1.7D-02, r^2= 1.7D+00 4786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4787 ----- ------------ --------------- ----- ------------ --------------- 4788 44 1.513956 2 C py 66 -1.317126 2 C fxzz 4789 43 1.169129 2 C px 69 -1.097683 2 C fyzz 4790 102 1.013002 5 H s 117 -1.013002 6 H s 4791 9 -0.993996 1 C py 31 -0.796626 1 C fxzz 4792 59 -0.715593 2 C dyz 57 -0.703351 2 C dxz 4793 4794 Vector 61 Occ=0.000000D+00 E= 2.746709D+00 Symmetry=e 4795 MO Center= -5.2D-17, -1.3D-16, -1.7D-02, r^2= 1.7D+00 4796 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4797 ----- ------------ --------------- ----- ------------ --------------- 4798 8 1.513956 1 C px 34 1.317126 1 C fyzz 4799 9 -1.169129 1 C py 31 -1.097683 1 C fxzz 4800 72 1.013002 3 H s 87 -1.013002 4 H s 4801 43 -0.993996 2 C px 69 0.796626 2 C fyzz 4802 22 0.715593 1 C dxz 24 -0.703351 1 C dyz 4803 4804 Vector 62 Occ=0.000000D+00 E= 2.842121D+00 Symmetry=b2 4805 MO Center= -7.8D-16, -2.3D-15, -5.8D-15, r^2= 2.0D+00 4806 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4807 ----- ------------ --------------- ----- ------------ --------------- 4808 4 1.933086 1 C s 39 -1.933086 2 C s 4809 20 -1.446974 1 C dxx 23 -1.446974 1 C dyy 4810 55 1.446974 2 C dxx 58 1.446974 2 C dyy 4811 25 -1.407918 1 C dzz 60 1.407918 2 C dzz 4812 72 1.333621 3 H s 87 1.333621 4 H s 4813 4814 Vector 63 Occ=0.000000D+00 E= 2.871983D+00 Symmetry=a1 4815 MO Center= -2.0D-16, -6.4D-16, -2.7D-15, r^2= 1.7D+00 4816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4817 ----- ------------ --------------- ----- ------------ --------------- 4818 72 1.244053 3 H s 87 1.244053 4 H s 4819 102 1.244053 5 H s 117 1.244053 6 H s 4820 10 1.235638 1 C pz 45 -1.235638 2 C pz 4821 25 -1.199899 1 C dzz 60 -1.199899 2 C dzz 4822 19 0.718542 1 C dzz 54 0.718542 2 C dzz 4823 4824 Vector 64 Occ=0.000000D+00 E= 2.934285D+00 Symmetry=b1 4825 MO Center= 2.0D-16, -2.0D-16, 2.0D-16, r^2= 1.3D+00 4826 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4827 ----- ------------ --------------- ----- ------------ --------------- 4828 28 1.253326 1 C fxxz 33 -1.253326 1 C fyyz 4829 63 -1.253326 2 C fxxz 68 1.253326 2 C fyyz 4830 20 -0.695464 1 C dxx 23 0.695464 1 C dyy 4831 55 -0.695464 2 C dxx 58 0.695464 2 C dyy 4832 14 0.445667 1 C dxx 17 -0.445667 1 C dyy 4833 4834 Vector 65 Occ=0.000000D+00 E= 2.945996D+00 Symmetry=b2 4835 MO Center= 1.9D-15, 3.1D-15, 1.3D-13, r^2= 2.1D+00 4836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4837 ----- ------------ --------------- ----- ------------ --------------- 4838 25 1.843018 1 C dzz 60 -1.843018 2 C dzz 4839 21 1.772422 1 C dxy 56 1.772422 2 C dxy 4840 10 1.569074 1 C pz 45 1.569074 2 C pz 4841 30 -1.552519 1 C fxyz 65 1.552519 2 C fxyz 4842 13 1.394777 1 C pz 48 1.394777 2 C pz 4843 4844 Vector 66 Occ=0.000000D+00 E= 2.946720D+00 Symmetry=a2 4845 MO Center= 1.9D-17, 7.5D-17, 2.4D-16, r^2= 2.1D+00 4846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4847 ----- ------------ --------------- ----- ------------ --------------- 4848 28 0.611147 1 C fxxz 33 -0.611147 1 C fyyz 4849 63 0.611147 2 C fxxz 68 -0.611147 2 C fyyz 4850 20 0.487779 1 C dxx 23 -0.487779 1 C dyy 4851 55 -0.487779 2 C dxx 58 0.487779 2 C dyy 4852 14 -0.404432 1 C dxx 17 0.404432 1 C dyy 4853 4854 Vector 67 Occ=0.000000D+00 E= 3.002181D+00 Symmetry=e 4855 MO Center= 1.3D-15, -1.6D-15, -3.4D-01, r^2= 1.8D+00 4856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4857 ----- ------------ --------------- ----- ------------ --------------- 4858 102 1.798768 5 H s 117 -1.798768 6 H s 4859 44 1.394073 2 C py 43 1.369134 2 C px 4860 29 1.360625 1 C fxyy 27 1.152473 1 C fxxy 4861 59 0.925928 2 C dyz 64 0.743604 2 C fxyy 4862 24 0.738532 1 C dyz 66 -0.703899 2 C fxzz 4863 4864 Vector 68 Occ=0.000000D+00 E= 3.002181D+00 Symmetry=e 4865 MO Center= -4.2D-16, 9.9D-16, 3.4D-01, r^2= 1.8D+00 4866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4867 ----- ------------ --------------- ----- ------------ --------------- 4868 72 1.798768 3 H s 87 -1.798768 4 H s 4869 8 1.394073 1 C px 9 -1.369134 1 C py 4870 62 -1.360625 2 C fxxy 64 1.152473 2 C fxyy 4871 22 -0.925928 1 C dxz 27 -0.743604 1 C fxxy 4872 57 -0.738532 2 C dxz 34 0.703899 1 C fyzz 4873 4874 Vector 69 Occ=0.000000D+00 E= 3.059760D+00 Symmetry=a1 4875 MO Center= -2.1D-15, 4.8D-15, -1.2D-14, r^2= 1.7D+00 4876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4877 ----- ------------ --------------- ----- ------------ --------------- 4878 72 3.197732 3 H s 87 3.197732 4 H s 4879 102 3.197732 5 H s 117 3.197732 6 H s 4880 10 2.271218 1 C pz 45 -2.271218 2 C pz 4881 20 -2.231982 1 C dxx 23 -2.231982 1 C dyy 4882 55 -2.231982 2 C dxx 58 -2.231982 2 C dyy 4883 4884 Vector 70 Occ=0.000000D+00 E= 3.106877D+00 Symmetry=e 4885 MO Center= 1.0D-15, 1.3D-15, 6.4D-01, r^2= 1.5D+00 4886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4887 ----- ------------ --------------- ----- ------------ --------------- 4888 59 2.461214 2 C dyz 57 2.385311 2 C dxz 4889 64 1.261136 2 C fxyy 62 1.238373 2 C fxxy 4890 51 -0.936673 2 C dxz 53 -0.940927 2 C dyz 4891 24 0.895884 1 C dyz 22 0.659347 1 C dxz 4892 44 -0.555788 2 C py 31 0.543418 1 C fxzz 4893 4894 Vector 71 Occ=0.000000D+00 E= 3.106877D+00 Symmetry=e 4895 MO Center= 3.7D-16, -3.2D-16, -6.4D-01, r^2= 1.5D+00 4896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4897 ----- ------------ --------------- ----- ------------ --------------- 4898 22 2.461214 1 C dxz 24 -2.385311 1 C dyz 4899 27 1.261136 1 C fxxy 29 -1.238373 1 C fxyy 4900 16 -0.940927 1 C dxz 18 0.936673 1 C dyz 4901 57 0.895884 2 C dxz 59 -0.659347 2 C dyz 4902 8 0.555788 1 C px 69 0.543418 2 C fyzz 4903 4904 Vector 72 Occ=0.000000D+00 E= 3.165185D+00 Symmetry=a1 4905 MO Center= -1.3D-15, 2.6D-15, -1.3D-13, r^2= 1.5D+00 4906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4907 ----- ------------ --------------- ----- ------------ --------------- 4908 21 2.599349 1 C dxy 56 -2.599349 2 C dxy 4909 72 1.574384 3 H s 87 1.574384 4 H s 4910 102 1.574384 5 H s 117 1.574384 6 H s 4911 30 -1.107852 1 C fxyz 65 -1.107852 2 C fxyz 4912 28 1.094960 1 C fxxz 33 1.094960 1 C fyyz 4913 4914 Vector 73 Occ=0.000000D+00 E= 3.183617D+00 Symmetry=b2 4915 MO Center= -1.5D-15, 2.2D-16, 3.7D-16, r^2= 2.8D+00 4916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4917 ----- ------------ --------------- ----- ------------ --------------- 4918 25 2.308181 1 C dzz 60 -2.308181 2 C dzz 4919 72 -2.115091 3 H s 87 -2.115091 4 H s 4920 102 2.115091 5 H s 117 2.115091 6 H s 4921 13 1.459157 1 C pz 48 1.459157 2 C pz 4922 4 1.436597 1 C s 39 -1.436597 2 C s 4923 4924 Vector 74 Occ=0.000000D+00 E= 3.281105D+00 Symmetry=e 4925 MO Center= -2.7D-15, -4.9D-16, 2.0D-01, r^2= 2.5D+00 4926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4927 ----- ------------ --------------- ----- ------------ --------------- 4928 102 1.904938 5 H s 117 -1.904938 6 H s 4929 44 1.688345 2 C py 43 1.532461 2 C px 4930 24 -1.451645 1 C dyz 64 1.401643 2 C fxyy 4931 46 1.367341 2 C px 47 1.207908 2 C py 4932 62 1.153323 2 C fxxy 59 1.098586 2 C dyz 4933 4934 Vector 75 Occ=0.000000D+00 E= 3.281105D+00 Symmetry=e 4935 MO Center= -5.6D-16, 2.3D-15, -2.0D-01, r^2= 2.5D+00 4936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4937 ----- ------------ --------------- ----- ------------ --------------- 4938 72 1.904938 3 H s 87 -1.904938 4 H s 4939 8 1.688345 1 C px 9 -1.532461 1 C py 4940 57 1.451645 2 C dxz 27 -1.401643 1 C fxxy 4941 12 -1.367341 1 C py 11 1.207908 1 C px 4942 29 1.153323 1 C fxyy 22 -1.098586 1 C dxz 4943 4944 Vector 76 Occ=0.000000D+00 E= 3.298319D+00 Symmetry=a2 4945 MO Center= 2.4D-16, -5.1D-17, -9.4D-17, r^2= 1.9D+00 4946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4947 ----- ------------ --------------- ----- ------------ --------------- 4948 20 0.900515 1 C dxx 23 -0.900515 1 C dyy 4949 55 -0.900515 2 C dxx 58 0.900515 2 C dyy 4950 28 -0.846675 1 C fxxz 33 0.846675 1 C fyyz 4951 63 -0.846675 2 C fxxz 68 0.846675 2 C fyyz 4952 14 -0.495303 1 C dxx 17 0.495303 1 C dyy 4953 4954 Vector 77 Occ=0.000000D+00 E= 3.362092D+00 Symmetry=e 4955 MO Center= -3.0D-15, 3.6D-15, -1.4D-02, r^2= 2.5D+00 4956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4957 ----- ------------ --------------- ----- ------------ --------------- 4958 22 2.843094 1 C dxz 24 -2.706842 1 C dyz 4959 72 -2.059591 3 H s 87 2.059591 4 H s 4960 57 1.626885 2 C dxz 8 -1.618322 1 C px 4961 9 1.561304 1 C py 59 -1.374979 2 C dyz 4962 27 1.295731 1 C fxxy 29 -1.230960 1 C fxyy 4963 4964 Vector 78 Occ=0.000000D+00 E= 3.362092D+00 Symmetry=e 4965 MO Center= 2.4D-15, 4.5D-16, 1.4D-02, r^2= 2.5D+00 4966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4967 ----- ------------ --------------- ----- ------------ --------------- 4968 59 2.843094 2 C dyz 57 2.706842 2 C dxz 4969 102 2.059591 5 H s 117 -2.059591 6 H s 4970 24 1.626885 1 C dyz 44 1.618322 2 C py 4971 43 1.561304 2 C px 22 1.374979 1 C dxz 4972 64 1.295731 2 C fxyy 62 1.230960 2 C fxxy 4973 4974 Vector 79 Occ=0.000000D+00 E= 3.464794D+00 Symmetry=b1 4975 MO Center= 3.3D-16, 1.3D-16, 2.9D-18, r^2= 2.9D+00 4976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4977 ----- ------------ --------------- ----- ------------ --------------- 4978 82 0.494936 3 H dxz 84 0.494936 3 H dyz 4979 97 -0.494936 4 H dxz 99 -0.494936 4 H dyz 4980 112 -0.494936 5 H dxz 114 0.494936 5 H dyz 4981 127 0.494936 6 H dxz 129 -0.494936 6 H dyz 4982 28 0.292801 1 C fxxz 33 -0.292801 1 C fyyz 4983 4984 Vector 80 Occ=0.000000D+00 E= 3.510006D+00 Symmetry=a1 4985 MO Center= -3.8D-15, -3.9D-18, -9.3D-16, r^2= 2.6D+00 4986 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4987 ----- ------------ --------------- ----- ------------ --------------- 4988 30 2.824371 1 C fxyz 65 2.824371 2 C fxyz 4989 72 0.601162 3 H s 87 0.601162 4 H s 4990 102 0.601162 5 H s 117 0.601162 6 H s 4991 21 0.547129 1 C dxy 56 -0.547129 2 C dxy 4992 15 -0.524098 1 C dxy 50 0.524098 2 C dxy 4993 4994 Vector 81 Occ=0.000000D+00 E= 3.514956D+00 Symmetry=b2 4995 MO Center= -5.7D-15, -8.1D-15, -2.2D-14, r^2= 2.1D+00 4996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4997 ----- ------------ --------------- ----- ------------ --------------- 4998 4 5.045532 1 C s 39 -5.045532 2 C s 4999 20 -3.601975 1 C dxx 23 -3.601975 1 C dyy 5000 25 -3.602703 1 C dzz 55 3.601975 2 C dxx 5001 58 3.601975 2 C dyy 60 3.602703 2 C dzz 5002 72 3.368204 3 H s 87 3.368204 4 H s 5003 5004 Vector 82 Occ=0.000000D+00 E= 3.638777D+00 Symmetry=e 5005 MO Center= 5.9D-17, -3.6D-16, -3.8D-01, r^2= 2.4D+00 5006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5007 ----- ------------ --------------- ----- ------------ --------------- 5008 72 -1.114396 3 H s 87 1.114396 4 H s 5009 34 1.106897 1 C fyzz 69 -0.912979 2 C fyzz 5010 31 -0.728958 1 C fxzz 62 0.697397 2 C fxxy 5011 22 0.681530 1 C dxz 64 -0.523452 2 C fxyy 5012 9 0.511874 1 C py 24 -0.501515 1 C dyz 5013 5014 Vector 83 Occ=0.000000D+00 E= 3.638777D+00 Symmetry=e 5015 MO Center= -7.3D-16, -1.8D-16, 3.8D-01, r^2= 2.4D+00 5016 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5017 ----- ------------ --------------- ----- ------------ --------------- 5018 102 1.114396 5 H s 117 -1.114396 6 H s 5019 66 1.106897 2 C fxzz 31 -0.912979 1 C fxzz 5020 69 0.728958 2 C fyzz 29 0.697397 1 C fxyy 5021 59 0.681530 2 C dyz 27 0.523452 1 C fxxy 5022 43 0.511874 2 C px 57 0.501515 2 C dxz 5023 5024 Vector 84 Occ=0.000000D+00 E= 3.700499D+00 Symmetry=a2 5025 MO Center= -3.1D-16, 3.8D-16, -1.2D-16, r^2= 2.6D+00 5026 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5027 ----- ------------ --------------- ----- ------------ --------------- 5028 28 0.887925 1 C fxxz 33 -0.887925 1 C fyyz 5029 63 0.887925 2 C fxxz 68 -0.887925 2 C fyyz 5030 77 -0.307520 3 H px 78 -0.307520 3 H py 5031 92 0.307520 4 H px 93 0.307520 4 H py 5032 107 0.307520 5 H px 108 -0.307520 5 H py 5033 5034 Vector 85 Occ=0.000000D+00 E= 3.800662D+00 Symmetry=a1 5035 MO Center= -1.5D-15, 1.0D-15, -3.2D-14, r^2= 2.8D+00 5036 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5037 ----- ------------ --------------- ----- ------------ --------------- 5038 25 1.979212 1 C dzz 60 1.979212 2 C dzz 5039 10 -1.786126 1 C pz 45 1.786126 2 C pz 5040 72 -1.672888 3 H s 87 -1.672888 4 H s 5041 102 -1.672888 5 H s 117 -1.672888 6 H s 5042 21 -1.126066 1 C dxy 56 1.126066 2 C dxy 5043 5044 Vector 86 Occ=0.000000D+00 E= 3.875122D+00 Symmetry=e 5045 MO Center= -2.2D-16, -2.4D-16, -3.0D-01, r^2= 2.5D+00 5046 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5047 ----- ------------ --------------- ----- ------------ --------------- 5048 9 2.389270 1 C py 8 2.278963 1 C px 5049 32 -1.698051 1 C fyyy 29 -1.548856 1 C fxyy 5050 26 -1.490977 1 C fxxx 27 -1.226568 1 C fxxy 5051 44 1.097956 2 C py 31 -1.014160 1 C fxzz 5052 64 0.963398 2 C fxyy 67 -0.909437 2 C fyyy 5053 5054 Vector 87 Occ=0.000000D+00 E= 3.875122D+00 Symmetry=e 5055 MO Center= 1.3D-15, -6.4D-16, 3.0D-01, r^2= 2.5D+00 5056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5057 ----- ------------ --------------- ----- ------------ --------------- 5058 43 2.389270 2 C px 44 -2.278963 2 C py 5059 61 -1.698051 2 C fxxx 62 1.548856 2 C fxxy 5060 67 1.490977 2 C fyyy 64 -1.226568 2 C fxyy 5061 8 1.097956 1 C px 69 1.014160 2 C fyzz 5062 27 -0.963398 1 C fxxy 26 -0.909437 1 C fxxx 5063 5064 Vector 88 Occ=0.000000D+00 E= 3.887842D+00 Symmetry=b2 5065 MO Center= -1.9D-16, 4.8D-16, 1.1D-15, r^2= 2.8D+00 5066 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5067 ----- ------------ --------------- ----- ------------ --------------- 5068 10 1.709861 1 C pz 45 1.709861 2 C pz 5069 25 0.864476 1 C dzz 60 -0.864476 2 C dzz 5070 28 0.673240 1 C fxxz 33 0.673240 1 C fyyz 5071 63 0.673240 2 C fxxz 68 0.673240 2 C fyyz 5072 4 -0.592680 1 C s 39 0.592680 2 C s 5073 5074 Vector 89 Occ=0.000000D+00 E= 3.986142D+00 Symmetry=a1 5075 MO Center= 3.1D-16, -2.5D-16, -6.4D-15, r^2= 2.5D+00 5076 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5077 ----- ------------ --------------- ----- ------------ --------------- 5078 10 2.033733 1 C pz 45 -2.033733 2 C pz 5079 4 1.585759 1 C s 39 1.585759 2 C s 5080 35 -1.435313 1 C fzzz 70 1.435313 2 C fzzz 5081 30 -1.063592 1 C fxyz 65 -1.063592 2 C fxyz 5082 25 -0.848480 1 C dzz 60 -0.848480 2 C dzz 5083 5084 Vector 90 Occ=0.000000D+00 E= 4.000263D+00 Symmetry=e 5085 MO Center= 1.5D-16, -2.6D-16, -3.5D-02, r^2= 3.0D+00 5086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5087 ----- ------------ --------------- ----- ------------ --------------- 5088 24 1.203169 1 C dyz 59 1.190443 2 C dyz 5089 34 1.007037 1 C fyzz 69 -0.982043 2 C fyzz 5090 43 0.848528 2 C px 8 0.797154 1 C px 5091 44 -0.703380 2 C py 9 0.640466 1 C py 5092 64 -0.622383 2 C fxyy 67 0.606071 2 C fyyy 5093 5094 Vector 91 Occ=0.000000D+00 E= 4.000263D+00 Symmetry=e 5095 MO Center= 3.6D-16, -1.5D-16, 3.5D-02, r^2= 3.0D+00 5096 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5097 ----- ------------ --------------- ----- ------------ --------------- 5098 57 1.203169 2 C dxz 22 1.190443 1 C dxz 5099 66 -1.007037 2 C fxzz 31 0.982043 1 C fxzz 5100 9 0.848528 1 C py 44 0.797154 2 C py 5101 8 0.703380 1 C px 43 -0.640466 2 C px 5102 27 -0.622383 1 C fxxy 26 -0.606071 1 C fxxx 5103 5104 Vector 92 Occ=0.000000D+00 E= 4.048191D+00 Symmetry=b1 5105 MO Center= -4.1D-16, -2.0D-16, 2.0D-16, r^2= 3.3D+00 5106 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5107 ----- ------------ --------------- ----- ------------ --------------- 5108 74 0.409795 3 H px 75 0.409795 3 H py 5109 89 -0.409795 4 H px 90 -0.409795 4 H py 5110 104 0.409795 5 H px 105 -0.409795 5 H py 5111 119 -0.409795 6 H px 120 0.409795 6 H py 5112 77 -0.383887 3 H px 78 -0.383887 3 H py 5113 5114 Vector 93 Occ=0.000000D+00 E= 4.095192D+00 Symmetry=e 5115 MO Center= 1.5D-15, -1.0D-15, 7.2D-01, r^2= 2.1D+00 5116 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5117 ----- ------------ --------------- ----- ------------ --------------- 5118 43 4.696779 2 C px 44 -4.698798 2 C py 5119 62 2.560970 2 C fxxy 64 -2.565201 2 C fxyy 5120 22 -2.503340 1 C dxz 24 2.497418 1 C dyz 5121 61 -2.313907 2 C fxxx 67 2.311610 2 C fyyy 5122 66 -2.166765 2 C fxzz 69 2.164323 2 C fyzz 5123 5124 Vector 94 Occ=0.000000D+00 E= 4.095192D+00 Symmetry=e 5125 MO Center= 1.3D-14, 1.1D-14, -7.2D-01, r^2= 2.1D+00 5126 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5127 ----- ------------ --------------- ----- ------------ --------------- 5128 8 4.698798 1 C px 9 4.696779 1 C py 5129 27 -2.565201 1 C fxxy 29 -2.560970 1 C fxyy 5130 57 2.497418 2 C dxz 59 2.503340 2 C dyz 5131 26 -2.311610 1 C fxxx 32 -2.313907 1 C fyyy 5132 31 -2.164323 1 C fxzz 34 -2.166765 1 C fyzz 5133 5134 Vector 95 Occ=0.000000D+00 E= 4.220672D+00 Symmetry=a1 5135 MO Center= 7.3D-16, 4.8D-16, -3.3D-11, r^2= 2.9D+00 5136 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5137 ----- ------------ --------------- ----- ------------ --------------- 5138 25 0.839831 1 C dzz 60 0.839831 2 C dzz 5139 79 0.541705 3 H pz 94 0.541705 4 H pz 5140 109 -0.541705 5 H pz 124 -0.541705 6 H pz 5141 35 0.471751 1 C fzzz 70 -0.471751 2 C fzzz 5142 76 -0.409754 3 H pz 91 -0.409754 4 H pz 5143 5144 Vector 96 Occ=0.000000D+00 E= 4.233124D+00 Symmetry=b2 5145 MO Center= -1.4D-15, 3.5D-16, 3.3D-11, r^2= 3.1D+00 5146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5147 ----- ------------ --------------- ----- ------------ --------------- 5148 4 2.511875 1 C s 39 -2.511875 2 C s 5149 13 1.703326 1 C pz 48 1.703326 2 C pz 5150 21 -1.262496 1 C dxy 56 -1.262496 2 C dxy 5151 72 -1.084797 3 H s 87 -1.084797 4 H s 5152 102 1.084797 5 H s 117 1.084797 6 H s 5153 5154 Vector 97 Occ=0.000000D+00 E= 4.263954D+00 Symmetry=e 5155 MO Center= -1.4D-15, 1.4D-15, 7.3D-01, r^2= 2.4D+00 5156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5157 ----- ------------ --------------- ----- ------------ --------------- 5158 22 1.811388 1 C dxz 24 -1.679907 1 C dyz 5159 72 -1.504666 3 H s 87 1.504666 4 H s 5160 66 1.326703 2 C fxzz 69 -1.253588 2 C fyzz 5161 44 1.034470 2 C py 57 0.954551 2 C dxz 5162 43 -0.906538 2 C px 9 0.869946 1 C py 5163 5164 Vector 98 Occ=0.000000D+00 E= 4.263954D+00 Symmetry=e 5165 MO Center= 1.9D-15, 1.3D-15, -7.3D-01, r^2= 2.4D+00 5166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5167 ----- ------------ --------------- ----- ------------ --------------- 5168 59 1.811388 2 C dyz 57 1.679907 2 C dxz 5169 102 1.504666 5 H s 117 -1.504666 6 H s 5170 34 -1.326703 1 C fyzz 31 -1.253588 1 C fxzz 5171 8 1.034470 1 C px 24 0.954551 1 C dyz 5172 9 0.906538 1 C py 43 0.869946 2 C px 5173 5174 Vector 99 Occ=0.000000D+00 E= 4.309756D+00 Symmetry=a2 5175 MO Center= -7.4D-16, 1.2D-15, 2.0D-16, r^2= 3.1D+00 5176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5177 ----- ------------ --------------- ----- ------------ --------------- 5178 20 0.582745 1 C dxx 23 -0.582745 1 C dyy 5179 55 -0.582745 2 C dxx 58 0.582745 2 C dyy 5180 28 0.501657 1 C fxxz 33 -0.501657 1 C fyyz 5181 63 0.501657 2 C fxxz 68 -0.501657 2 C fyyz 5182 82 0.498750 3 H dxz 84 0.498750 3 H dyz 5183 5184 Vector 100 Occ=0.000000D+00 E= 4.472774D+00 Symmetry=a1 5185 MO Center= 5.4D-15, 1.2D-14, -4.8D-15, r^2= 2.9D+00 5186 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5187 ----- ------------ --------------- ----- ------------ --------------- 5188 10 4.317371 1 C pz 45 -4.317371 2 C pz 5189 4 2.575826 1 C s 39 2.575826 2 C s 5190 72 2.252821 3 H s 87 2.252821 4 H s 5191 102 2.252821 5 H s 117 2.252821 6 H s 5192 3 -2.115234 1 C s 38 -2.115234 2 C s 5193 5194 Vector 101 Occ=0.000000D+00 E= 4.503851D+00 Symmetry=b2 5195 MO Center= -1.7D-15, 3.0D-16, -1.7D-14, r^2= 2.7D+00 5196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5197 ----- ------------ --------------- ----- ------------ --------------- 5198 10 1.077971 1 C pz 45 1.077971 2 C pz 5199 3 0.829069 1 C s 38 -0.829069 2 C s 5200 21 0.721574 1 C dxy 56 0.721574 2 C dxy 5201 4 -0.698433 1 C s 39 0.698433 2 C s 5202 2 -0.682462 1 C s 37 0.682462 2 C s 5203 5204 Vector 102 Occ=0.000000D+00 E= 4.623299D+00 Symmetry=e 5205 MO Center= 1.1D-15, 7.4D-16, 4.7D-01, r^2= 2.4D+00 5206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5207 ----- ------------ --------------- ----- ------------ --------------- 5208 57 2.367133 2 C dxz 8 2.068363 1 C px 5209 22 1.870771 1 C dxz 9 1.566694 1 C py 5210 59 1.514282 2 C dyz 43 -1.350420 2 C px 5211 26 -1.141389 1 C fxxx 102 1.074071 5 H s 5212 117 -1.074071 6 H s 31 0.987517 1 C fxzz 5213 5214 Vector 103 Occ=0.000000D+00 E= 4.623299D+00 Symmetry=e 5215 MO Center= -7.2D-16, 9.1D-16, -4.7D-01, r^2= 2.4D+00 5216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5217 ----- ------------ --------------- ----- ------------ --------------- 5218 24 2.367133 1 C dyz 44 -2.068363 2 C py 5219 59 1.870771 2 C dyz 43 1.566694 2 C px 5220 22 -1.514282 1 C dxz 9 1.350420 1 C py 5221 67 1.141389 2 C fyyy 72 1.074071 3 H s 5222 87 -1.074071 4 H s 69 -0.987517 2 C fyzz 5223 5224 Vector 104 Occ=0.000000D+00 E= 4.751050D+00 Symmetry=b2 5225 MO Center= -7.4D-14, -5.3D-14, -7.7D-15, r^2= 2.6D+00 5226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5227 ----- ------------ --------------- ----- ------------ --------------- 5228 72 3.084463 3 H s 87 3.084463 4 H s 5229 102 -3.084463 5 H s 117 -3.084463 6 H s 5230 10 2.681571 1 C pz 45 2.681571 2 C pz 5231 30 -1.334091 1 C fxyz 65 1.334091 2 C fxyz 5232 21 1.103712 1 C dxy 56 1.103712 2 C dxy 5233 5234 Vector 105 Occ=0.000000D+00 E= 4.753400D+00 Symmetry=e 5235 MO Center= -3.2D-13, -5.4D-13, 9.5D-01, r^2= 2.0D+00 5236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5237 ----- ------------ --------------- ----- ------------ --------------- 5238 102 2.421296 5 H s 117 -2.421296 6 H s 5239 59 -1.934373 2 C dyz 9 -1.849724 1 C py 5240 24 -1.501084 1 C dyz 8 -1.382375 1 C px 5241 57 -1.372585 2 C dxz 44 1.312188 2 C py 5242 110 -1.015392 5 H dxx 113 -1.014148 5 H dyy 5243 5244 Vector 106 Occ=0.000000D+00 E= 4.753400D+00 Symmetry=e 5245 MO Center= -5.1D-13, 3.0D-13, -9.5D-01, r^2= 2.0D+00 5246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5247 ----- ------------ --------------- ----- ------------ --------------- 5248 72 2.421296 3 H s 87 -2.421296 4 H s 5249 22 1.934373 1 C dxz 43 -1.849724 2 C px 5250 57 1.501084 2 C dxz 44 1.382375 2 C py 5251 24 -1.372585 1 C dyz 8 1.312188 1 C px 5252 80 -1.014148 3 H dxx 83 -1.015392 3 H dyy 5253 5254 Vector 107 Occ=0.000000D+00 E= 4.907914D+00 Symmetry=e 5255 MO Center= -4.3D-16, -3.2D-16, -2.7D-01, r^2= 2.6D+00 5256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5257 ----- ------------ --------------- ----- ------------ --------------- 5258 102 1.631166 5 H s 117 -1.631166 6 H s 5259 29 -1.119989 1 C fxyy 43 1.055149 2 C px 5260 44 0.987141 2 C py 27 -0.798099 1 C fxxy 5261 64 -0.785762 2 C fxyy 32 0.755242 1 C fyyy 5262 84 -0.717788 3 H dyz 99 -0.717788 4 H dyz 5263 5264 Vector 108 Occ=0.000000D+00 E= 4.907914D+00 Symmetry=e 5265 MO Center= -8.6D-16, 8.4D-16, 2.7D-01, r^2= 2.6D+00 5266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5267 ----- ------------ --------------- ----- ------------ --------------- 5268 72 1.631166 3 H s 87 -1.631166 4 H s 5269 62 1.119989 2 C fxxy 9 -1.055149 1 C py 5270 8 0.987141 1 C px 64 -0.798099 2 C fxyy 5271 27 0.785762 1 C fxxy 61 0.755242 2 C fxxx 5272 112 0.717788 5 H dxz 127 0.717788 6 H dxz 5273 5274 Vector 109 Occ=0.000000D+00 E= 5.021621D+00 Symmetry=b1 5275 MO Center= -2.2D-16, 5.9D-16, -4.8D-16, r^2= 2.4D+00 5276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5277 ----- ------------ --------------- ----- ------------ --------------- 5278 28 1.157594 1 C fxxz 33 -1.157594 1 C fyyz 5279 63 -1.157594 2 C fxxz 68 1.157594 2 C fyyz 5280 14 -0.555042 1 C dxx 17 0.555042 1 C dyy 5281 49 -0.555042 2 C dxx 52 0.555042 2 C dyy 5282 80 -0.495025 3 H dxx 83 0.495025 3 H dyy 5283 5284 Vector 110 Occ=0.000000D+00 E= 5.079946D+00 Symmetry=a1 5285 MO Center= 3.7D-16, -8.6D-16, -6.1D-15, r^2= 3.0D+00 5286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5287 ----- ------------ --------------- ----- ------------ --------------- 5288 72 2.409129 3 H s 87 2.409129 4 H s 5289 102 2.409129 5 H s 117 2.409129 6 H s 5290 10 -1.457418 1 C pz 45 1.457418 2 C pz 5291 28 1.450127 1 C fxxz 33 1.450127 1 C fyyz 5292 63 -1.450127 2 C fxxz 68 -1.450127 2 C fyyz 5293 5294 Vector 111 Occ=0.000000D+00 E= 5.159156D+00 Symmetry=b2 5295 MO Center= 1.3D-12, 4.2D-13, -8.4D-14, r^2= 2.6D+00 5296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5297 ----- ------------ --------------- ----- ------------ --------------- 5298 72 2.808115 3 H s 87 2.808115 4 H s 5299 102 -2.808115 5 H s 117 -2.808115 6 H s 5300 21 1.799117 1 C dxy 56 1.799117 2 C dxy 5301 20 -1.640207 1 C dxx 23 -1.640207 1 C dyy 5302 55 1.640207 2 C dxx 58 1.640207 2 C dyy 5303 5304 Vector 112 Occ=0.000000D+00 E= 5.174688D+00 Symmetry=e 5305 MO Center= 8.9D-16, 5.7D-16, -8.3D-02, r^2= 2.8D+00 5306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5307 ----- ------------ --------------- ----- ------------ --------------- 5308 9 1.898166 1 C py 72 -1.890969 3 H s 5309 87 1.890969 4 H s 44 -1.783514 2 C py 5310 102 -1.622397 5 H s 117 1.622397 6 H s 5311 62 1.531208 2 C fxxy 27 -1.519982 1 C fxxy 5312 8 -0.890639 1 C px 82 -0.887293 3 H dxz 5313 5314 Vector 113 Occ=0.000000D+00 E= 5.174688D+00 Symmetry=e 5315 MO Center= -2.9D-15, -2.8D-16, 8.3D-02, r^2= 2.8D+00 5316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5317 ----- ------------ --------------- ----- ------------ --------------- 5318 43 -1.898166 2 C px 102 -1.890969 5 H s 5319 117 1.890969 6 H s 8 1.783514 1 C px 5320 72 1.622397 3 H s 87 -1.622397 4 H s 5321 29 -1.531208 1 C fxyy 64 1.519982 2 C fxyy 5322 44 -0.890639 2 C py 114 0.887293 5 H dyz 5323 5324 Vector 114 Occ=0.000000D+00 E= 5.229973D+00 Symmetry=a1 5325 MO Center= -2.6D-16, -1.2D-15, -2.1D-14, r^2= 2.7D+00 5326 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5327 ----- ------------ --------------- ----- ------------ --------------- 5328 30 1.314556 1 C fxyz 65 1.314556 2 C fxyz 5329 21 0.915482 1 C dxy 56 -0.915482 2 C dxy 5330 25 0.906807 1 C dzz 60 0.906807 2 C dzz 5331 35 -0.816853 1 C fzzz 70 0.816853 2 C fzzz 5332 81 0.689623 3 H dxy 96 0.689623 4 H dxy 5333 5334 Vector 115 Occ=0.000000D+00 E= 5.284398D+00 Symmetry=a2 5335 MO Center= 1.5D-16, 1.5D-16, 1.4D-16, r^2= 2.3D+00 5336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5337 ----- ------------ --------------- ----- ------------ --------------- 5338 28 1.851723 1 C fxxz 33 -1.851723 1 C fyyz 5339 63 1.851723 2 C fxxz 68 -1.851723 2 C fyyz 5340 80 -0.535537 3 H dxx 83 0.535537 3 H dyy 5341 95 -0.535537 4 H dxx 98 0.535537 4 H dyy 5342 110 0.535537 5 H dxx 113 -0.535537 5 H dyy 5343 5344 Vector 116 Occ=0.000000D+00 E= 5.551900D+00 Symmetry=b2 5345 MO Center= -1.7D-13, -4.4D-14, -5.1D-14, r^2= 2.8D+00 5346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5347 ----- ------------ --------------- ----- ------------ --------------- 5348 10 4.773048 1 C pz 45 4.773048 2 C pz 5349 72 3.742041 3 H s 87 3.742041 4 H s 5350 102 -3.742041 5 H s 117 -3.742041 6 H s 5351 4 3.146878 1 C s 39 -3.146878 2 C s 5352 3 -2.142636 1 C s 38 2.142636 2 C s 5353 5354 Vector 117 Occ=0.000000D+00 E= 5.598890D+00 Symmetry=a1 5355 MO Center= -3.0D-15, -3.1D-15, -1.8D-14, r^2= 2.6D+00 5356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5357 ----- ------------ --------------- ----- ------------ --------------- 5358 30 1.665151 1 C fxyz 65 1.665151 2 C fxyz 5359 72 1.338707 3 H s 87 1.338707 4 H s 5360 102 1.338707 5 H s 117 1.338707 6 H s 5361 3 -1.031577 1 C s 38 -1.031577 2 C s 5362 81 -0.924320 3 H dxy 96 -0.924320 4 H dxy 5363 5364 Vector 118 Occ=0.000000D+00 E= 5.885270D+00 Symmetry=e 5365 MO Center= -3.7D-15, -7.0D-15, 7.3D-01, r^2= 1.6D+00 5366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5367 ----- ------------ --------------- ----- ------------ --------------- 5368 43 6.796786 2 C px 44 6.811623 2 C py 5369 102 4.397951 5 H s 117 -4.397951 6 H s 5370 69 -4.200420 2 C fyzz 66 -3.791250 2 C fxzz 5371 59 3.252223 2 C dyz 57 3.136561 2 C dxz 5372 34 1.870034 1 C fyzz 67 -1.391154 2 C fyyy 5373 5374 Vector 119 Occ=0.000000D+00 E= 5.885270D+00 Symmetry=e 5375 MO Center= -3.2D-15, 9.1D-15, -7.3D-01, r^2= 1.6D+00 5376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5377 ----- ------------ --------------- ----- ------------ --------------- 5378 8 6.811623 1 C px 9 -6.796786 1 C py 5379 72 4.397951 3 H s 87 -4.397951 4 H s 5380 31 -4.200420 1 C fxzz 34 3.791250 1 C fyzz 5381 22 -3.252223 1 C dxz 24 3.136561 1 C dyz 5382 66 1.870034 2 C fxzz 26 -1.391154 1 C fxxx 5383 5384 Vector 120 Occ=0.000000D+00 E= 6.201395D+00 Symmetry=b2 5385 MO Center= -2.0D-13, -6.6D-14, -1.5D-16, r^2= 2.3D+00 5386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5387 ----- ------------ --------------- ----- ------------ --------------- 5388 25 2.057308 1 C dzz 60 -2.057308 2 C dzz 5389 30 -2.011170 1 C fxyz 65 2.011170 2 C fxyz 5390 72 -1.595657 3 H s 87 -1.595657 4 H s 5391 102 1.595657 5 H s 117 1.595657 6 H s 5392 28 1.541435 1 C fxxz 33 1.541435 1 C fyyz 5393 5394 Vector 121 Occ=0.000000D+00 E= 6.218310D+00 Symmetry=e 5395 MO Center= -9.1D-15, -4.4D-14, 8.7D-01, r^2= 1.7D+00 5396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5397 ----- ------------ --------------- ----- ------------ --------------- 5398 43 13.490918 2 C px 44 13.154716 2 C py 5399 102 8.072264 5 H s 117 -8.072264 6 H s 5400 59 5.990564 2 C dyz 57 5.915844 2 C dxz 5401 61 -4.496919 2 C fxxx 67 -4.375846 2 C fyyy 5402 8 3.479012 1 C px 64 -3.431058 2 C fxyy 5403 5404 Vector 122 Occ=0.000000D+00 E= 6.218310D+00 Symmetry=e 5405 MO Center= 2.3D-14, -3.0D-14, -8.7D-01, r^2= 1.7D+00 5406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5407 ----- ------------ --------------- ----- ------------ --------------- 5408 9 -13.490918 1 C py 8 13.154716 1 C px 5409 72 8.072264 3 H s 87 -8.072264 4 H s 5410 22 -5.990564 1 C dxz 24 5.915844 1 C dyz 5411 32 4.496919 1 C fyyy 26 -4.375846 1 C fxxx 5412 44 -3.479012 2 C py 27 3.431058 1 C fxxy 5413 5414 Vector 123 Occ=0.000000D+00 E= 6.693580D+00 Symmetry=e 5415 MO Center= 3.6D-15, 9.0D-15, 9.1D-01, r^2= 1.4D+00 5416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5417 ----- ------------ --------------- ----- ------------ --------------- 5418 43 6.139401 2 C px 44 6.099311 2 C py 5419 66 -4.016917 2 C fxzz 69 -3.979026 2 C fyzz 5420 64 -3.564374 2 C fxyy 62 -3.533920 2 C fxxy 5421 61 -2.957582 2 C fxxx 67 -2.949624 2 C fyyy 5422 102 2.476513 5 H s 117 -2.476513 6 H s 5423 5424 Vector 124 Occ=0.000000D+00 E= 6.693580D+00 Symmetry=e 5425 MO Center= 4.1D-15, -2.8D-15, -9.1D-01, r^2= 1.4D+00 5426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5427 ----- ------------ --------------- ----- ------------ --------------- 5428 9 -6.139401 1 C py 8 6.099311 1 C px 5429 34 4.016917 1 C fyzz 31 -3.979026 1 C fxzz 5430 27 3.564374 1 C fxxy 29 -3.533920 1 C fxyy 5431 26 -2.949624 1 C fxxx 32 2.957582 1 C fyyy 5432 72 2.476513 3 H s 87 -2.476513 4 H s 5433 5434 Vector 125 Occ=0.000000D+00 E= 7.123413D+00 Symmetry=a1 5435 MO Center= 2.7D-15, 9.9D-16, -7.6D-14, r^2= 2.3D+00 5436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5437 ----- ------------ --------------- ----- ------------ --------------- 5438 10 7.453224 1 C pz 45 -7.453224 2 C pz 5439 28 -4.786161 1 C fxxz 33 -4.786161 1 C fyyz 5440 63 4.786161 2 C fxxz 68 4.786161 2 C fyyz 5441 72 3.243929 3 H s 87 3.243929 4 H s 5442 102 3.243929 5 H s 117 3.243929 6 H s 5443 5444 Vector 126 Occ=0.000000D+00 E= 7.813796D+00 Symmetry=b2 5445 MO Center= -1.6D-14, 9.7D-15, 7.0D-15, r^2= 2.0D+00 5446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5447 ----- ------------ --------------- ----- ------------ --------------- 5448 10 18.504916 1 C pz 45 18.504916 2 C pz 5449 35 -6.150581 1 C fzzz 70 -6.150581 2 C fzzz 5450 28 -5.369406 1 C fxxz 33 -5.369406 1 C fyyz 5451 63 -5.369406 2 C fxxz 68 -5.369406 2 C fyyz 5452 25 5.019962 1 C dzz 60 -5.019962 2 C dzz 5453 5454 Vector 127 Occ=0.000000D+00 E= 8.045261D+00 Symmetry=a1 5455 MO Center= 6.7D-16, 3.8D-16, -3.5D-13, r^2= 1.3D+00 5456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5457 ----- ------------ --------------- ----- ------------ --------------- 5458 2 6.117691 1 C s 37 6.117691 2 C s 5459 4 2.689504 1 C s 39 2.689504 2 C s 5460 14 -2.596600 1 C dxx 17 -2.596600 1 C dyy 5461 19 -2.597719 1 C dzz 49 -2.596600 2 C dxx 5462 52 -2.596600 2 C dyy 54 -2.597719 2 C dzz 5463 5464 Vector 128 Occ=0.000000D+00 E= 8.299313D+00 Symmetry=b2 5465 MO Center= -4.2D-16, -8.0D-16, 3.1D-13, r^2= 1.3D+00 5466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5467 ----- ------------ --------------- ----- ------------ --------------- 5468 2 6.637238 1 C s 37 -6.637238 2 C s 5469 4 4.647922 1 C s 39 -4.647922 2 C s 5470 14 -2.731924 1 C dxx 17 -2.731924 1 C dyy 5471 49 2.731924 2 C dxx 52 2.731924 2 C dyy 5472 20 -2.674498 1 C dxx 23 -2.674498 1 C dyy 5473 5474 Vector 129 Occ=0.000000D+00 E= 1.778080D+01 Symmetry=b2 5475 MO Center= 1.9D-14, -5.6D-15, 6.1D-14, r^2= 2.3D+00 5476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5477 ----- ------------ --------------- ----- ------------ --------------- 5478 2 15.493681 1 C s 37 -15.493681 2 C s 5479 1 7.729551 1 C s 36 -7.729551 2 C s 5480 72 -6.137551 3 H s 87 -6.137551 4 H s 5481 102 6.137551 5 H s 117 6.137551 6 H s 5482 4 6.037259 1 C s 39 -6.037259 2 C s 5483 5484 Vector 130 Occ=0.000000D+00 E= 1.818397D+01 Symmetry=a1 5485 MO Center= -2.6D-14, -4.5D-14, -9.9D-14, r^2= 2.6D+00 5486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5487 ----- ------------ --------------- ----- ------------ --------------- 5488 2 15.822010 1 C s 37 15.822010 2 C s 5489 10 -10.798490 1 C pz 45 10.798490 2 C pz 5490 72 -7.953953 3 H s 87 -7.953953 4 H s 5491 102 -7.953953 5 H s 117 -7.953953 6 H s 5492 1 7.831115 1 C s 36 7.831115 2 C s 5493 5494 5495 DFT Final Beta Molecular Orbital Analysis 5496 ----------------------------------------- 5497 5498 Vector 1 Occ=1.000000D+00 E=-1.147892D+01 Symmetry=a1 5499 MO Center= -2.7D-18, 7.6D-19, 3.7D-16, r^2= 5.5D-01 5500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5501 ----- ------------ --------------- ----- ------------ --------------- 5502 1 0.691735 1 C s 36 0.691735 2 C s 5503 3 0.032369 1 C s 38 0.032369 2 C s 5504 5505 Vector 2 Occ=1.000000D+00 E=-1.147792D+01 Symmetry=b2 5506 MO Center= 7.2D-18, 6.6D-18, -4.4D-16, r^2= 5.5D-01 5507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5508 ----- ------------ --------------- ----- ------------ --------------- 5509 1 0.690662 1 C s 36 -0.690662 2 C s 5510 3 0.032028 1 C s 38 -0.032028 2 C s 5511 5512 Vector 3 Occ=1.000000D+00 E=-1.206274D+00 Symmetry=a1 5513 MO Center= -1.5D-18, -3.0D-18, -1.9D-16, r^2= 1.0D+00 5514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5515 ----- ------------ --------------- ----- ------------ --------------- 5516 2 0.363811 1 C s 37 0.363811 2 C s 5517 4 0.090621 1 C s 39 0.090621 2 C s 5518 3 0.087442 1 C s 38 0.087442 2 C s 5519 7 0.059852 1 C pz 42 -0.059852 2 C pz 5520 10 0.056762 1 C pz 45 -0.056762 2 C pz 5521 5522 Vector 4 Occ=1.000000D+00 E=-9.781692D-01 Symmetry=b2 5523 MO Center= 1.3D-17, -3.2D-18, 7.1D-17, r^2= 2.0D+00 5524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5525 ----- ------------ --------------- ----- ------------ --------------- 5526 2 0.318318 1 C s 37 -0.318318 2 C s 5527 4 0.111411 1 C s 39 -0.111411 2 C s 5528 10 -0.096974 1 C pz 45 -0.096974 2 C pz 5529 72 0.096308 3 H s 87 0.096308 4 H s 5530 102 -0.096308 5 H s 117 -0.096308 6 H s 5531 5532 Vector 5 Occ=1.000000D+00 E=-7.709863D-01 Symmetry=a1 5533 MO Center= 1.5D-17, -1.8D-18, -2.1D-16, r^2= 1.7D+00 5534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5535 ----- ------------ --------------- ----- ------------ --------------- 5536 10 0.280172 1 C pz 45 -0.280172 2 C pz 5537 7 0.236874 1 C pz 42 -0.236874 2 C pz 5538 72 -0.094358 3 H s 87 -0.094358 4 H s 5539 102 -0.094358 5 H s 117 -0.094358 6 H s 5540 13 0.083384 1 C pz 48 -0.083384 2 C pz 5541 5542 Vector 6 Occ=1.000000D+00 E=-7.595030D-01 Symmetry=e 5543 MO Center= 1.6D-15, 1.7D-15, 8.7D-01, r^2= 1.1D+00 5544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5545 ----- ------------ --------------- ----- ------------ --------------- 5546 43 0.224964 2 C px 44 0.218721 2 C py 5547 40 0.198152 2 C px 41 0.193651 2 C py 5548 102 -0.186471 5 H s 117 0.186471 6 H s 5549 101 -0.134223 5 H s 116 0.134223 6 H s 5550 46 0.095150 2 C px 47 0.093528 2 C py 5551 5552 Vector 7 Occ=1.000000D+00 E=-7.595030D-01 Symmetry=e 5553 MO Center= -1.0D-15, 6.8D-16, -8.7D-01, r^2= 1.1D+00 5554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5555 ----- ------------ --------------- ----- ------------ --------------- 5556 9 -0.224964 1 C py 8 0.218721 1 C px 5557 6 -0.198152 1 C py 5 0.193651 1 C px 5558 72 -0.186471 3 H s 87 0.186471 4 H s 5559 71 -0.134223 3 H s 86 0.134223 4 H s 5560 12 -0.095150 1 C py 11 0.093528 1 C px 5561 5562 Vector 8 Occ=1.000000D+00 E=-7.424039D-02 Symmetry=a1 5563 MO Center= -1.3D-14, 2.0D-15, -5.6D-16, r^2= 6.5D+00 5564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5565 ----- ------------ --------------- ----- ------------ --------------- 5566 4 1.409129 1 C s 39 1.409129 2 C s 5567 73 -1.031438 3 H s 88 -1.031438 4 H s 5568 103 -1.031438 5 H s 118 -1.031438 6 H s 5569 13 -0.530321 1 C pz 48 0.530321 2 C pz 5570 2 0.189974 1 C s 37 0.189974 2 C s 5571 5572 Vector 9 Occ=0.000000D+00 E=-8.471960D-02 Symmetry=e 5573 MO Center= 4.2D-16, -1.2D-16, 2.6D-01, r^2= 2.0D+00 5574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5575 ----- ------------ --------------- ----- ------------ --------------- 5576 47 0.345017 2 C py 46 -0.307395 2 C px 5577 12 -0.231734 1 C py 44 0.199725 2 C py 5578 41 0.181822 2 C py 43 -0.176120 2 C px 5579 11 -0.170749 1 C px 40 -0.157141 2 C px 5580 9 -0.135063 1 C py 6 -0.124559 1 C py 5581 5582 Vector 10 Occ=0.000000D+00 E=-8.471960D-02 Symmetry=e 5583 MO Center= -1.1D-15, -2.3D-15, -2.6D-01, r^2= 2.0D+00 5584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5585 ----- ------------ --------------- ----- ------------ --------------- 5586 11 0.345017 1 C px 12 0.307395 1 C py 5587 46 -0.231734 2 C px 8 0.199725 1 C px 5588 5 0.181822 1 C px 9 0.176120 1 C py 5589 47 0.170749 2 C py 6 0.157141 1 C py 5590 43 -0.135063 2 C px 40 -0.124559 2 C px 5591 5592 Vector 11 Occ=0.000000D+00 E= 9.425827D-02 Symmetry=b2 5593 MO Center= 2.4D-16, 3.0D-16, -2.2D-15, r^2= 7.4D+00 5594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5595 ----- ------------ --------------- ----- ------------ --------------- 5596 4 2.872136 1 C s 39 -2.872136 2 C s 5597 73 -1.149217 3 H s 88 -1.149217 4 H s 5598 103 1.149217 5 H s 118 1.149217 6 H s 5599 2 0.212704 1 C s 37 -0.212704 2 C s 5600 20 -0.202212 1 C dxx 23 -0.202212 1 C dyy 5601 5602 Vector 12 Occ=0.000000D+00 E= 1.411999D-01 Symmetry=e 5603 MO Center= 1.1D-15, -4.1D-15, 9.1D-02, r^2= 7.6D+00 5604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5605 ----- ------------ --------------- ----- ------------ --------------- 5606 103 -1.606306 5 H s 118 1.606306 6 H s 5607 73 1.506376 3 H s 88 -1.506376 4 H s 5608 46 -1.075580 2 C px 11 1.042767 1 C px 5609 47 -0.545035 2 C py 12 -0.477027 1 C py 5610 44 -0.230620 2 C py 9 -0.229429 1 C py 5611 5612 Vector 13 Occ=0.000000D+00 E= 1.411999D-01 Symmetry=e 5613 MO Center= 1.7D-15, 1.0D-16, -9.1D-02, r^2= 7.6D+00 5614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5615 ----- ------------ --------------- ----- ------------ --------------- 5616 73 1.606306 3 H s 88 -1.606306 4 H s 5617 103 1.506376 5 H s 118 -1.506376 6 H s 5618 12 -1.075580 1 C py 47 1.042767 2 C py 5619 11 0.545035 1 C px 46 0.477027 2 C px 5620 8 0.230620 1 C px 43 0.229429 2 C px 5621 5622 Vector 14 Occ=0.000000D+00 E= 2.366916D-01 Symmetry=b2 5623 MO Center= 3.8D-15, -2.7D-15, -1.6D-14, r^2= 5.0D+00 5624 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5625 ----- ------------ --------------- ----- ------------ --------------- 5626 13 3.138030 1 C pz 48 3.138030 2 C pz 5627 4 2.177239 1 C s 39 -2.177239 2 C s 5628 73 0.880779 3 H s 88 0.880779 4 H s 5629 103 -0.880779 5 H s 118 -0.880779 6 H s 5630 72 0.344527 3 H s 87 0.344527 4 H s 5631 5632 Vector 15 Occ=0.000000D+00 E= 2.700815D-01 Symmetry=a1 5633 MO Center= 4.7D-16, 4.3D-16, -5.3D-15, r^2= 5.3D+00 5634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5635 ----- ------------ --------------- ----- ------------ --------------- 5636 4 1.553826 1 C s 39 1.553826 2 C s 5637 13 0.997715 1 C pz 48 -0.997715 2 C pz 5638 10 -0.594757 1 C pz 45 0.594757 2 C pz 5639 20 -0.506103 1 C dxx 23 -0.506103 1 C dyy 5640 55 -0.506103 2 C dxx 58 -0.506103 2 C dyy 5641 5642 Vector 16 Occ=0.000000D+00 E= 3.742685D-01 Symmetry=e 5643 MO Center= 6.2D-15, 5.9D-15, 1.5D-01, r^2= 4.6D+00 5644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5645 ----- ------------ --------------- ----- ------------ --------------- 5646 46 0.958412 2 C px 44 0.917180 2 C py 5647 11 0.805919 1 C px 9 -0.766608 1 C py 5648 47 -0.717481 2 C py 43 -0.704777 2 C px 5649 73 0.682400 3 H s 88 -0.682400 4 H s 5650 103 0.530006 5 H s 118 -0.530006 6 H s 5651 5652 Vector 17 Occ=0.000000D+00 E= 3.742685D-01 Symmetry=e 5653 MO Center= -1.2D-15, -2.4D-15, -1.5D-01, r^2= 4.6D+00 5654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5655 ----- ------------ --------------- ----- ------------ --------------- 5656 12 -0.958412 1 C py 8 0.917180 1 C px 5657 47 -0.805919 2 C py 43 -0.766608 2 C px 5658 11 -0.717481 1 C px 9 0.704777 1 C py 5659 103 -0.682400 5 H s 118 0.682400 6 H s 5660 73 0.530006 3 H s 88 -0.530006 4 H s 5661 5662 Vector 18 Occ=0.000000D+00 E= 3.750842D-01 Symmetry=b2 5663 MO Center= 1.2D-15, -9.3D-17, 1.6D-15, r^2= 3.2D+00 5664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5665 ----- ------------ --------------- ----- ------------ --------------- 5666 4 5.857443 1 C s 39 -5.857443 2 C s 5667 13 1.096382 1 C pz 48 1.096382 2 C pz 5668 72 -1.064491 3 H s 87 -1.064491 4 H s 5669 102 1.064491 5 H s 117 1.064491 6 H s 5670 25 -0.692746 1 C dzz 60 0.692746 2 C dzz 5671 5672 Vector 19 Occ=0.000000D+00 E= 3.844136D-01 Symmetry=a1 5673 MO Center= 2.7D-15, 3.3D-15, 1.8D-14, r^2= 5.0D+00 5674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5675 ----- ------------ --------------- ----- ------------ --------------- 5676 4 5.018329 1 C s 39 5.018329 2 C s 5677 13 -1.113217 1 C pz 48 1.113217 2 C pz 5678 73 -1.093667 3 H s 88 -1.093667 4 H s 5679 103 -1.093667 5 H s 118 -1.093667 6 H s 5680 72 -1.063280 3 H s 87 -1.063280 4 H s 5681 5682 Vector 20 Occ=0.000000D+00 E= 4.115501D-01 Symmetry=e 5683 MO Center= -3.8D-16, -9.9D-16, 1.2D-02, r^2= 3.8D+00 5684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5685 ----- ------------ --------------- ----- ------------ --------------- 5686 46 -2.183702 2 C px 11 2.101388 1 C px 5687 102 -1.376104 5 H s 117 1.376104 6 H s 5688 72 1.280932 3 H s 87 -1.280932 4 H s 5689 47 -1.225777 2 C py 12 -1.072291 1 C py 5690 103 -0.755451 5 H s 118 0.755451 6 H s 5691 5692 Vector 21 Occ=0.000000D+00 E= 4.115501D-01 Symmetry=e 5693 MO Center= -3.1D-16, 3.4D-15, -1.2D-02, r^2= 3.8D+00 5694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5695 ----- ------------ --------------- ----- ------------ --------------- 5696 12 2.183702 1 C py 47 -2.101388 2 C py 5697 72 -1.376104 3 H s 87 1.376104 4 H s 5698 102 -1.280932 5 H s 117 1.280932 6 H s 5699 11 -1.225777 1 C px 46 -1.072291 2 C px 5700 73 -0.755451 3 H s 88 0.755451 4 H s 5701 5702 Vector 22 Occ=0.000000D+00 E= 4.873061D-01 Symmetry=b2 5703 MO Center= -8.4D-17, 9.1D-15, -9.6D-14, r^2= 6.2D+00 5704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5705 ----- ------------ --------------- ----- ------------ --------------- 5706 4 10.286064 1 C s 39 -10.286064 2 C s 5707 13 1.545156 1 C pz 48 1.545156 2 C pz 5708 73 -1.383855 3 H s 88 -1.383855 4 H s 5709 103 1.383855 5 H s 118 1.383855 6 H s 5710 20 -1.044848 1 C dxx 23 -1.044848 1 C dyy 5711 5712 Vector 23 Occ=0.000000D+00 E= 4.981959D-01 Symmetry=a1 5713 MO Center= -2.0D-15, -3.0D-15, 4.5D-14, r^2= 6.2D+00 5714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5715 ----- ------------ --------------- ----- ------------ --------------- 5716 4 4.817699 1 C s 39 4.817699 2 C s 5717 73 -1.690088 3 H s 88 -1.690088 4 H s 5718 103 -1.690088 5 H s 118 -1.690088 6 H s 5719 13 -1.247288 1 C pz 48 1.247288 2 C pz 5720 21 -0.730314 1 C dxy 56 0.730314 2 C dxy 5721 5722 Vector 24 Occ=0.000000D+00 E= 5.372604D-01 Symmetry=e 5723 MO Center= 2.8D-15, -1.3D-15, -1.1D+00, r^2= 4.3D+00 5724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5725 ----- ------------ --------------- ----- ------------ --------------- 5726 73 2.925949 3 H s 88 -2.925949 4 H s 5727 11 2.859180 1 C px 12 -2.817706 1 C py 5728 24 0.909628 1 C dyz 22 -0.897552 1 C dxz 5729 46 -0.765326 2 C px 72 0.730840 3 H s 5730 87 -0.730840 4 H s 47 0.591845 2 C py 5731 5732 Vector 25 Occ=0.000000D+00 E= 5.372604D-01 Symmetry=e 5733 MO Center= 5.1D-15, 9.4D-15, 1.1D+00, r^2= 4.3D+00 5734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5735 ----- ------------ --------------- ----- ------------ --------------- 5736 103 2.925949 5 H s 118 -2.925949 6 H s 5737 47 2.859180 2 C py 46 2.817706 2 C px 5738 57 0.909628 2 C dxz 59 0.897552 2 C dyz 5739 12 -0.765326 1 C py 102 0.730840 5 H s 5740 117 -0.730840 6 H s 11 -0.591845 1 C px 5741 5742 Vector 26 Occ=0.000000D+00 E= 5.499882D-01 Symmetry=b1 5743 MO Center= 1.3D-16, -5.0D-17, 2.1D-16, r^2= 2.4D+00 5744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5745 ----- ------------ --------------- ----- ------------ --------------- 5746 20 0.401791 1 C dxx 23 -0.401791 1 C dyy 5747 55 0.401791 2 C dxx 58 -0.401791 2 C dyy 5748 77 -0.124219 3 H px 78 -0.124219 3 H py 5749 92 0.124219 4 H px 93 0.124219 4 H py 5750 107 -0.124219 5 H px 108 0.124219 5 H py 5751 5752 Vector 27 Occ=0.000000D+00 E= 5.671666D-01 Symmetry=b2 5753 MO Center= 7.6D-16, -4.0D-15, 7.4D-15, r^2= 4.5D+00 5754 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5755 ----- ------------ --------------- ----- ------------ --------------- 5756 4 7.270652 1 C s 39 -7.270652 2 C s 5757 13 4.817698 1 C pz 48 4.817698 2 C pz 5758 73 1.117857 3 H s 88 1.117857 4 H s 5759 103 -1.117857 5 H s 118 -1.117857 6 H s 5760 72 -0.538234 3 H s 87 -0.538234 4 H s 5761 5762 Vector 28 Occ=0.000000D+00 E= 7.012679D-01 Symmetry=a2 5763 MO Center= 2.2D-16, 1.8D-16, -1.1D-16, r^2= 3.2D+00 5764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5765 ----- ------------ --------------- ----- ------------ --------------- 5766 77 0.300570 3 H px 78 0.300570 3 H py 5767 92 -0.300570 4 H px 93 -0.300570 4 H py 5768 107 -0.300570 5 H px 108 0.300570 5 H py 5769 122 0.300570 6 H px 123 -0.300570 6 H py 5770 20 -0.195986 1 C dxx 23 0.195986 1 C dyy 5771 5772 Vector 29 Occ=0.000000D+00 E= 8.910772D-01 Symmetry=b2 5773 MO Center= 2.9D-15, -4.3D-16, 8.0D-16, r^2= 3.4D+00 5774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5775 ----- ------------ --------------- ----- ------------ --------------- 5776 4 4.619459 1 C s 39 -4.619459 2 C s 5777 72 -1.264344 3 H s 87 -1.264344 4 H s 5778 102 1.264344 5 H s 117 1.264344 6 H s 5779 21 -1.223747 1 C dxy 56 -1.223747 2 C dxy 5780 20 -0.531063 1 C dxx 23 -0.531063 1 C dyy 5781 5782 Vector 30 Occ=0.000000D+00 E= 9.440111D-01 Symmetry=e 5783 MO Center= -1.1D-15, -4.6D-16, -3.4D-01, r^2= 3.4D+00 5784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5785 ----- ------------ --------------- ----- ------------ --------------- 5786 46 2.193803 2 C px 102 2.002243 5 H s 5787 117 -2.002243 6 H s 47 1.686311 2 C py 5788 11 -1.484274 1 C px 59 0.935225 2 C dyz 5789 24 -0.904468 1 C dyz 103 0.632177 5 H s 5790 118 -0.632177 6 H s 43 0.616257 2 C px 5791 5792 Vector 31 Occ=0.000000D+00 E= 9.440111D-01 Symmetry=e 5793 MO Center= -2.2D-15, 3.2D-15, 3.4D-01, r^2= 3.4D+00 5794 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5795 ----- ------------ --------------- ----- ------------ --------------- 5796 12 2.193803 1 C py 72 -2.002243 3 H s 5797 87 2.002243 4 H s 11 -1.686311 1 C px 5798 47 -1.484274 2 C py 22 0.935225 1 C dxz 5799 57 -0.904468 2 C dxz 73 -0.632177 3 H s 5800 88 0.632177 4 H s 9 0.616257 1 C py 5801 5802 Vector 32 Occ=0.000000D+00 E= 9.986188D-01 Symmetry=a1 5803 MO Center= 8.0D-16, 2.6D-16, 5.9D-15, r^2= 3.8D+00 5804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5805 ----- ------------ --------------- ----- ------------ --------------- 5806 4 2.628153 1 C s 39 2.628153 2 C s 5807 20 -1.453153 1 C dxx 23 -1.453153 1 C dyy 5808 55 -1.453153 2 C dxx 58 -1.453153 2 C dyy 5809 13 1.136612 1 C pz 48 -1.136612 2 C pz 5810 3 -0.779327 1 C s 38 -0.779327 2 C s 5811 5812 Vector 33 Occ=0.000000D+00 E= 1.006065D+00 Symmetry=e 5813 MO Center= -1.8D-16, 1.8D-15, 7.0D-01, r^2= 3.2D+00 5814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5815 ----- ------------ --------------- ----- ------------ --------------- 5816 102 1.004129 5 H s 117 -1.004129 6 H s 5817 46 0.998540 2 C px 47 0.997124 2 C py 5818 57 0.750963 2 C dxz 109 -0.701818 5 H pz 5819 124 0.701818 6 H pz 22 0.629593 1 C dxz 5820 103 0.496980 5 H s 118 -0.496980 6 H s 5821 5822 Vector 34 Occ=0.000000D+00 E= 1.006065D+00 Symmetry=e 5823 MO Center= 1.6D-15, -2.0D-16, -7.0D-01, r^2= 3.2D+00 5824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5825 ----- ------------ --------------- ----- ------------ --------------- 5826 72 1.004129 3 H s 87 -1.004129 4 H s 5827 11 0.997124 1 C px 12 -0.998540 1 C py 5828 24 0.750963 1 C dyz 79 0.701818 3 H pz 5829 94 -0.701818 4 H pz 59 0.629593 2 C dyz 5830 73 0.496980 3 H s 88 -0.496980 4 H s 5831 5832 Vector 35 Occ=0.000000D+00 E= 1.086920D+00 Symmetry=b1 5833 MO Center= 3.7D-16, 7.1D-17, -2.9D-17, r^2= 3.4D+00 5834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5835 ----- ------------ --------------- ----- ------------ --------------- 5836 20 0.737146 1 C dxx 23 -0.737146 1 C dyy 5837 55 0.737146 2 C dxx 58 -0.737146 2 C dyy 5838 77 0.585062 3 H px 78 0.585062 3 H py 5839 92 -0.585062 4 H px 93 -0.585062 4 H py 5840 107 0.585062 5 H px 108 -0.585062 5 H py 5841 5842 Vector 36 Occ=0.000000D+00 E= 1.115671D+00 Symmetry=e 5843 MO Center= 2.5D-14, -2.7D-14, 6.5D-01, r^2= 3.1D+00 5844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5845 ----- ------------ --------------- ----- ------------ --------------- 5846 59 -1.129256 2 C dyz 57 1.053981 2 C dxz 5847 72 0.869038 3 H s 87 -0.869038 4 H s 5848 24 0.699504 1 C dyz 107 -0.700437 5 H px 5849 108 0.701269 5 H py 122 -0.700437 6 H px 5850 123 0.701269 6 H py 22 -0.570055 1 C dxz 5851 5852 Vector 37 Occ=0.000000D+00 E= 1.115671D+00 Symmetry=e 5853 MO Center= -3.6D-16, -1.4D-16, -6.5D-01, r^2= 3.1D+00 5854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5855 ----- ------------ --------------- ----- ------------ --------------- 5856 22 1.129256 1 C dxz 24 1.053981 1 C dyz 5857 102 -0.869038 5 H s 117 0.869038 6 H s 5858 57 -0.699504 2 C dxz 77 0.701269 3 H px 5859 78 0.700437 3 H py 92 0.701269 4 H px 5860 93 0.700437 4 H py 59 -0.570055 2 C dyz 5861 5862 Vector 38 Occ=0.000000D+00 E= 1.117537D+00 Symmetry=a1 5863 MO Center= -2.7D-14, 3.1D-14, -2.7D-14, r^2= 3.7D+00 5864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5865 ----- ------------ --------------- ----- ------------ --------------- 5866 4 3.306915 1 C s 39 3.306915 2 C s 5867 21 -1.555381 1 C dxy 56 1.555381 2 C dxy 5868 72 -1.109208 3 H s 87 -1.109208 4 H s 5869 102 -1.109208 5 H s 117 -1.109208 6 H s 5870 13 -0.895881 1 C pz 48 0.895881 2 C pz 5871 5872 Vector 39 Occ=0.000000D+00 E= 1.198547D+00 Symmetry=b2 5873 MO Center= 3.5D-16, -1.5D-15, 2.0D-14, r^2= 3.7D+00 5874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5875 ----- ------------ --------------- ----- ------------ --------------- 5876 4 6.093171 1 C s 39 -6.093171 2 C s 5877 13 3.891194 1 C pz 48 3.891194 2 C pz 5878 10 1.820328 1 C pz 45 1.820328 2 C pz 5879 25 1.636435 1 C dzz 60 -1.636435 2 C dzz 5880 20 -0.579367 1 C dxx 23 -0.579367 1 C dyy 5881 5882 Vector 40 Occ=0.000000D+00 E= 1.226469D+00 Symmetry=a1 5883 MO Center= -2.7D-15, 2.7D-15, -2.6D-14, r^2= 2.9D+00 5884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5885 ----- ------------ --------------- ----- ------------ --------------- 5886 4 3.774082 1 C s 39 3.774082 2 C s 5887 21 1.965281 1 C dxy 56 -1.965281 2 C dxy 5888 20 -1.925232 1 C dxx 23 -1.925232 1 C dyy 5889 55 -1.925232 2 C dxx 58 -1.925232 2 C dyy 5890 25 -1.784324 1 C dzz 60 -1.784324 2 C dzz 5891 5892 Vector 41 Occ=0.000000D+00 E= 1.320604D+00 Symmetry=b2 5893 MO Center= -5.6D-15, 9.0D-16, 2.9D-14, r^2= 3.9D+00 5894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5895 ----- ------------ --------------- ----- ------------ --------------- 5896 4 10.921819 1 C s 39 -10.921819 2 C s 5897 25 -3.131426 1 C dzz 60 3.131426 2 C dzz 5898 20 -2.350323 1 C dxx 23 -2.350323 1 C dyy 5899 55 2.350323 2 C dxx 58 2.350323 2 C dyy 5900 13 1.823763 1 C pz 48 1.823763 2 C pz 5901 5902 Vector 42 Occ=0.000000D+00 E= 1.327167D+00 Symmetry=e 5903 MO Center= -1.4D-15, 6.1D-16, 7.2D-03, r^2= 3.4D+00 5904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5905 ----- ------------ --------------- ----- ------------ --------------- 5906 24 3.966390 1 C dyz 22 -3.396601 1 C dxz 5907 72 3.265673 3 H s 87 -3.265673 4 H s 5908 59 2.569735 2 C dyz 57 -1.551833 2 C dxz 5909 9 -1.013200 1 C py 8 0.969920 1 C px 5910 77 0.897846 3 H px 92 0.897846 4 H px 5911 5912 Vector 43 Occ=0.000000D+00 E= 1.327167D+00 Symmetry=e 5913 MO Center= 1.2D-15, -1.0D-15, -7.2D-03, r^2= 3.4D+00 5914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5915 ----- ------------ --------------- ----- ------------ --------------- 5916 57 3.966390 2 C dxz 59 3.396601 2 C dyz 5917 102 3.265673 5 H s 117 -3.265673 6 H s 5918 22 2.569735 1 C dxz 24 1.551833 1 C dyz 5919 43 1.013200 2 C px 44 0.969920 2 C py 5920 108 0.897846 5 H py 123 0.897846 6 H py 5921 5922 Vector 44 Occ=0.000000D+00 E= 1.415351D+00 Symmetry=e 5923 MO Center= -1.9D-14, -1.3D-14, 7.2D-01, r^2= 3.9D+00 5924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5925 ----- ------------ --------------- ----- ------------ --------------- 5926 102 4.047642 5 H s 117 -4.047642 6 H s 5927 44 2.852054 2 C py 43 2.778988 2 C px 5928 57 2.645161 2 C dxz 59 2.604963 2 C dyz 5929 72 2.001521 3 H s 87 -2.001521 4 H s 5930 47 1.816820 2 C py 46 1.744936 2 C px 5931 5932 Vector 45 Occ=0.000000D+00 E= 1.415351D+00 Symmetry=e 5933 MO Center= 2.1D-14, -2.3D-14, -7.2D-01, r^2= 3.9D+00 5934 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5935 ----- ------------ --------------- ----- ------------ --------------- 5936 72 4.047642 3 H s 87 -4.047642 4 H s 5937 8 2.852054 1 C px 9 -2.778988 1 C py 5938 24 2.645161 1 C dyz 22 -2.604963 1 C dxz 5939 102 -2.001521 5 H s 117 2.001521 6 H s 5940 11 1.816820 1 C px 12 -1.744936 1 C py 5941 5942 Vector 46 Occ=0.000000D+00 E= 1.428041D+00 Symmetry=a2 5943 MO Center= -3.5D-16, -1.1D-15, -8.9D-18, r^2= 3.2D+00 5944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5945 ----- ------------ --------------- ----- ------------ --------------- 5946 20 1.372118 1 C dxx 23 -1.372118 1 C dyy 5947 55 -1.372118 2 C dxx 58 1.372118 2 C dyy 5948 77 0.684247 3 H px 78 0.684247 3 H py 5949 92 -0.684247 4 H px 93 -0.684247 4 H py 5950 107 -0.684247 5 H px 108 0.684247 5 H py 5951 5952 Vector 47 Occ=0.000000D+00 E= 1.440297D+00 Symmetry=a1 5953 MO Center= 2.6D-15, -9.4D-16, 5.0D-15, r^2= 3.9D+00 5954 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5955 ----- ------------ --------------- ----- ------------ --------------- 5956 25 2.045074 1 C dzz 60 2.045074 2 C dzz 5957 10 -1.270163 1 C pz 45 1.270163 2 C pz 5958 77 -0.695291 3 H px 78 0.695291 3 H py 5959 92 0.695291 4 H px 93 -0.695291 4 H py 5960 107 -0.695291 5 H px 108 -0.695291 5 H py 5961 5962 Vector 48 Occ=0.000000D+00 E= 1.549464D+00 Symmetry=b2 5963 MO Center= 1.4D-15, -4.2D-15, -9.9D-15, r^2= 4.2D+00 5964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5965 ----- ------------ --------------- ----- ------------ --------------- 5966 13 2.028108 1 C pz 48 2.028108 2 C pz 5967 4 1.850572 1 C s 39 -1.850572 2 C s 5968 72 -1.617048 3 H s 87 -1.617048 4 H s 5969 102 1.617048 5 H s 117 1.617048 6 H s 5970 21 -1.038178 1 C dxy 56 -1.038178 2 C dxy 5971 5972 Vector 49 Occ=0.000000D+00 E= 1.624136D+00 Symmetry=a1 5973 MO Center= 9.5D-15, -4.3D-16, -4.8D-15, r^2= 3.9D+00 5974 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5975 ----- ------------ --------------- ----- ------------ --------------- 5976 4 2.904642 1 C s 39 2.904642 2 C s 5977 21 -1.561166 1 C dxy 56 1.561166 2 C dxy 5978 25 -0.899095 1 C dzz 60 -0.899095 2 C dzz 5979 2 0.885890 1 C s 37 0.885890 2 C s 5980 73 -0.850607 3 H s 88 -0.850607 4 H s 5981 5982 Vector 50 Occ=0.000000D+00 E= 1.659138D+00 Symmetry=b2 5983 MO Center= -9.6D-16, -3.6D-16, -4.2D-15, r^2= 3.6D+00 5984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5985 ----- ------------ --------------- ----- ------------ --------------- 5986 4 2.537896 1 C s 39 -2.537896 2 C s 5987 20 -2.243852 1 C dxx 21 2.241582 1 C dxy 5988 23 -2.243852 1 C dyy 55 2.243852 2 C dxx 5989 56 2.241582 2 C dxy 58 2.243852 2 C dyy 5990 10 1.865173 1 C pz 45 1.865173 2 C pz 5991 5992 Vector 51 Occ=0.000000D+00 E= 1.907122D+00 Symmetry=e 5993 MO Center= -5.1D-15, 1.8D-15, 5.7D-02, r^2= 2.8D+00 5994 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5995 ----- ------------ --------------- ----- ------------ --------------- 5996 43 2.575268 2 C px 72 2.358387 3 H s 5997 87 -2.358387 4 H s 44 -2.086709 2 C py 5998 8 1.961010 1 C px 102 1.625470 5 H s 5999 117 -1.625470 6 H s 9 1.252161 1 C py 6000 12 -1.239142 1 C py 47 1.201761 2 C py 6001 6002 Vector 52 Occ=0.000000D+00 E= 1.907122D+00 Symmetry=e 6003 MO Center= 3.7D-15, 1.1D-15, -5.7D-02, r^2= 2.8D+00 6004 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6005 ----- ------------ --------------- ----- ------------ --------------- 6006 9 2.575268 1 C py 102 2.358387 5 H s 6007 117 -2.358387 6 H s 8 2.086709 1 C px 6008 44 1.961010 2 C py 72 -1.625470 3 H s 6009 87 1.625470 4 H s 43 -1.252161 2 C px 6010 46 1.239142 2 C px 11 -1.201761 1 C px 6011 6012 Vector 53 Occ=0.000000D+00 E= 2.182800D+00 Symmetry=e 6013 MO Center= 4.1D-16, 2.7D-16, -4.7D-01, r^2= 2.6D+00 6014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6015 ----- ------------ --------------- ----- ------------ --------------- 6016 22 2.203937 1 C dxz 43 -2.178328 2 C px 6017 44 2.188503 2 C py 24 -2.155345 1 C dyz 6018 72 1.777826 3 H s 87 -1.777826 4 H s 6019 11 1.494933 1 C px 12 -1.485488 1 C py 6020 57 1.270993 2 C dxz 59 -1.184735 2 C dyz 6021 6022 Vector 54 Occ=0.000000D+00 E= 2.182800D+00 Symmetry=e 6023 MO Center= 8.0D-14, 7.7D-14, 4.7D-01, r^2= 2.6D+00 6024 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6025 ----- ------------ --------------- ----- ------------ --------------- 6026 59 2.203937 2 C dyz 8 2.188503 1 C px 6027 9 2.178328 1 C py 57 2.155345 2 C dxz 6028 102 -1.777826 5 H s 117 1.777826 6 H s 6029 47 -1.494933 2 C py 46 -1.485488 2 C px 6030 24 1.270993 1 C dyz 22 1.184735 1 C dxz 6031 6032 Vector 55 Occ=0.000000D+00 E= 2.194099D+00 Symmetry=a1 6033 MO Center= -8.4D-14, -8.5D-14, -4.4D-15, r^2= 3.3D+00 6034 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6035 ----- ------------ --------------- ----- ------------ --------------- 6036 72 2.941931 3 H s 87 2.941931 4 H s 6037 102 2.941931 5 H s 117 2.941931 6 H s 6038 25 -1.591343 1 C dzz 60 -1.591343 2 C dzz 6039 71 -0.777918 3 H s 86 -0.777918 4 H s 6040 101 -0.777918 5 H s 116 -0.777918 6 H s 6041 6042 Vector 56 Occ=0.000000D+00 E= 2.583019D+00 Symmetry=e 6043 MO Center= 1.4D-15, 1.9D-15, -6.7D-01, r^2= 1.4D+00 6044 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6045 ----- ------------ --------------- ----- ------------ --------------- 6046 72 4.319464 3 H s 87 -4.319464 4 H s 6047 8 4.091799 1 C px 9 -4.072419 1 C py 6048 22 -2.531651 1 C dxz 24 2.522294 1 C dyz 6049 78 -1.132103 3 H py 93 -1.132103 4 H py 6050 77 1.126396 3 H px 92 1.126396 4 H px 6051 6052 Vector 57 Occ=0.000000D+00 E= 2.583019D+00 Symmetry=e 6053 MO Center= -6.2D-16, 1.8D-15, 6.7D-01, r^2= 1.4D+00 6054 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6055 ----- ------------ --------------- ----- ------------ --------------- 6056 102 4.319464 5 H s 117 -4.319464 6 H s 6057 43 4.072419 2 C px 44 4.091799 2 C py 6058 57 2.522294 2 C dxz 59 2.531651 2 C dyz 6059 107 1.132103 5 H px 122 1.132103 6 H px 6060 108 1.126396 5 H py 123 1.126396 6 H py 6061 6062 Vector 58 Occ=0.000000D+00 E= 2.617402D+00 Symmetry=b2 6063 MO Center= 1.8D-15, -4.1D-15, -3.1D-14, r^2= 2.8D+00 6064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6065 ----- ------------ --------------- ----- ------------ --------------- 6066 4 5.185931 1 C s 39 -5.185931 2 C s 6067 72 4.155128 3 H s 87 4.155128 4 H s 6068 102 -4.155128 5 H s 117 -4.155128 6 H s 6069 20 -2.698035 1 C dxx 23 -2.698035 1 C dyy 6070 55 2.698035 2 C dxx 58 2.698035 2 C dyy 6071 6072 Vector 59 Occ=0.000000D+00 E= 2.731855D+00 Symmetry=b1 6073 MO Center= -1.6D-16, -1.5D-17, 2.3D-15, r^2= 1.9D+00 6074 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6075 ----- ------------ --------------- ----- ------------ --------------- 6076 28 0.645670 1 C fxxz 33 -0.645670 1 C fyyz 6077 63 -0.645670 2 C fxxz 68 0.645670 2 C fyyz 6078 14 -0.370792 1 C dxx 17 0.370792 1 C dyy 6079 49 -0.370792 2 C dxx 52 0.370792 2 C dyy 6080 77 -0.156651 3 H px 78 -0.156651 3 H py 6081 6082 Vector 60 Occ=0.000000D+00 E= 2.746709D+00 Symmetry=e 6083 MO Center= -1.2D-15, -6.4D-16, 2.4D-02, r^2= 1.7D+00 6084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6085 ----- ------------ --------------- ----- ------------ --------------- 6086 43 1.527896 2 C px 44 1.383615 2 C py 6087 69 -1.356106 2 C fyzz 66 -1.264288 2 C fxzz 6088 102 1.099245 5 H s 117 -1.099245 6 H s 6089 57 -0.772434 2 C dxz 59 -0.767312 2 C dyz 6090 109 -0.688261 5 H pz 124 0.688261 6 H pz 6091 6092 Vector 61 Occ=0.000000D+00 E= 2.746709D+00 Symmetry=e 6093 MO Center= 5.9D-16, -7.8D-16, -2.4D-02, r^2= 1.7D+00 6094 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6095 ----- ------------ --------------- ----- ------------ --------------- 6096 9 1.527896 1 C py 8 -1.383615 1 C px 6097 31 1.356106 1 C fxzz 34 -1.264288 1 C fyzz 6098 72 -1.099245 3 H s 87 1.099245 4 H s 6099 24 0.772434 1 C dyz 22 -0.767312 1 C dxz 6100 79 -0.688261 3 H pz 94 0.688261 4 H pz 6101 6102 Vector 62 Occ=0.000000D+00 E= 2.842121D+00 Symmetry=b2 6103 MO Center= 3.6D-15, 6.0D-15, 3.1D-14, r^2= 2.0D+00 6104 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6105 ----- ------------ --------------- ----- ------------ --------------- 6106 4 1.933086 1 C s 39 -1.933086 2 C s 6107 20 -1.446974 1 C dxx 23 -1.446974 1 C dyy 6108 55 1.446974 2 C dxx 58 1.446974 2 C dyy 6109 25 -1.407918 1 C dzz 60 1.407918 2 C dzz 6110 72 1.333621 3 H s 87 1.333621 4 H s 6111 6112 Vector 63 Occ=0.000000D+00 E= 2.871983D+00 Symmetry=a1 6113 MO Center= 1.3D-15, 9.3D-16, 1.1D-15, r^2= 1.7D+00 6114 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6115 ----- ------------ --------------- ----- ------------ --------------- 6116 72 1.244053 3 H s 87 1.244053 4 H s 6117 102 1.244053 5 H s 117 1.244053 6 H s 6118 10 1.235638 1 C pz 45 -1.235638 2 C pz 6119 25 -1.199899 1 C dzz 60 -1.199899 2 C dzz 6120 19 0.718542 1 C dzz 54 0.718542 2 C dzz 6121 6122 Vector 64 Occ=0.000000D+00 E= 2.934285D+00 Symmetry=b1 6123 MO Center= 2.1D-16, -1.5D-16, 2.2D-17, r^2= 1.3D+00 6124 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6125 ----- ------------ --------------- ----- ------------ --------------- 6126 28 1.253326 1 C fxxz 33 -1.253326 1 C fyyz 6127 63 -1.253326 2 C fxxz 68 1.253326 2 C fyyz 6128 20 -0.695464 1 C dxx 23 0.695464 1 C dyy 6129 55 -0.695464 2 C dxx 58 0.695464 2 C dyy 6130 14 0.445667 1 C dxx 17 -0.445667 1 C dyy 6131 6132 Vector 65 Occ=0.000000D+00 E= 2.945996D+00 Symmetry=b2 6133 MO Center= 5.2D-16, 2.8D-15, 1.2D-13, r^2= 2.1D+00 6134 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6135 ----- ------------ --------------- ----- ------------ --------------- 6136 25 1.843018 1 C dzz 60 -1.843018 2 C dzz 6137 21 1.772422 1 C dxy 56 1.772422 2 C dxy 6138 10 1.569074 1 C pz 45 1.569074 2 C pz 6139 30 -1.552519 1 C fxyz 65 1.552519 2 C fxyz 6140 13 1.394777 1 C pz 48 1.394777 2 C pz 6141 6142 Vector 66 Occ=0.000000D+00 E= 2.946720D+00 Symmetry=a2 6143 MO Center= 1.4D-17, -5.8D-18, -1.9D-15, r^2= 2.1D+00 6144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6145 ----- ------------ --------------- ----- ------------ --------------- 6146 28 0.611147 1 C fxxz 33 -0.611147 1 C fyyz 6147 63 0.611147 2 C fxxz 68 -0.611147 2 C fyyz 6148 20 0.487779 1 C dxx 23 -0.487779 1 C dyy 6149 55 -0.487779 2 C dxx 58 0.487779 2 C dyy 6150 14 -0.404432 1 C dxx 17 0.404432 1 C dyy 6151 6152 Vector 67 Occ=0.000000D+00 E= 3.002181D+00 Symmetry=e 6153 MO Center= 1.3D-16, -7.3D-17, -4.0D-01, r^2= 1.7D+00 6154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6155 ----- ------------ --------------- ----- ------------ --------------- 6156 102 1.857605 5 H s 117 -1.857605 6 H s 6157 44 1.435611 2 C py 43 1.417979 2 C px 6158 29 1.371236 1 C fxyy 27 1.224064 1 C fxxy 6159 59 0.901307 2 C dyz 66 -0.682803 2 C fxzz 6160 24 0.672759 1 C dyz 47 0.674985 2 C py 6161 6162 Vector 68 Occ=0.000000D+00 E= 3.002181D+00 Symmetry=e 6163 MO Center= 1.3D-15, 1.9D-16, 4.0D-01, r^2= 1.7D+00 6164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6165 ----- ------------ --------------- ----- ------------ --------------- 6166 72 1.857605 3 H s 87 -1.857605 4 H s 6167 8 1.435611 1 C px 9 -1.417979 1 C py 6168 62 -1.371236 2 C fxxy 64 1.224064 2 C fxyy 6169 22 -0.901307 1 C dxz 34 0.682803 1 C fyzz 6170 11 0.674985 1 C px 57 -0.672759 2 C dxz 6171 6172 Vector 69 Occ=0.000000D+00 E= 3.059760D+00 Symmetry=a1 6173 MO Center= -1.0D-14, -5.7D-15, -3.7D-14, r^2= 1.7D+00 6174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6175 ----- ------------ --------------- ----- ------------ --------------- 6176 72 3.197732 3 H s 87 3.197732 4 H s 6177 102 3.197732 5 H s 117 3.197732 6 H s 6178 10 2.271218 1 C pz 45 -2.271218 2 C pz 6179 20 -2.231982 1 C dxx 23 -2.231982 1 C dyy 6180 55 -2.231982 2 C dxx 58 -2.231982 2 C dyy 6181 6182 Vector 70 Occ=0.000000D+00 E= 3.106877D+00 Symmetry=e 6183 MO Center= 8.5D-16, 2.0D-15, 5.3D-01, r^2= 1.7D+00 6184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6185 ----- ------------ --------------- ----- ------------ --------------- 6186 57 2.547829 2 C dxz 59 2.089389 2 C dyz 6187 22 1.458345 1 C dxz 62 1.264523 2 C fxxy 6188 64 1.127039 2 C fxyy 51 -0.911104 2 C dxz 6189 53 -0.885408 2 C dyz 27 0.591525 1 C fxxy 6190 43 -0.580925 2 C px 34 0.548650 1 C fyzz 6191 6192 Vector 71 Occ=0.000000D+00 E= 3.106877D+00 Symmetry=e 6193 MO Center= 1.4D-15, -8.3D-16, -5.3D-01, r^2= 1.7D+00 6194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6195 ----- ------------ --------------- ----- ------------ --------------- 6196 24 2.547829 1 C dyz 22 -2.089389 1 C dxz 6197 59 1.458345 2 C dyz 29 1.264523 1 C fxyy 6198 27 -1.127039 1 C fxxy 18 -0.911104 1 C dyz 6199 16 0.885408 1 C dxz 64 0.591525 2 C fxyy 6200 9 0.580925 1 C py 66 0.548650 2 C fxzz 6201 6202 Vector 72 Occ=0.000000D+00 E= 3.165185D+00 Symmetry=a1 6203 MO Center= 3.8D-15, -2.0D-16, -4.4D-12, r^2= 1.5D+00 6204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6205 ----- ------------ --------------- ----- ------------ --------------- 6206 21 2.599349 1 C dxy 56 -2.599349 2 C dxy 6207 72 1.574384 3 H s 87 1.574384 4 H s 6208 102 1.574384 5 H s 117 1.574384 6 H s 6209 30 -1.107852 1 C fxyz 65 -1.107852 2 C fxyz 6210 28 1.094960 1 C fxxz 33 1.094960 1 C fyyz 6211 6212 Vector 73 Occ=0.000000D+00 E= 3.183617D+00 Symmetry=b2 6213 MO Center= 1.5D-16, 2.2D-15, 4.1D-12, r^2= 2.8D+00 6214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6215 ----- ------------ --------------- ----- ------------ --------------- 6216 25 2.308181 1 C dzz 60 -2.308181 2 C dzz 6217 72 -2.115091 3 H s 87 -2.115091 4 H s 6218 102 2.115091 5 H s 117 2.115091 6 H s 6219 13 1.459157 1 C pz 48 1.459157 2 C pz 6220 4 1.436597 1 C s 39 -1.436597 2 C s 6221 6222 Vector 74 Occ=0.000000D+00 E= 3.281105D+00 Symmetry=e 6223 MO Center= 4.6D-15, 5.8D-15, 2.1D-01, r^2= 2.5D+00 6224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6225 ----- ------------ --------------- ----- ------------ --------------- 6226 102 1.933445 5 H s 117 -1.933445 6 H s 6227 44 1.691828 2 C py 43 1.577176 2 C px 6228 24 -1.417670 1 C dyz 64 1.387919 2 C fxyy 6229 46 1.365524 2 C px 47 1.248262 2 C py 6230 62 1.205281 2 C fxxy 22 -1.124505 1 C dxz 6231 6232 Vector 75 Occ=0.000000D+00 E= 3.281105D+00 Symmetry=e 6233 MO Center= -7.5D-16, -3.3D-16, -2.1D-01, r^2= 2.5D+00 6234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6235 ----- ------------ --------------- ----- ------------ --------------- 6236 72 1.933445 3 H s 87 -1.933445 4 H s 6237 8 1.691828 1 C px 9 -1.577176 1 C py 6238 57 1.417670 2 C dxz 27 -1.387919 1 C fxxy 6239 12 -1.365524 1 C py 11 1.248262 1 C px 6240 29 1.205281 1 C fxyy 59 -1.124505 2 C dyz 6241 6242 Vector 76 Occ=0.000000D+00 E= 3.298319D+00 Symmetry=a2 6243 MO Center= 1.8D-16, -3.3D-16, -3.9D-16, r^2= 1.9D+00 6244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6245 ----- ------------ --------------- ----- ------------ --------------- 6246 20 0.900515 1 C dxx 23 -0.900515 1 C dyy 6247 55 -0.900515 2 C dxx 58 0.900515 2 C dyy 6248 28 -0.846675 1 C fxxz 33 0.846675 1 C fyyz 6249 63 -0.846675 2 C fxxz 68 0.846675 2 C fyyz 6250 14 -0.495303 1 C dxx 17 0.495303 1 C dyy 6251 6252 Vector 77 Occ=0.000000D+00 E= 3.362092D+00 Symmetry=e 6253 MO Center= -6.0D-15, 8.2D-15, -1.3D-02, r^2= 2.5D+00 6254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6255 ----- ------------ --------------- ----- ------------ --------------- 6256 24 -2.882757 1 C dyz 22 2.657223 1 C dxz 6257 72 -2.055896 3 H s 87 2.055896 4 H s 6258 59 -1.706726 2 C dyz 9 1.634152 1 C py 6259 8 -1.539771 1 C px 29 -1.314686 1 C fxyy 6260 57 1.289754 2 C dxz 66 -1.235057 2 C fxzz 6261 6262 Vector 78 Occ=0.000000D+00 E= 3.362092D+00 Symmetry=e 6263 MO Center= -3.0D-15, -3.3D-15, 1.3D-02, r^2= 2.5D+00 6264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6265 ----- ------------ --------------- ----- ------------ --------------- 6266 57 2.882757 2 C dxz 59 2.657223 2 C dyz 6267 102 2.055896 5 H s 117 -2.055896 6 H s 6268 22 1.706726 1 C dxz 43 1.634152 2 C px 6269 44 1.539771 2 C py 62 1.314686 2 C fxxy 6270 24 1.289754 1 C dyz 34 1.235057 1 C fyzz 6271 6272 Vector 79 Occ=0.000000D+00 E= 3.464794D+00 Symmetry=b1 6273 MO Center= 4.2D-16, 2.4D-16, -4.7D-18, r^2= 2.9D+00 6274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6275 ----- ------------ --------------- ----- ------------ --------------- 6276 82 0.494936 3 H dxz 84 0.494936 3 H dyz 6277 97 -0.494936 4 H dxz 99 -0.494936 4 H dyz 6278 112 -0.494936 5 H dxz 114 0.494936 5 H dyz 6279 127 0.494936 6 H dxz 129 -0.494936 6 H dyz 6280 28 0.292801 1 C fxxz 33 -0.292801 1 C fyyz 6281 6282 Vector 80 Occ=0.000000D+00 E= 3.510006D+00 Symmetry=a1 6283 MO Center= -4.7D-15, 4.3D-16, -2.4D-15, r^2= 2.6D+00 6284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6285 ----- ------------ --------------- ----- ------------ --------------- 6286 30 2.824371 1 C fxyz 65 2.824371 2 C fxyz 6287 72 0.601162 3 H s 87 0.601162 4 H s 6288 102 0.601162 5 H s 117 0.601162 6 H s 6289 21 0.547129 1 C dxy 56 -0.547129 2 C dxy 6290 15 -0.524098 1 C dxy 50 0.524098 2 C dxy 6291 6292 Vector 81 Occ=0.000000D+00 E= 3.514956D+00 Symmetry=b2 6293 MO Center= -1.8D-15, -5.9D-15, 4.0D-15, r^2= 2.1D+00 6294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6295 ----- ------------ --------------- ----- ------------ --------------- 6296 4 5.045532 1 C s 39 -5.045532 2 C s 6297 20 -3.601975 1 C dxx 23 -3.601975 1 C dyy 6298 25 -3.602703 1 C dzz 55 3.601975 2 C dxx 6299 58 3.601975 2 C dyy 60 3.602703 2 C dzz 6300 72 3.368204 3 H s 87 3.368204 4 H s 6301 6302 Vector 82 Occ=0.000000D+00 E= 3.638777D+00 Symmetry=e 6303 MO Center= 9.1D-16, -4.1D-16, -1.7D-01, r^2= 2.5D+00 6304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6305 ----- ------------ --------------- ----- ------------ --------------- 6306 31 1.168067 1 C fxzz 66 -1.090133 2 C fxzz 6307 72 0.964071 3 H s 87 -0.964071 4 H s 6308 64 0.700197 2 C fxyy 24 0.689851 1 C dyz 6309 102 -0.647754 5 H s 117 0.647754 6 H s 6310 29 -0.610979 1 C fxyy 59 -0.608932 2 C dyz 6311 6312 Vector 83 Occ=0.000000D+00 E= 3.638777D+00 Symmetry=e 6313 MO Center= 6.2D-17, 1.1D-15, 1.7D-01, r^2= 2.5D+00 6314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6315 ----- ------------ --------------- ----- ------------ --------------- 6316 69 -1.168067 2 C fyzz 34 1.090133 1 C fyzz 6317 102 -0.964071 5 H s 117 0.964071 6 H s 6318 27 -0.700197 1 C fxxy 57 -0.689851 2 C dxz 6319 72 -0.647754 3 H s 87 0.647754 4 H s 6320 22 0.608932 1 C dxz 62 0.610979 2 C fxxy 6321 6322 Vector 84 Occ=0.000000D+00 E= 3.700499D+00 Symmetry=a2 6323 MO Center= 1.8D-16, 2.4D-16, -1.4D-16, r^2= 2.6D+00 6324 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6325 ----- ------------ --------------- ----- ------------ --------------- 6326 28 0.887925 1 C fxxz 33 -0.887925 1 C fyyz 6327 63 0.887925 2 C fxxz 68 -0.887925 2 C fyyz 6328 77 -0.307520 3 H px 78 -0.307520 3 H py 6329 92 0.307520 4 H px 93 0.307520 4 H py 6330 107 0.307520 5 H px 108 -0.307520 5 H py 6331 6332 Vector 85 Occ=0.000000D+00 E= 3.800662D+00 Symmetry=a1 6333 MO Center= 2.8D-16, -5.4D-16, -1.1D-14, r^2= 2.8D+00 6334 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6335 ----- ------------ --------------- ----- ------------ --------------- 6336 25 1.979212 1 C dzz 60 1.979212 2 C dzz 6337 10 -1.786126 1 C pz 45 1.786126 2 C pz 6338 72 -1.672888 3 H s 87 -1.672888 4 H s 6339 102 -1.672888 5 H s 117 -1.672888 6 H s 6340 21 -1.126066 1 C dxy 56 1.126066 2 C dxy 6341 6342 Vector 86 Occ=0.000000D+00 E= 3.875122D+00 Symmetry=e 6343 MO Center= -1.9D-16, 7.5D-17, -3.3D-01, r^2= 2.5D+00 6344 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6345 ----- ------------ --------------- ----- ------------ --------------- 6346 9 2.434627 1 C py 8 2.340457 1 C px 6347 32 -1.719402 1 C fyyy 29 -1.557045 1 C fxyy 6348 26 -1.542621 1 C fxxx 27 -1.281905 1 C fxxy 6349 31 -1.012526 1 C fxzz 44 0.959917 2 C py 6350 64 0.888438 2 C fxyy 67 -0.818785 2 C fyyy 6351 6352 Vector 87 Occ=0.000000D+00 E= 3.875122D+00 Symmetry=e 6353 MO Center= 5.9D-16, -1.2D-15, 3.3D-01, r^2= 2.5D+00 6354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6355 ----- ------------ --------------- ----- ------------ --------------- 6356 43 2.434627 2 C px 44 -2.340457 2 C py 6357 61 -1.719402 2 C fxxx 62 1.557045 2 C fxxy 6358 67 1.542621 2 C fyyy 64 -1.281905 2 C fxyy 6359 69 1.012526 2 C fyzz 8 0.959917 1 C px 6360 27 -0.888438 1 C fxxy 26 -0.818785 1 C fxxx 6361 6362 Vector 88 Occ=0.000000D+00 E= 3.887842D+00 Symmetry=b2 6363 MO Center= -1.5D-16, -1.7D-16, 4.8D-15, r^2= 2.8D+00 6364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6365 ----- ------------ --------------- ----- ------------ --------------- 6366 10 1.709861 1 C pz 45 1.709861 2 C pz 6367 25 0.864476 1 C dzz 60 -0.864476 2 C dzz 6368 28 0.673240 1 C fxxz 33 0.673240 1 C fyyz 6369 63 0.673240 2 C fxxz 68 0.673240 2 C fyyz 6370 4 -0.592680 1 C s 39 0.592680 2 C s 6371 6372 Vector 89 Occ=0.000000D+00 E= 3.986142D+00 Symmetry=a1 6373 MO Center= 1.3D-16, 1.7D-17, -5.2D-15, r^2= 2.5D+00 6374 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6375 ----- ------------ --------------- ----- ------------ --------------- 6376 10 2.033733 1 C pz 45 -2.033733 2 C pz 6377 4 1.585759 1 C s 39 1.585759 2 C s 6378 35 -1.435313 1 C fzzz 70 1.435313 2 C fzzz 6379 30 -1.063592 1 C fxyz 65 -1.063592 2 C fxyz 6380 25 -0.848480 1 C dzz 60 -0.848480 2 C dzz 6381 6382 Vector 90 Occ=0.000000D+00 E= 4.000263D+00 Symmetry=e 6383 MO Center= 3.2D-16, 2.9D-16, 2.9D-02, r^2= 3.0D+00 6384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6385 ----- ------------ --------------- ----- ------------ --------------- 6386 59 1.202422 2 C dyz 24 1.191697 1 C dyz 6387 69 -1.005281 2 C fyzz 34 0.984219 1 C fyzz 6388 8 0.844662 1 C px 43 0.801368 2 C px 6389 9 0.698574 1 C py 44 -0.645557 2 C py 6390 29 -0.619708 1 C fxyy 32 -0.604371 1 C fyyy 6391 6392 Vector 91 Occ=0.000000D+00 E= 4.000263D+00 Symmetry=e 6393 MO Center= 1.0D-15, -2.9D-16, -2.9D-02, r^2= 3.0D+00 6394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6395 ----- ------------ --------------- ----- ------------ --------------- 6396 22 1.202422 1 C dxz 57 1.191697 2 C dxz 6397 31 1.005281 1 C fxzz 66 -0.984219 2 C fxzz 6398 44 0.844662 2 C py 9 0.801368 1 C py 6399 43 -0.698574 2 C px 8 0.645557 1 C px 6400 62 -0.619708 2 C fxxy 61 0.604371 2 C fxxx 6401 6402 Vector 92 Occ=0.000000D+00 E= 4.048191D+00 Symmetry=b1 6403 MO Center= 8.8D-18, 1.3D-16, -4.1D-17, r^2= 3.3D+00 6404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6405 ----- ------------ --------------- ----- ------------ --------------- 6406 74 0.409795 3 H px 75 0.409795 3 H py 6407 89 -0.409795 4 H px 90 -0.409795 4 H py 6408 104 0.409795 5 H px 105 -0.409795 5 H py 6409 119 -0.409795 6 H px 120 0.409795 6 H py 6410 77 -0.383887 3 H px 78 -0.383887 3 H py 6411 6412 Vector 93 Occ=0.000000D+00 E= 4.095192D+00 Symmetry=e 6413 MO Center= 3.9D-15, -1.9D-15, 6.7D-01, r^2= 2.2D+00 6414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6415 ----- ------------ --------------- ----- ------------ --------------- 6416 43 4.672283 2 C px 44 -4.569703 2 C py 6417 62 2.628680 2 C fxxy 24 2.609934 1 C dyz 6418 64 -2.413693 2 C fxyy 67 2.333315 2 C fyyy 6419 22 -2.309076 1 C dxz 61 -2.216588 2 C fxxx 6420 69 2.192188 2 C fyzz 66 -2.068099 2 C fxzz 6421 6422 Vector 94 Occ=0.000000D+00 E= 4.095192D+00 Symmetry=e 6423 MO Center= -2.1D-15, -1.1D-15, -6.7D-01, r^2= 2.2D+00 6424 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6425 ----- ------------ --------------- ----- ------------ --------------- 6426 9 4.672283 1 C py 8 4.569703 1 C px 6427 29 -2.628680 1 C fxyy 57 2.609934 2 C dxz 6428 27 -2.413693 1 C fxxy 26 -2.333315 1 C fxxx 6429 59 2.309076 2 C dyz 32 -2.216588 1 C fyyy 6430 31 -2.192188 1 C fxzz 34 -2.068099 1 C fyzz 6431 6432 Vector 95 Occ=0.000000D+00 E= 4.220672D+00 Symmetry=a1 6433 MO Center= 5.9D-16, -1.1D-16, -3.3D-11, r^2= 2.9D+00 6434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6435 ----- ------------ --------------- ----- ------------ --------------- 6436 25 0.839831 1 C dzz 60 0.839831 2 C dzz 6437 79 0.541705 3 H pz 94 0.541705 4 H pz 6438 109 -0.541705 5 H pz 124 -0.541705 6 H pz 6439 35 0.471751 1 C fzzz 70 -0.471751 2 C fzzz 6440 76 -0.409754 3 H pz 91 -0.409754 4 H pz 6441 6442 Vector 96 Occ=0.000000D+00 E= 4.233124D+00 Symmetry=b2 6443 MO Center= 1.5D-16, 1.1D-15, 3.3D-11, r^2= 3.1D+00 6444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6445 ----- ------------ --------------- ----- ------------ --------------- 6446 4 2.511875 1 C s 39 -2.511875 2 C s 6447 13 1.703326 1 C pz 48 1.703326 2 C pz 6448 21 -1.262496 1 C dxy 56 -1.262496 2 C dxy 6449 72 -1.084797 3 H s 87 -1.084797 4 H s 6450 102 1.084797 5 H s 117 1.084797 6 H s 6451 6452 Vector 97 Occ=0.000000D+00 E= 4.263954D+00 Symmetry=e 6453 MO Center= 7.2D-16, -2.9D-16, 6.7D-01, r^2= 2.5D+00 6454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6455 ----- ------------ --------------- ----- ------------ --------------- 6456 22 1.884444 1 C dxz 24 -1.538800 1 C dyz 6457 72 -1.475338 3 H s 87 1.475338 4 H s 6458 66 1.361103 2 C fxzz 57 1.168482 2 C dxz 6459 69 -1.168894 2 C fyzz 44 1.119744 2 C py 6460 9 0.982270 1 C py 64 0.809330 2 C fxyy 6461 6462 Vector 98 Occ=0.000000D+00 E= 4.263954D+00 Symmetry=e 6463 MO Center= 2.6D-16, 3.0D-16, -6.7D-01, r^2= 2.5D+00 6464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6465 ----- ------------ --------------- ----- ------------ --------------- 6466 59 1.884444 2 C dyz 57 1.538800 2 C dxz 6467 102 1.475338 5 H s 117 -1.475338 6 H s 6468 34 -1.361103 1 C fyzz 24 1.168482 1 C dyz 6469 31 -1.168894 1 C fxzz 8 1.119744 1 C px 6470 43 0.982270 2 C px 27 -0.809330 1 C fxxy 6471 6472 Vector 99 Occ=0.000000D+00 E= 4.309756D+00 Symmetry=a2 6473 MO Center= 3.2D-16, 2.7D-17, 2.0D-16, r^2= 3.1D+00 6474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6475 ----- ------------ --------------- ----- ------------ --------------- 6476 20 0.582745 1 C dxx 23 -0.582745 1 C dyy 6477 55 -0.582745 2 C dxx 58 0.582745 2 C dyy 6478 28 0.501657 1 C fxxz 33 -0.501657 1 C fyyz 6479 63 0.501657 2 C fxxz 68 -0.501657 2 C fyyz 6480 82 0.498750 3 H dxz 84 0.498750 3 H dyz 6481 6482 Vector 100 Occ=0.000000D+00 E= 4.472774D+00 Symmetry=a1 6483 MO Center= 3.2D-15, 4.8D-15, 9.9D-15, r^2= 2.9D+00 6484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6485 ----- ------------ --------------- ----- ------------ --------------- 6486 10 4.317371 1 C pz 45 -4.317371 2 C pz 6487 4 2.575826 1 C s 39 2.575826 2 C s 6488 72 2.252821 3 H s 87 2.252821 4 H s 6489 102 2.252821 5 H s 117 2.252821 6 H s 6490 3 -2.115234 1 C s 38 -2.115234 2 C s 6491 6492 Vector 101 Occ=0.000000D+00 E= 4.503851D+00 Symmetry=b2 6493 MO Center= -3.0D-15, 6.0D-16, -4.7D-15, r^2= 2.7D+00 6494 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6495 ----- ------------ --------------- ----- ------------ --------------- 6496 10 1.077971 1 C pz 45 1.077971 2 C pz 6497 3 0.829069 1 C s 38 -0.829069 2 C s 6498 21 0.721574 1 C dxy 56 0.721574 2 C dxy 6499 4 -0.698433 1 C s 39 0.698433 2 C s 6500 2 -0.682462 1 C s 37 0.682462 2 C s 6501 6502 Vector 102 Occ=0.000000D+00 E= 4.623299D+00 Symmetry=e 6503 MO Center= 4.8D-16, -1.5D-19, 6.0D-01, r^2= 2.2D+00 6504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6505 ----- ------------ --------------- ----- ------------ --------------- 6506 57 2.185986 2 C dxz 8 2.002630 1 C px 6507 59 1.929834 2 C dyz 9 1.851955 1 C py 6508 22 1.438255 1 C dxz 26 -1.133556 1 C fxxx 6509 102 1.138936 5 H s 117 -1.138936 6 H s 6510 32 -1.072886 1 C fyyy 24 1.007124 1 C dyz 6511 6512 Vector 103 Occ=0.000000D+00 E= 4.623299D+00 Symmetry=e 6513 MO Center= -1.0D-15, 1.0D-15, -6.0D-01, r^2= 2.2D+00 6514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6515 ----- ------------ --------------- ----- ------------ --------------- 6516 24 2.185986 1 C dyz 44 -2.002630 2 C py 6517 22 -1.929834 1 C dxz 43 1.851955 2 C px 6518 59 1.438255 2 C dyz 67 1.133556 2 C fyyy 6519 72 1.138936 3 H s 87 -1.138936 4 H s 6520 61 -1.072886 2 C fxxx 57 -1.007124 2 C dxz 6521 6522 Vector 104 Occ=0.000000D+00 E= 4.751050D+00 Symmetry=b2 6523 MO Center= -5.4D-14, -3.9D-14, 7.6D-15, r^2= 2.6D+00 6524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6525 ----- ------------ --------------- ----- ------------ --------------- 6526 72 3.084463 3 H s 87 3.084463 4 H s 6527 102 -3.084463 5 H s 117 -3.084463 6 H s 6528 10 2.681571 1 C pz 45 2.681571 2 C pz 6529 30 -1.334091 1 C fxyz 65 1.334091 2 C fxyz 6530 21 1.103712 1 C dxy 56 1.103712 2 C dxy 6531 6532 Vector 105 Occ=0.000000D+00 E= 4.753400D+00 Symmetry=e 6533 MO Center= 5.1D-14, 4.7D-14, 1.1D+00, r^2= 1.8D+00 6534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6535 ----- ------------ --------------- ----- ------------ --------------- 6536 102 2.500461 5 H s 117 -2.500461 6 H s 6537 57 -1.766914 2 C dxz 8 -1.718280 1 C px 6538 59 -1.648166 2 C dyz 9 -1.619494 1 C py 6539 22 -1.191970 1 C dxz 110 -1.047817 5 H dxx 6540 113 -1.048080 5 H dyy 125 1.047817 6 H dxx 6541 6542 Vector 106 Occ=0.000000D+00 E= 4.753400D+00 Symmetry=e 6543 MO Center= 3.4D-15, -4.4D-15, -1.1D+00, r^2= 1.8D+00 6544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6545 ----- ------------ --------------- ----- ------------ --------------- 6546 72 2.500461 3 H s 87 -2.500461 4 H s 6547 24 -1.766914 1 C dyz 44 1.718280 2 C py 6548 22 1.648166 1 C dxz 43 -1.619494 2 C px 6549 59 -1.191970 2 C dyz 80 -1.048080 3 H dxx 6550 83 -1.047817 3 H dyy 95 1.048080 4 H dxx 6551 6552 Vector 107 Occ=0.000000D+00 E= 4.907914D+00 Symmetry=e 6553 MO Center= -5.9D-16, -1.3D-15, -3.4D-01, r^2= 2.6D+00 6554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6555 ----- ------------ --------------- ----- ------------ --------------- 6556 102 1.712381 5 H s 117 -1.712381 6 H s 6557 29 -1.106929 1 C fxyy 43 1.093144 2 C px 6558 44 1.050832 2 C py 27 -0.906660 1 C fxxy 6559 32 0.765563 1 C fyyy 26 0.686173 1 C fxxx 6560 84 -0.681256 3 H dyz 99 -0.681256 4 H dyz 6561 6562 Vector 108 Occ=0.000000D+00 E= 4.907914D+00 Symmetry=e 6563 MO Center= -6.3D-16, 9.6D-16, 3.4D-01, r^2= 2.6D+00 6564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6565 ----- ------------ --------------- ----- ------------ --------------- 6566 72 1.712381 3 H s 87 -1.712381 4 H s 6567 62 1.106929 2 C fxxy 9 -1.093144 1 C py 6568 8 1.050832 1 C px 64 -0.906660 2 C fxyy 6569 61 0.765563 2 C fxxx 67 -0.686173 2 C fyyy 6570 112 0.681256 5 H dxz 127 0.681256 6 H dxz 6571 6572 Vector 109 Occ=0.000000D+00 E= 5.021621D+00 Symmetry=b1 6573 MO Center= 2.1D-18, 1.9D-16, -5.5D-16, r^2= 2.4D+00 6574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6575 ----- ------------ --------------- ----- ------------ --------------- 6576 28 1.157594 1 C fxxz 33 -1.157594 1 C fyyz 6577 63 -1.157594 2 C fxxz 68 1.157594 2 C fyyz 6578 14 -0.555042 1 C dxx 17 0.555042 1 C dyy 6579 49 -0.555042 2 C dxx 52 0.555042 2 C dyy 6580 80 -0.495025 3 H dxx 83 0.495025 3 H dyy 6581 6582 Vector 110 Occ=0.000000D+00 E= 5.079946D+00 Symmetry=a1 6583 MO Center= -5.3D-16, -2.0D-15, 1.1D-14, r^2= 3.0D+00 6584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6585 ----- ------------ --------------- ----- ------------ --------------- 6586 72 2.409129 3 H s 87 2.409129 4 H s 6587 102 2.409129 5 H s 117 2.409129 6 H s 6588 10 -1.457418 1 C pz 45 1.457418 2 C pz 6589 28 1.450127 1 C fxxz 33 1.450127 1 C fyyz 6590 63 -1.450127 2 C fxxz 68 -1.450127 2 C fyyz 6591 6592 Vector 111 Occ=0.000000D+00 E= 5.159156D+00 Symmetry=b2 6593 MO Center= -4.8D-15, -1.3D-15, -7.6D-14, r^2= 2.6D+00 6594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6595 ----- ------------ --------------- ----- ------------ --------------- 6596 72 2.808115 3 H s 87 2.808115 4 H s 6597 102 -2.808115 5 H s 117 -2.808115 6 H s 6598 21 1.799117 1 C dxy 56 1.799117 2 C dxy 6599 20 -1.640207 1 C dxx 23 -1.640207 1 C dyy 6600 55 1.640207 2 C dxx 58 1.640207 2 C dyy 6601 6602 Vector 112 Occ=0.000000D+00 E= 5.174688D+00 Symmetry=e 6603 MO Center= -2.2D-16, 2.3D-15, -2.7D-01, r^2= 2.7D+00 6604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6605 ----- ------------ --------------- ----- ------------ --------------- 6606 72 -2.147798 3 H s 87 2.147798 4 H s 6607 9 1.975924 1 C py 44 -1.598163 2 C py 6608 62 1.499505 2 C fxxy 27 -1.462517 1 C fxxy 6609 102 -1.262893 5 H s 117 1.262893 6 H s 6610 8 -1.191653 1 C px 79 -0.936207 3 H pz 6611 6612 Vector 113 Occ=0.000000D+00 E= 5.174688D+00 Symmetry=e 6613 MO Center= 1.5D-15, 2.7D-15, 2.7D-01, r^2= 2.7D+00 6614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6615 ----- ------------ --------------- ----- ------------ --------------- 6616 102 2.147798 5 H s 117 -2.147798 6 H s 6617 43 1.975924 2 C px 8 -1.598163 1 C px 6618 29 1.499505 1 C fxyy 64 -1.462517 2 C fxyy 6619 72 -1.262893 3 H s 87 1.262893 4 H s 6620 44 1.191653 2 C py 109 -0.936207 5 H pz 6621 6622 Vector 114 Occ=0.000000D+00 E= 5.229973D+00 Symmetry=a1 6623 MO Center= 2.6D-16, 1.8D-16, -2.2D-14, r^2= 2.7D+00 6624 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6625 ----- ------------ --------------- ----- ------------ --------------- 6626 30 1.314556 1 C fxyz 65 1.314556 2 C fxyz 6627 21 0.915482 1 C dxy 56 -0.915482 2 C dxy 6628 25 0.906807 1 C dzz 60 0.906807 2 C dzz 6629 35 -0.816853 1 C fzzz 70 0.816853 2 C fzzz 6630 81 0.689623 3 H dxy 96 0.689623 4 H dxy 6631 6632 Vector 115 Occ=0.000000D+00 E= 5.284398D+00 Symmetry=a2 6633 MO Center= -1.4D-16, 1.5D-16, -1.0D-15, r^2= 2.3D+00 6634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6635 ----- ------------ --------------- ----- ------------ --------------- 6636 28 1.851723 1 C fxxz 33 -1.851723 1 C fyyz 6637 63 1.851723 2 C fxxz 68 -1.851723 2 C fyyz 6638 80 -0.535537 3 H dxx 83 0.535537 3 H dyy 6639 95 -0.535537 4 H dxx 98 0.535537 4 H dyy 6640 110 0.535537 5 H dxx 113 -0.535537 5 H dyy 6641 6642 Vector 116 Occ=0.000000D+00 E= 5.551900D+00 Symmetry=b2 6643 MO Center= -1.6D-15, -9.9D-16, -8.1D-15, r^2= 2.8D+00 6644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6645 ----- ------------ --------------- ----- ------------ --------------- 6646 10 4.773048 1 C pz 45 4.773048 2 C pz 6647 72 3.742041 3 H s 87 3.742041 4 H s 6648 102 -3.742041 5 H s 117 -3.742041 6 H s 6649 4 3.146878 1 C s 39 -3.146878 2 C s 6650 3 -2.142636 1 C s 38 2.142636 2 C s 6651 6652 Vector 117 Occ=0.000000D+00 E= 5.598890D+00 Symmetry=a1 6653 MO Center= -2.0D-15, -3.2D-15, 7.6D-15, r^2= 2.6D+00 6654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6655 ----- ------------ --------------- ----- ------------ --------------- 6656 30 1.665151 1 C fxyz 65 1.665151 2 C fxyz 6657 72 1.338707 3 H s 87 1.338707 4 H s 6658 102 1.338707 5 H s 117 1.338707 6 H s 6659 3 -1.031577 1 C s 38 -1.031577 2 C s 6660 81 -0.924320 3 H dxy 96 -0.924320 4 H dxy 6661 6662 Vector 118 Occ=0.000000D+00 E= 5.885270D+00 Symmetry=e 6663 MO Center= 4.4D-15, 4.7D-16, 7.5D-01, r^2= 1.6D+00 6664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6665 ----- ------------ --------------- ----- ------------ --------------- 6666 43 6.834196 2 C px 44 6.846169 2 C py 6667 102 4.421206 5 H s 117 -4.421206 6 H s 6668 69 -4.182066 2 C fyzz 66 -3.851862 2 C fxzz 6669 59 3.257953 2 C dyz 57 3.164613 2 C dxz 6670 34 1.741771 1 C fyzz 67 -1.393808 2 C fyyy 6671 6672 Vector 119 Occ=0.000000D+00 E= 5.885270D+00 Symmetry=e 6673 MO Center= 5.3D-15, -5.7D-15, -7.5D-01, r^2= 1.6D+00 6674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6675 ----- ------------ --------------- ----- ------------ --------------- 6676 8 6.846169 1 C px 9 -6.834196 1 C py 6677 72 4.421206 3 H s 87 -4.421206 4 H s 6678 31 -4.182066 1 C fxzz 34 3.851862 1 C fyzz 6679 22 -3.257953 1 C dxz 24 3.164613 1 C dyz 6680 66 1.741771 2 C fxzz 26 -1.393808 1 C fxxx 6681 6682 Vector 120 Occ=0.000000D+00 E= 6.201395D+00 Symmetry=b2 6683 MO Center= -3.9D-16, 4.0D-15, 8.8D-15, r^2= 2.3D+00 6684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6685 ----- ------------ --------------- ----- ------------ --------------- 6686 25 2.057308 1 C dzz 60 -2.057308 2 C dzz 6687 30 -2.011170 1 C fxyz 65 2.011170 2 C fxyz 6688 72 -1.595657 3 H s 87 -1.595657 4 H s 6689 102 1.595657 5 H s 117 1.595657 6 H s 6690 28 1.541435 1 C fxxz 33 1.541435 1 C fyyz 6691 6692 Vector 121 Occ=0.000000D+00 E= 6.218310D+00 Symmetry=e 6693 MO Center= 4.0D-14, 2.8D-14, 8.5D-01, r^2= 1.8D+00 6694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6695 ----- ------------ --------------- ----- ------------ --------------- 6696 43 13.436792 2 C px 44 13.053614 2 C py 6697 102 8.025238 5 H s 117 -8.025238 6 H s 6698 59 5.961103 2 C dyz 57 5.875942 2 C dxz 6699 61 -4.479532 2 C fxxx 67 -4.341542 2 C fyyy 6700 8 3.840994 1 C px 64 -3.419468 2 C fxyy 6701 6702 Vector 122 Occ=0.000000D+00 E= 6.218310D+00 Symmetry=e 6703 MO Center= -4.0D-14, 1.3D-14, -8.5D-01, r^2= 1.8D+00 6704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6705 ----- ------------ --------------- ----- ------------ --------------- 6706 9 -13.436792 1 C py 8 13.053614 1 C px 6707 72 8.025238 3 H s 87 -8.025238 4 H s 6708 22 -5.961103 1 C dxz 24 5.875942 1 C dyz 6709 32 4.479532 1 C fyyy 26 -4.341542 1 C fxxx 6710 44 -3.840994 2 C py 27 3.419468 1 C fxxy 6711 6712 Vector 123 Occ=0.000000D+00 E= 6.693580D+00 Symmetry=e 6713 MO Center= -4.7D-15, 2.0D-16, 9.1D-01, r^2= 1.4D+00 6714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6715 ----- ------------ --------------- ----- ------------ --------------- 6716 43 6.141335 2 C px 44 6.086185 2 C py 6717 66 -4.020377 2 C fxzz 69 -3.968254 2 C fyzz 6718 64 -3.566848 2 C fxyy 62 -3.524955 2 C fxxy 6719 61 -2.956376 2 C fxxx 67 -2.945428 2 C fyyy 6720 102 2.474249 5 H s 117 -2.474249 6 H s 6721 6722 Vector 124 Occ=0.000000D+00 E= 6.693580D+00 Symmetry=e 6723 MO Center= 1.2D-14, -1.2D-14, -9.1D-01, r^2= 1.4D+00 6724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6725 ----- ------------ --------------- ----- ------------ --------------- 6726 9 -6.141335 1 C py 8 6.086185 1 C px 6727 34 4.020377 1 C fyzz 31 -3.968254 1 C fxzz 6728 27 3.566848 1 C fxxy 29 -3.524955 1 C fxyy 6729 26 -2.945428 1 C fxxx 32 2.956376 1 C fyyy 6730 72 2.474249 3 H s 87 -2.474249 4 H s 6731 6732 Vector 125 Occ=0.000000D+00 E= 7.123413D+00 Symmetry=a1 6733 MO Center= -9.2D-16, 1.3D-15, -7.6D-14, r^2= 2.3D+00 6734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6735 ----- ------------ --------------- ----- ------------ --------------- 6736 10 7.453224 1 C pz 45 -7.453224 2 C pz 6737 28 -4.786161 1 C fxxz 33 -4.786161 1 C fyyz 6738 63 4.786161 2 C fxxz 68 4.786161 2 C fyyz 6739 72 3.243929 3 H s 87 3.243929 4 H s 6740 102 3.243929 5 H s 117 3.243929 6 H s 6741 6742 Vector 126 Occ=0.000000D+00 E= 7.813796D+00 Symmetry=b2 6743 MO Center= -1.9D-14, 8.3D-15, -5.5D-14, r^2= 2.0D+00 6744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6745 ----- ------------ --------------- ----- ------------ --------------- 6746 10 18.504916 1 C pz 45 18.504916 2 C pz 6747 35 -6.150581 1 C fzzz 70 -6.150581 2 C fzzz 6748 28 -5.369406 1 C fxxz 33 -5.369406 1 C fyyz 6749 63 -5.369406 2 C fxxz 68 -5.369406 2 C fyyz 6750 25 5.019962 1 C dzz 60 -5.019962 2 C dzz 6751 6752 Vector 127 Occ=0.000000D+00 E= 8.045261D+00 Symmetry=a1 6753 MO Center= -1.7D-15, 2.8D-15, -3.2D-13, r^2= 1.3D+00 6754 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6755 ----- ------------ --------------- ----- ------------ --------------- 6756 2 6.117691 1 C s 37 6.117691 2 C s 6757 4 2.689504 1 C s 39 2.689504 2 C s 6758 14 -2.596600 1 C dxx 17 -2.596600 1 C dyy 6759 19 -2.597719 1 C dzz 49 -2.596600 2 C dxx 6760 52 -2.596600 2 C dyy 54 -2.597719 2 C dzz 6761 6762 Vector 128 Occ=0.000000D+00 E= 8.299313D+00 Symmetry=b2 6763 MO Center= -4.1D-15, -3.5D-15, 3.1D-13, r^2= 1.3D+00 6764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6765 ----- ------------ --------------- ----- ------------ --------------- 6766 2 6.637238 1 C s 37 -6.637238 2 C s 6767 4 4.647922 1 C s 39 -4.647922 2 C s 6768 14 -2.731924 1 C dxx 17 -2.731924 1 C dyy 6769 49 2.731924 2 C dxx 52 2.731924 2 C dyy 6770 20 -2.674498 1 C dxx 23 -2.674498 1 C dyy 6771 6772 Vector 129 Occ=0.000000D+00 E= 1.778080D+01 Symmetry=b2 6773 MO Center= -1.9D-14, 4.4D-14, 2.6D-14, r^2= 2.3D+00 6774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6775 ----- ------------ --------------- ----- ------------ --------------- 6776 2 15.493681 1 C s 37 -15.493681 2 C s 6777 1 7.729551 1 C s 36 -7.729551 2 C s 6778 72 -6.137551 3 H s 87 -6.137551 4 H s 6779 102 6.137551 5 H s 117 6.137551 6 H s 6780 4 6.037259 1 C s 39 -6.037259 2 C s 6781 6782 Vector 130 Occ=0.000000D+00 E= 1.818397D+01 Symmetry=a1 6783 MO Center= -1.9D-16, -4.4D-14, -1.0D-13, r^2= 2.6D+00 6784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6785 ----- ------------ --------------- ----- ------------ --------------- 6786 2 15.822010 1 C s 37 15.822010 2 C s 6787 10 -10.798490 1 C pz 45 10.798490 2 C pz 6788 72 -7.953953 3 H s 87 -7.953953 4 H s 6789 102 -7.953953 5 H s 117 -7.953953 6 H s 6790 1 7.831115 1 C s 36 7.831115 2 C s 6791 6792 6793------------------------------------------------------------ 6794EAF file 0: "./c2h4_dat.aoints.0" size=2621440 bytes 6795------------------------------------------------------------ 6796 write read awrite aread wait 6797 ----- ---- ------ ----- ---- 6798 calls: 5 0 0 0 0 6799 data(b): 2.62e+06 0.00e+00 0.00e+00 0.00e+00 6800 time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6801rate(mb/s): 0.00e+00 0.00e+00 6802------------------------------------------------------------ 6803 6804 6805 Parallel integral file used 199 records with 0 large values 6806 6807 6808 Task times cpu: 0.5s wall: 0.6s 6809 6810 6811 NWChem Input Module 6812 ------------------- 6813 6814 6815 Summary of allocated global arrays 6816----------------------------------- 6817 No active global arrays 6818 6819 6820 6821 GA Statistics for process 0 6822 ------------------------------ 6823 6824 create destroy get put acc scatter gather read&inc 6825calls: 1054 1054 2.78e+04 1.44e+04 1.13e+04 4 0 1051 6826number of processes/call 1.50e+00 1.20e+00 1.14e+00 0.00e+00 0.00e+00 6827bytes total: 1.49e+08 4.96e+07 7.63e+07 0.00e+00 0.00e+00 8.41e+03 6828bytes remote: 4.90e+07 8.02e+06 2.38e+07 -3.58e+03 0.00e+00 0.00e+00 6829Max memory consumed for GA by this process: 2985872 bytes 6830 6831MA_summarize_allocated_blocks: starting scan ... 6832MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 6833MA usage statistics: 6834 6835 allocation statistics: 6836 heap stack 6837 ---- ----- 6838 current number of blocks 0 0 6839 maximum number of blocks 18 15 6840 current total bytes 0 0 6841 maximum total bytes 32645656 22513352 6842 maximum total K-bytes 32646 22514 6843 maximum total M-bytes 33 23 6844 6845 6846 CITATION 6847 -------- 6848 Please cite the following reference when publishing 6849 results obtained with NWChem: 6850 6851 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 6852 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 6853 E. Apra, T.L. Windus, W.A. de Jong 6854 "NWChem: a comprehensive and scalable open-source 6855 solution for large scale molecular simulations" 6856 Comput. Phys. Commun. 181, 1477 (2010) 6857 doi:10.1016/j.cpc.2010.04.018 6858 6859 AUTHORS 6860 ------- 6861 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 6862 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 6863 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 6864 S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, 6865 V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, 6866 M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, 6867 R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, 6868 R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, 6869 J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, 6870 A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, 6871 A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, 6872 H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, 6873 K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, 6874 H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, 6875 A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, 6876 R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 6877 K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 6878 A. T. Wong, Z. Zhang. 6879 6880 Total times cpu: 3.4s wall: 4.0s 6881