1 argument 1 = testcase-O3.nw 2 3 4 5 6 Northwest Computational Chemistry Package (NWChem) 6.5 7 ------------------------------------------------------ 8 9 10 Environmental Molecular Sciences Laboratory 11 Pacific Northwest National Laboratory 12 Richland, WA 99352 13 14 Copyright (c) 1994-2013 15 Pacific Northwest National Laboratory 16 Battelle Memorial Institute 17 18 NWChem is an open-source computational chemistry package 19 distributed under the terms of the 20 Educational Community License (ECL) 2.0 21 A copy of the license is included with this distribution 22 in the LICENSE.TXT file 23 24 ACKNOWLEDGMENT 25 -------------- 26 27 This software and its documentation were developed at the 28 EMSL at Pacific Northwest National Laboratory, a multiprogram 29 national laboratory, operated for the U.S. Department of Energy 30 by Battelle under Contract Number DE-AC05-76RL01830. Support 31 for this work was provided by the Department of Energy Office 32 of Biological and Environmental Research, Office of Basic 33 Energy Sciences, and the Office of Advanced Scientific Computing. 34 35 36 Job information 37 --------------- 38 39 hostname = cs-it-6946574.dhcp.lbl.gov 40 program = ../../bin/MACX64/nwchem 41 date = Tue May 12 10:23:44 2015 42 43 compiled = Mon_May_11_10:35:34_2015 44 source = /Users/wadejong/nwchem-dev 45 nwchem branch = Development 46 nwchem revision = 26634 47 ga revision = 10514 48 input = testcase-O3.nw 49 prefix = c2h4. 50 data base = ./c2h4.db 51 status = startup 52 nproc = 1 53 time left = -1s 54 55 56 57 Memory information 58 ------------------ 59 60 heap = 26214396 doubles = 200.0 Mbytes 61 stack = 26214401 doubles = 200.0 Mbytes 62 global = 471859200 doubles = 3600.0 Mbytes (distinct from heap & stack) 63 total = 524287997 doubles = 4000.0 Mbytes 64 verify = yes 65 hardfail = no 66 67 68 Directory information 69 --------------------- 70 71 0 permanent = . 72 0 scratch = . 73 74 75 76 77 NWChem Input Module 78 ------------------- 79 80 81 RXdia 82 ----- 83 84 Scaling coordinates for geometry "geometry" by 1.889725989 85 (inverse scale = 0.529177249) 86 87 Turning off AUTOSYM since 88 SYMMETRY directive was detected! 89 90 91 ------ 92 auto-z 93 ------ 94 95 96 Geometry "geometry" -> "" 97 ------------------------- 98 99 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 100 101 No. Tag Charge X Y Z 102 ---- ---------------- ---------- -------------- -------------- -------------- 103 1 O 8.0000 0.00000000 -1.08536160 0.22160403 104 2 O 8.0000 0.00000000 0.00000000 -0.44320807 105 3 O 8.0000 0.00000000 1.08536160 0.22160403 106 107 Atomic Mass 108 ----------- 109 110 O 15.994910 111 112 113 Effective nuclear repulsion energy (a.u.) 68.8195155794 114 115 Nuclear Dipole moment (a.u.) 116 ---------------------------- 117 X Y Z 118 ---------------- ---------------- ---------------- 119 0.0000000000 0.0000000000 0.0000000000 120 121 Symmetry information 122 -------------------- 123 124 Group name C2v 125 Group number 16 126 Group order 4 127 No. of unique centers 2 128 129 Symmetry unique atoms 130 131 1 2 132 133 134 135 Z-matrix (autoz) 136 -------- 137 138 Units are Angstrom for bonds and degrees for angles 139 140 Type Name I J K L M Value 141 ----------- -------- ----- ----- ----- ----- ----- ---------- 142 1 Stretch 1 2 1.27279 143 2 Stretch 2 3 1.27279 144 3 Bend 1 2 3 117.02290 145 146 147 XYZ format geometry 148 ------------------- 149 3 150 geometry 151 O 0.00000000 -1.08536160 0.22160403 152 O 0.00000000 0.00000000 -0.44320807 153 O 0.00000000 1.08536160 0.22160403 154 155 ============================================================================== 156 internuclear distances 157 ------------------------------------------------------------------------------ 158 center one | center two | atomic units | angstroms 159 ------------------------------------------------------------------------------ 160 2 O | 1 O | 2.40522 | 1.27279 161 3 O | 2 O | 2.40522 | 1.27279 162 ------------------------------------------------------------------------------ 163 number of included internuclear distances: 2 164 ============================================================================== 165 166 167 168 ============================================================================== 169 internuclear angles 170 ------------------------------------------------------------------------------ 171 center 1 | center 2 | center 3 | degrees 172 ------------------------------------------------------------------------------ 173 1 O | 2 O | 3 O | 117.02 174 ------------------------------------------------------------------------------ 175 number of included internuclear angles: 1 176 ============================================================================== 177 178 179 180 Basis "ao basis" -> "" (spherical) 181 ----- 182 O (Oxygen) 183 ---------- 184 Exponent Coefficients 185 -------------- --------------------------------------------------------- 186 1 S 1.17200000E+04 0.000710 187 1 S 1.75900000E+03 0.005470 188 1 S 4.00800000E+02 0.027837 189 1 S 1.13700000E+02 0.104800 190 1 S 3.70300000E+01 0.283062 191 1 S 1.32700000E+01 0.448719 192 1 S 5.02500000E+00 0.270952 193 1 S 1.01300000E+00 0.015458 194 1 S 3.02300000E-01 -0.002585 195 196 2 S 1.17200000E+04 -0.000160 197 2 S 1.75900000E+03 -0.001263 198 2 S 4.00800000E+02 -0.006267 199 2 S 1.13700000E+02 -0.025716 200 2 S 3.70300000E+01 -0.070924 201 2 S 1.32700000E+01 -0.165411 202 2 S 5.02500000E+00 -0.116955 203 2 S 1.01300000E+00 0.557368 204 2 S 3.02300000E-01 0.572759 205 206 3 S 3.02300000E-01 1.000000 207 208 4 P 1.77000000E+01 0.043018 209 4 P 3.85400000E+00 0.228913 210 4 P 1.04600000E+00 0.508728 211 4 P 2.75300000E-01 0.460531 212 213 5 P 2.75300000E-01 1.000000 214 215 6 D 1.18500000E+00 1.000000 216 217 218 219 Summary of "ao basis" -> "" (spherical) 220 ------------------------------------------------------------------------------ 221 Tag Description Shells Functions and Types 222 ---------------- ------------------------------ ------ --------------------- 223 O user specified 6 14 3s2p1d 224 225 226 NWChem SCF Module 227 ----------------- 228 229 230 RXdia 231 232 233 234 ao basis = "ao basis" 235 functions = 42 236 atoms = 3 237 closed shells = 12 238 open shells = 0 239 charge = 0.00 240 wavefunction = RHF 241 input vectors = atomic 242 output vectors = ./c2h4.movecs 243 use symmetry = T 244 symmetry adapt = T 245 246 247 Summary of "ao basis" -> "ao basis" (spherical) 248 ------------------------------------------------------------------------------ 249 Tag Description Shells Functions and Types 250 ---------------- ------------------------------ ------ --------------------- 251 O user specified 6 14 3s2p1d 252 253 254 Symmetry analysis of basis 255 -------------------------- 256 257 a1 17 258 a2 5 259 b1 7 260 b2 13 261 262 263 Forming initial guess at 0.1s 264 265 266 Superposition of Atomic Density Guess 267 ------------------------------------- 268 269 Sum of atomic energies: -224.29101302 270 271 Non-variational initial energy 272 ------------------------------ 273 274 Total energy = -224.578410 275 1-e energy = -446.846207 276 2-e energy = 153.448281 277 HOMO = -0.308078 278 LUMO = -0.149091 279 280 281 Symmetry analysis of molecular orbitals - initial 282 ------------------------------------------------- 283 284 Numbering of irreducible representations: 285 286 1 a1 2 a2 3 b1 4 b2 287 288 Orbital symmetries: 289 290 1 a1 2 b2 3 a1 4 a1 5 b2 291 6 a1 7 b2 8 a1 9 b1 10 a2 292 11 b2 12 a1 13 b1 14 a1 15 b2 293 16 a1 17 b2 18 a1 19 b1 20 b2 294 21 a2 22 a1 295 296 297 Starting SCF solution at 0.2s 298 299 300 301 ---------------------------------------------- 302 Quadratically convergent ROHF 303 304 Convergence threshold : 1.000E-10 305 Maximum no. of iterations : 30 306 Final Fock-matrix accuracy: 1.000E-12 307 ---------------------------------------------- 308 309 310 Integral file = ./c2h4.aoints.0 311 Record size in doubles = 65536 No. of integs per rec = 43688 312 Max. records in memory = 6 Max. records in file = 1203301 313 No. of bits per label = 8 No. of bits per value = 64 314 315 316 #quartets = 9.048D+03 #integrals = 1.238D+05 #direct = 0.0% #cached =100.0% 317 318 319 iter energy gnorm gmax time 320 ----- ------------------- --------- --------- -------- 321 1 -224.0886492447 1.94D+00 6.64D-01 0.6 322 2 -224.2512109729 3.77D-01 1.09D-01 0.8 323 3 -224.2634852563 1.66D-01 4.98D-02 0.8 324 4 -224.2652919947 7.31D-03 3.43D-03 0.9 325 5 -224.2653053129 5.04D-05 2.08D-05 0.9 326 6 -224.2653053133 7.17D-10 2.78D-10 1.0 327 7 -224.2653053133 4.64D-12 1.66D-12 1.0 328 329 330 Final RHF results 331 ------------------ 332 333 Total SCF energy = -224.265305313268 334 One-electron energy = -444.976723400472 335 Two-electron energy = 151.891902507832 336 Nuclear repulsion energy = 68.819515579372 337 338 Time for solution = 0.8s 339 340 341 342 Symmetry analysis of molecular orbitals - final 343 ----------------------------------------------- 344 345 Numbering of irreducible representations: 346 347 1 a1 2 a2 3 b1 4 b2 348 349 Orbital symmetries: 350 351 1 a1 2 b2 3 a1 4 a1 5 b2 352 6 a1 7 a1 8 b2 9 b1 10 b2 353 11 a1 12 a2 13 b1 14 a1 15 b2 354 16 a1 17 b1 18 b2 19 a1 20 b2 355 21 a1 22 a2 356 357 Final eigenvalues 358 ----------------- 359 360 1 361 1 -20.9092 362 2 -20.7058 363 3 -20.7058 364 4 -1.7564 365 5 -1.4347 366 6 -1.0921 367 7 -0.8296 368 8 -0.7953 369 9 -0.7803 370 10 -0.5593 371 11 -0.5466 372 12 -0.4814 373 13 -0.0406 374 14 0.3067 375 15 0.3982 376 16 1.0021 377 17 1.0664 378 18 1.0714 379 19 1.0741 380 20 1.1609 381 21 1.1950 382 22 1.2063 383 384 ROHF Final Molecular Orbital Analysis 385 ------------------------------------- 386 387 Vector 1 Occ=2.000000D+00 E=-2.090920D+01 Symmetry=a1 388 MO Center= 9.5D-19, -1.4D-16, -4.4D-01, r^2= 1.5D-02 389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 390 ----- ------------ --------------- ----- ------------ --------------- 391 15 1.000467 2 O s 392 393 Vector 2 Occ=2.000000D+00 E=-2.070585D+01 Symmetry=b2 394 MO Center= -9.3D-21, 9.6D-17, 2.2D-01, r^2= 1.2D+00 395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 396 ----- ------------ --------------- ----- ------------ --------------- 397 1 0.707373 1 O s 29 -0.707373 3 O s 398 399 Vector 3 Occ=2.000000D+00 E=-2.070577D+01 Symmetry=a1 400 MO Center= 6.9D-20, 4.7D-16, 2.2D-01, r^2= 1.2D+00 401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 402 ----- ------------ --------------- ----- ------------ --------------- 403 1 0.707169 1 O s 29 0.707169 3 O s 404 405 Vector 4 Occ=2.000000D+00 E=-1.756404D+00 Symmetry=a1 406 MO Center= 1.2D-17, 3.5D-17, -1.5D-01, r^2= 6.8D-01 407 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 408 ----- ------------ --------------- ----- ------------ --------------- 409 16 0.771320 2 O s 2 0.388677 1 O s 410 30 0.388677 3 O s 20 0.157042 2 O pz 411 412 Vector 5 Occ=2.000000D+00 E=-1.434681D+00 Symmetry=b2 413 MO Center= -2.7D-17, -8.7D-17, 2.1D-02, r^2= 1.2D+00 414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 415 ----- ------------ --------------- ----- ------------ --------------- 416 2 0.619980 1 O s 30 -0.619980 3 O s 417 19 -0.417284 2 O py 418 419 Vector 6 Occ=2.000000D+00 E=-1.092071D+00 Symmetry=a1 420 MO Center= 1.4D-34, 1.1D-16, -3.9D-02, r^2= 1.6D+00 421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 422 ----- ------------ --------------- ----- ------------ --------------- 423 16 0.644782 2 O s 2 -0.543968 1 O s 424 30 -0.543968 3 O s 20 -0.282653 2 O pz 425 426 Vector 7 Occ=2.000000D+00 E=-8.296099D-01 Symmetry=a1 427 MO Center= -1.3D-15, -5.7D-15, -2.0D-01, r^2= 1.4D+00 428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 429 ----- ------------ --------------- ----- ------------ --------------- 430 20 0.720590 2 O pz 5 0.386787 1 O py 431 33 -0.386787 3 O py 2 -0.198830 1 O s 432 30 -0.198830 3 O s 433 434 Vector 8 Occ=2.000000D+00 E=-7.952975D-01 Symmetry=b2 435 MO Center= 6.5D-18, 5.5D-15, 1.5D-01, r^2= 1.6D+00 436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 437 ----- ------------ --------------- ----- ------------ --------------- 438 19 0.629125 2 O py 6 0.363622 1 O pz 439 34 -0.363622 3 O pz 2 0.314647 1 O s 440 30 -0.314647 3 O s 5 -0.288696 1 O py 441 33 -0.288696 3 O py 442 443 Vector 9 Occ=2.000000D+00 E=-7.803235D-01 Symmetry=b1 444 MO Center= 1.1D-15, 1.0D-15, -1.8D-01, r^2= 1.0D+00 445 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 446 ----- ------------ --------------- ----- ------------ --------------- 447 18 0.723235 2 O px 4 0.380863 1 O px 448 32 0.380863 3 O px 449 450 Vector 10 Occ=2.000000D+00 E=-5.593011D-01 Symmetry=b2 451 MO Center= 1.2D-15, 8.5D-15, 1.7D-01, r^2= 1.8D+00 452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 453 ----- ------------ --------------- ----- ------------ --------------- 454 5 0.508484 1 O py 33 0.508484 3 O py 455 6 0.505478 1 O pz 34 -0.505478 3 O pz 456 19 -0.150110 2 O py 457 458 Vector 11 Occ=2.000000D+00 E=-5.465542D-01 Symmetry=a1 459 MO Center= 1.6D-16, -8.2D-15, 1.0D-01, r^2= 1.6D+00 460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 461 ----- ------------ --------------- ----- ------------ --------------- 462 6 0.632993 1 O pz 34 0.632993 3 O pz 463 20 -0.486280 2 O pz 464 465 Vector 12 Occ=2.000000D+00 E=-4.813974D-01 Symmetry=a2 466 MO Center= -1.1D-15, -3.8D-15, 2.1D-01, r^2= 1.8D+00 467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 468 ----- ------------ --------------- ----- ------------ --------------- 469 4 0.662841 1 O px 32 -0.662841 3 O px 470 471 Vector 13 Occ=0.000000D+00 E=-4.062565D-02 Symmetry=b1 472 MO Center= 8.1D-17, 3.8D-16, -2.8D-02, r^2= 1.5D+00 473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 474 ----- ------------ --------------- ----- ------------ --------------- 475 18 0.691589 2 O px 4 -0.543925 1 O px 476 32 -0.543925 3 O px 477 478 Vector 14 Occ=0.000000D+00 E= 3.067237D-01 Symmetry=a1 479 MO Center= -2.1D-17, 8.7D-17, 7.5D-02, r^2= 1.7D+00 480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 481 ----- ------------ --------------- ----- ------------ --------------- 482 17 0.927338 2 O s 20 0.522124 2 O pz 483 5 -0.516244 1 O py 33 0.516244 3 O py 484 16 0.498472 2 O s 23 0.429015 2 O pz 485 3 -0.426227 1 O s 31 -0.426227 3 O s 486 8 -0.410075 1 O py 36 0.410075 3 O py 487 488 Vector 15 Occ=0.000000D+00 E= 3.981883D-01 Symmetry=b2 489 MO Center= -1.5D-16, 2.0D-15, -7.9D-02, r^2= 1.7D+00 490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 491 ----- ------------ --------------- ----- ------------ --------------- 492 19 0.803506 2 O py 22 0.795345 2 O py 493 3 0.558096 1 O s 31 -0.558096 3 O s 494 8 0.413282 1 O py 36 0.413282 3 O py 495 6 -0.346356 1 O pz 34 0.346356 3 O pz 496 5 0.341644 1 O py 33 0.341644 3 O py 497 498 Vector 16 Occ=0.000000D+00 E= 1.002070D+00 Symmetry=a1 499 MO Center= 1.6D-17, 1.6D-17, -5.1D-01, r^2= 2.2D+00 500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 501 ----- ------------ --------------- ----- ------------ --------------- 502 23 1.821731 2 O pz 8 -1.142912 1 O py 503 36 1.142912 3 O py 3 -1.067366 1 O s 504 31 -1.067366 3 O s 17 0.999207 2 O s 505 20 -0.971810 2 O pz 5 0.551766 1 O py 506 33 -0.551766 3 O py 2 0.422601 1 O s 507 508 Vector 17 Occ=0.000000D+00 E= 1.066404D+00 Symmetry=b1 509 MO Center= 2.2D-17, 5.6D-17, -1.7D-01, r^2= 1.6D+00 510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 511 ----- ------------ --------------- ----- ------------ --------------- 512 21 1.177877 2 O px 18 -1.038061 2 O px 513 4 -0.686766 1 O px 32 -0.686766 3 O px 514 7 0.645153 1 O px 35 0.645153 3 O px 515 516 Vector 18 Occ=0.000000D+00 E= 1.071371D+00 Symmetry=b2 517 MO Center= -2.1D-17, -3.3D-17, -2.5D-01, r^2= 2.5D+00 518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 519 ----- ------------ --------------- ----- ------------ --------------- 520 22 2.207486 2 O py 8 1.064129 1 O py 521 36 1.064129 3 O py 19 -0.988026 2 O py 522 5 -0.610328 1 O py 33 -0.610328 3 O py 523 2 0.446079 1 O s 30 -0.446079 3 O s 524 3 0.397556 1 O s 31 -0.397556 3 O s 525 526 Vector 19 Occ=0.000000D+00 E= 1.074124D+00 Symmetry=a1 527 MO Center= 3.4D-17, -3.3D-17, 3.2D-01, r^2= 1.9D+00 528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 529 ----- ------------ --------------- ----- ------------ --------------- 530 9 -0.755608 1 O pz 37 -0.755608 3 O pz 531 8 -0.722828 1 O py 36 0.722828 3 O py 532 6 0.700953 1 O pz 34 0.700953 3 O pz 533 5 0.580495 1 O py 33 -0.580495 3 O py 534 20 0.460240 2 O pz 3 -0.375645 1 O s 535 536 Vector 20 Occ=0.000000D+00 E= 1.160859D+00 Symmetry=b2 537 MO Center= -7.8D-17, -2.8D-15, 3.2D-01, r^2= 2.7D+00 538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 539 ----- ------------ --------------- ----- ------------ --------------- 540 9 1.158661 1 O pz 37 -1.158661 3 O pz 541 6 -0.857575 1 O pz 34 0.857575 3 O pz 542 8 -0.541608 1 O py 36 -0.541608 3 O py 543 19 -0.317315 2 O py 5 0.288807 1 O py 544 33 0.288807 3 O py 545 546 Vector 21 Occ=0.000000D+00 E= 1.194973D+00 Symmetry=a1 547 MO Center= 1.3D-17, 3.2D-15, 2.4D-01, r^2= 2.9D+00 548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 549 ----- ------------ --------------- ----- ------------ --------------- 550 17 1.486280 2 O s 9 0.884551 1 O pz 551 37 0.884551 3 O pz 16 -0.851750 2 O s 552 23 -0.800515 2 O pz 8 -0.677947 1 O py 553 36 0.677947 3 O py 2 -0.659672 1 O s 554 30 -0.659672 3 O s 3 0.593739 1 O s 555 556 Vector 22 Occ=0.000000D+00 E= 1.206316D+00 Symmetry=a2 557 MO Center= 5.2D-16, 6.7D-16, 2.2D-01, r^2= 2.4D+00 558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 559 ----- ------------ --------------- ----- ------------ --------------- 560 7 1.246054 1 O px 35 -1.246054 3 O px 561 4 -0.999903 1 O px 32 0.999903 3 O px 562 563 Vector 23 Occ=0.000000D+00 E= 1.235033D+00 Symmetry=b1 564 MO Center= -2.5D-18, -3.5D-16, -6.0D-02, r^2= 2.3D+00 565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 566 ----- ------------ --------------- ----- ------------ --------------- 567 21 1.572122 2 O px 7 -1.147726 1 O px 568 35 -1.147726 3 O px 18 -0.911903 2 O px 569 4 0.713356 1 O px 32 0.713356 3 O px 570 571 Vector 24 Occ=0.000000D+00 E= 1.319972D+00 Symmetry=b2 572 MO Center= -1.6D-16, 5.2D-16, -4.9D-02, r^2= 2.7D+00 573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 574 ----- ------------ --------------- ----- ------------ --------------- 575 22 1.714862 2 O py 9 -0.917628 1 O pz 576 37 0.917628 3 O pz 3 0.771306 1 O s 577 31 -0.771306 3 O s 8 -0.725647 1 O py 578 36 -0.725647 3 O py 19 -0.656237 2 O py 579 5 0.634435 1 O py 33 0.634435 3 O py 580 581 Vector 25 Occ=0.000000D+00 E= 1.352719D+00 Symmetry=a1 582 MO Center= -2.6D-16, 1.6D-15, -1.0D-01, r^2= 1.8D+00 583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 584 ----- ------------ --------------- ----- ------------ --------------- 585 2 1.599521 1 O s 30 1.599521 3 O s 586 3 -1.503856 1 O s 31 -1.503856 3 O s 587 16 1.350215 2 O s 17 -1.304241 2 O s 588 23 -0.849408 2 O pz 9 0.494740 1 O pz 589 37 0.494740 3 O pz 20 0.466013 2 O pz 590 591 Vector 26 Occ=0.000000D+00 E= 1.872430D+00 Symmetry=b2 592 MO Center= -1.0D-16, -3.3D-15, 1.6D-01, r^2= 1.9D+00 593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 594 ----- ------------ --------------- ----- ------------ --------------- 595 3 3.683823 1 O s 31 -3.683823 3 O s 596 2 -2.429917 1 O s 30 2.429917 3 O s 597 22 1.837921 2 O py 8 0.983088 1 O py 598 36 0.983088 3 O py 9 -0.560425 1 O pz 599 37 0.560425 3 O pz 1 -0.555132 1 O s 600 601 Vector 27 Occ=0.000000D+00 E= 1.968139D+00 Symmetry=a1 602 MO Center= 6.2D-17, 1.5D-15, -1.6D-01, r^2= 1.5D+00 603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 604 ----- ------------ --------------- ----- ------------ --------------- 605 17 5.441841 2 O s 16 -3.072645 2 O s 606 3 -2.728685 1 O s 31 -2.728685 3 O s 607 2 1.500402 1 O s 30 1.500402 3 O s 608 23 1.129676 2 O pz 8 -0.796982 1 O py 609 36 0.796982 3 O py 15 -0.738699 2 O s 610 611 Vector 28 Occ=0.000000D+00 E= 2.261304D+00 Symmetry=a2 612 MO Center= -8.4D-17, 6.8D-14, -1.0D-01, r^2= 1.1D+00 613 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 614 ----- ------------ --------------- ----- ------------ --------------- 615 24 0.665516 2 O d -2 10 -0.335638 1 O d -2 616 38 -0.335638 3 O d -2 13 -0.276124 1 O d 1 617 41 0.276124 3 O d 1 618 619 Vector 29 Occ=0.000000D+00 E= 2.344215D+00 Symmetry=a1 620 MO Center= -4.0D-17, 3.1D-14, -2.1D-01, r^2= 1.0D+00 621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 622 ----- ------------ --------------- ----- ------------ --------------- 623 17 1.254106 2 O s 16 -0.780012 2 O s 624 26 -0.703384 2 O d 0 3 -0.385932 1 O s 625 31 -0.385932 3 O s 23 0.304908 2 O pz 626 11 -0.242519 1 O d -1 39 0.242519 3 O d -1 627 14 0.237134 1 O d 2 42 0.237134 3 O d 2 628 629 Vector 30 Occ=0.000000D+00 E= 2.438951D+00 Symmetry=b1 630 MO Center= 4.9D-17, 3.7D-15, -2.1D-01, r^2= 9.8D-01 631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 632 ----- ------------ --------------- ----- ------------ --------------- 633 27 0.743705 2 O d 1 10 -0.405428 1 O d -2 634 38 0.405428 3 O d -2 635 636 Vector 31 Occ=0.000000D+00 E= 2.795553D+00 Symmetry=b2 637 MO Center= -1.3D-16, 4.3D-13, 2.5D-02, r^2= 1.4D+00 638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 639 ----- ------------ --------------- ----- ------------ --------------- 640 22 0.954082 2 O py 12 0.526165 1 O d 0 641 40 -0.526165 3 O d 0 25 0.475056 2 O d -1 642 19 -0.420736 2 O py 5 0.309841 1 O py 643 33 0.309841 3 O py 2 0.237742 1 O s 644 30 -0.237742 3 O s 11 0.204665 1 O d -1 645 646 Vector 32 Occ=0.000000D+00 E= 2.823947D+00 Symmetry=a1 647 MO Center= 8.4D-17, -1.8D-13, 7.2D-02, r^2= 1.4D+00 648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 649 ----- ------------ --------------- ----- ------------ --------------- 650 17 1.986563 2 O s 16 -1.386211 2 O s 651 23 0.667323 2 O pz 3 -0.444300 1 O s 652 14 -0.444260 1 O d 2 31 -0.444300 3 O s 653 42 -0.444260 3 O d 2 28 -0.423874 2 O d 2 654 12 0.363462 1 O d 0 40 0.363462 3 O d 0 655 656 Vector 33 Occ=0.000000D+00 E= 2.866280D+00 Symmetry=a2 657 MO Center= 4.1D-16, 2.4D-12, 2.2D-01, r^2= 1.6D+00 658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 659 ----- ------------ --------------- ----- ------------ --------------- 660 13 0.546883 1 O d 1 41 -0.546883 3 O d 1 661 10 -0.448454 1 O d -2 38 -0.448454 3 O d -2 662 663 Vector 34 Occ=0.000000D+00 E= 2.883270D+00 Symmetry=b1 664 MO Center= -1.1D-17, -2.4D-12, 2.1D-01, r^2= 1.6D+00 665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 666 ----- ------------ --------------- ----- ------------ --------------- 667 13 0.683539 1 O d 1 41 0.683539 3 O d 1 668 10 -0.171480 1 O d -2 38 0.171480 3 O d -2 669 670 Vector 35 Occ=0.000000D+00 E= 2.912315D+00 Symmetry=b2 671 MO Center= -1.8D-16, -5.7D-14, 1.9D-01, r^2= 1.5D+00 672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 673 ----- ------------ --------------- ----- ------------ --------------- 674 14 0.576336 1 O d 2 42 -0.576336 3 O d 2 675 22 0.468360 2 O py 11 -0.337208 1 O d -1 676 39 -0.337208 3 O d -1 2 0.314250 1 O s 677 30 -0.314250 3 O s 8 -0.249333 1 O py 678 36 -0.249333 3 O py 5 0.239612 1 O py 679 680 Vector 36 Occ=0.000000D+00 E= 3.002230D+00 Symmetry=a1 681 MO Center= -2.8D-18, -1.8D-13, 1.8D-03, r^2= 1.3D+00 682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 683 ----- ------------ --------------- ----- ------------ --------------- 684 16 0.713373 2 O s 17 -0.606329 2 O s 685 28 0.518001 2 O d 2 11 0.424216 1 O d -1 686 39 -0.424216 3 O d -1 12 0.342358 1 O d 0 687 40 0.342358 3 O d 0 2 0.336160 1 O s 688 30 0.336160 3 O s 23 -0.271755 2 O pz 689 690 Vector 37 Occ=0.000000D+00 E= 3.151299D+00 Symmetry=b2 691 MO Center= 1.9D-17, 1.7D-15, 5.2D-02, r^2= 1.5D+00 692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 693 ----- ------------ --------------- ----- ------------ --------------- 694 3 0.992163 1 O s 31 -0.992163 3 O s 695 2 -0.646319 1 O s 30 0.646319 3 O s 696 12 0.461321 1 O d 0 40 -0.461321 3 O d 0 697 11 -0.456930 1 O d -1 39 -0.456930 3 O d -1 698 9 -0.396991 1 O pz 37 0.396991 3 O pz 699 700 Vector 38 Occ=0.000000D+00 E= 3.423923D+00 Symmetry=b1 701 MO Center= 1.7D-19, 5.2D-14, -2.0D-02, r^2= 1.3D+00 702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 703 ----- ------------ --------------- ----- ------------ --------------- 704 27 0.694101 2 O d 1 10 0.585143 1 O d -2 705 38 -0.585143 3 O d -2 21 -0.433485 2 O px 706 7 0.243514 1 O px 35 0.243514 3 O px 707 13 0.205475 1 O d 1 41 0.205475 3 O d 1 708 709 Vector 39 Occ=0.000000D+00 E= 3.583425D+00 Symmetry=a2 710 MO Center= -7.5D-17, -7.1D-14, -9.8D-02, r^2= 1.2D+00 711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 712 ----- ------------ --------------- ----- ------------ --------------- 713 24 0.808399 2 O d -2 10 0.453254 1 O d -2 714 38 0.453254 3 O d -2 13 0.367908 1 O d 1 715 41 -0.367908 3 O d 1 716 717 Vector 40 Occ=0.000000D+00 E= 3.664700D+00 Symmetry=a1 718 MO Center= 5.9D-18, -2.0D-14, -1.4D-02, r^2= 1.4D+00 719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 720 ----- ------------ --------------- ----- ------------ --------------- 721 17 1.960431 2 O s 3 -0.979112 1 O s 722 31 -0.979112 3 O s 23 0.817174 2 O pz 723 16 -0.781943 2 O s 26 0.693813 2 O d 0 724 12 0.473000 1 O d 0 40 0.473000 3 O d 0 725 14 0.461428 1 O d 2 42 0.461428 3 O d 2 726 727 Vector 41 Occ=0.000000D+00 E= 4.138209D+00 Symmetry=a1 728 MO Center= 1.9D-18, 8.2D-14, -7.7D-02, r^2= 1.5D+00 729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 730 ----- ------------ --------------- ----- ------------ --------------- 731 17 3.163365 2 O s 3 -1.567113 1 O s 732 31 -1.567113 3 O s 16 -1.084310 2 O s 733 28 -0.904631 2 O d 2 23 0.650315 2 O pz 734 11 0.624529 1 O d -1 39 -0.624529 3 O d -1 735 8 -0.589030 1 O py 36 0.589030 3 O py 736 737 Vector 42 Occ=0.000000D+00 E= 4.191176D+00 Symmetry=b2 738 MO Center= -6.0D-17, -1.1D-13, -9.1D-02, r^2= 1.5D+00 739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 740 ----- ------------ --------------- ----- ------------ --------------- 741 3 1.733421 1 O s 31 -1.733421 3 O s 742 22 1.239942 2 O py 25 1.014719 2 O d -1 743 2 -0.648718 1 O s 30 0.648718 3 O s 744 8 0.572245 1 O py 36 0.572245 3 O py 745 11 -0.509294 1 O d -1 39 -0.509294 3 O d -1 746 747 748 center of mass 749 -------------- 750 x = 0.00000000 y = 0.00000000 z = 0.00000000 751 752 moments of inertia (a.u.) 753 ------------------ 754 151.403210508177 0.000000000000 0.000000000000 755 0.000000000000 16.830074708134 0.000000000000 756 0.000000000000 0.000000000000 134.573135800043 757 758 Mulliken analysis of the total density 759 -------------------------------------- 760 761 Atom Charge Shell Charges 762 ----------- ------ ------------------------------------------------------- 763 1 O 8 8.12 2.00 1.93 -0.01 4.26 -0.08 0.03 764 2 O 8 7.75 2.00 1.94 -0.13 4.21 -0.33 0.07 765 3 O 8 8.12 2.00 1.93 -0.01 4.26 -0.08 0.03 766 767 Multipole analysis of the density wrt the origin 768 ------------------------------------------------ 769 770 L x y z total open nuclear 771 - - - - ----- ---- ------- 772 0 0 0 0 -0.000000 0.000000 24.000000 773 774 1 1 0 0 -0.000000 0.000000 0.000000 775 1 0 1 0 0.000000 0.000000 0.000000 776 1 0 0 1 -0.309537 0.000000 0.000000 777 778 2 2 0 0 -10.850003 0.000000 0.000000 779 2 1 1 0 0.000000 0.000000 0.000000 780 2 1 0 1 -0.000000 0.000000 0.000000 781 2 0 2 0 -12.913283 0.000000 67.307980 782 2 0 1 1 -0.000000 0.000000 0.000000 783 2 0 0 2 -11.659033 0.000000 8.417715 784 785 786 Parallel integral file used 3 records with 0 large values 787 788 789 Task times cpu: 1.0s wall: 1.0s 790 791 792 NWChem Input Module 793 ------------------- 794 795 796 **************************************************************** 797 * * 798 * Welcome to LUCIA * 799 * * 800 * Written by Jeppe Olsen, University of Aarhus, Denmark * 801 * Contributing authors: * 802 * Andreas Koehn, University of Aarhus, Denmark * 803 * Version of May. 3, 2013 (see also compilation mark above) * 804 **************************************************************** 805 806 In case of trouble please contact: 807 Jeppe Olsen, Dept. of Chemistry, University of Aarhus, Aarhus, DK-8000 Denmark 808 Telephone: +45 23382435 809 E-mail: jeppe@chem.au.dk 810 811 812 ****************** 813 * Title of run * 814 ****************** 815 816 ******************************************************************************* 817 Some molecule or some atom 818 Some type of CI expansion 819 Some user who is too lazy to supply a TITLE 820 ******************************************************************************* 821 822 Machine in use: CRAY 823 Core memory : 1 R*8 words 824 825 ******************************** 826 * Symmetry and spin of states * 827 ******************************** 828 829 Point group ............ C2v/C2h/D2 830 Spatial symmetry ....... 1 831 2 times spinprojection 0 832 Active electrons ..... 4 833 834 ********************************************* 835 * Shell spaces and occupation constraints * 836 ********************************************* 837 838 839 ************************* 840 Generalized active space 841 ************************* 842 843 Orbital subspaces: 844 ================== 845 846 Irrep 1 2 3 4 847 ===== ================ 848 Inactive 6 0 0 4 849 GAS 1 0 2 1 0 850 GAS 2 0 2 1 0 851 Secondary 11 3 3 9 852 853 Secondary space provided by courtesy of LUCIA 854 855 ******************* 856 Occupation spaces 857 ******************* 858 859 Number of Occupation spaces: 2 860 861 Bounds on accumulated occupations for space: 1 862 ====================================================== 863 864 Min. occ Max. occ 865 ======== ======== 866 GAS 1 4 4 867 GAS 2 4 4 868 Bounds on accumulated occupations for space: 2 869 ====================================================== 870 871 Min. occ Max. occ 872 ======== ======== 873 GAS 1 2 4 874 GAS 2 4 4 875 876 ****************************************** 877 Specification of Sequence of calculations 878 ****************************************** 879 880 881 Space 1 882 ============== 883 884 MCSCF optimization 885 886 Space 2 887 ============== 888 889 AKBK aka Split GAS calculation 890 891 892 *********** 893 * Roots * 894 *********** 895 896 Number of roots to be included 1 897 Roots to be obtained 1 898 Number of roots to be converged 1 899 Reference state selected as root 1 900 Root selection in ALL calculations 901 902 ************************** 903 * Run time definitions * 904 ************************** 905 906 Program environment... NWCHEM 907 All integrals stored in core 908 909 CI optimization performed with SD's 910 Spin combinations used with sign 1.000 911 912 Initial vectors obtained from diagonal 913 Symmetric combination of degenerate initial vectors 914 915 3 symmetry blocks and two vectors will be held in core 916 Dimension of block of resolution strings 20 917 Particle-hole separation not used 918 Strings not divided into active and passive parts 919 920 One- and two-body density matrices calculated 921 No calculation of spin-density matrices 922 Densities will be calculated for active orbitals 923 924 CI diagonalization: 925 ==================== 926 No subspace Hamiltonian 927 Diagonalizer: MINDV4 928 No root homing 929 Initial energy evaluations skipped after first calc 930 (Only active in connection with TERACI ) 931 Allowed Dimension of CI subspace 20 932 Convergence threshold for energy 0.10000E-07 933 No multispace method in use 934 935 936 Perturbation expansion of Fock matrix 937 938 Final orbitals: 939 =============== 940 941 No additional rotations 942 943 Storage and transformation of integrals 944 ======================================= 945 946 New form in use 947 Initial set of orbitals 948 ======================= 949 Read in from Environment 950 Orthogonalization by diagonalization 951 952 Print levels: 953 Default print level for string information = 0 954 Default print level for CI space information = 0 955 Default print level for orbital information = 1 956 Default print level for density matrix = 1 957 Default print level for iterative information = 3 958 Default print level for CSF information = 0 959 Changed print level for MCSCF information = 1 960 Changed print level for VB information = 2 961 Default print level for integrals = 0 962 Final CI vectors will be printed 963 964 965 Ratio between Integer and Real word length 1 966 967 MINOP == 0 968 Largest number of supergroups, any type 3 969 970 Number of single excitations of symmetry 1 , 287 971 Number of double excitations obtained 106820 972 Number of double excitations obtained 212737 973 Number of double excitations obtained 403130 974 Number of double excitations obtained 804496 975 NSBCLS == 6 976 977 978 Dimension of CI-expansions per symmetry 979 ====================================== 980 CI space 1 981 0.400000000000000E+01 0.000000000000000E+00 0.000000000000000E+00 0.200000000000000E+01 982 CI space 2 983 0.470000000000000E+02 0.000000000000000E+00 0.000000000000000E+00 0.400000000000000E+02 984 985 Largest Symmetry-type-type block 25 986 Largest type-type block (all symmetries) 41 987 988 Largest Symmetry-type-type block(as real) 0.2500000000000E+02 989 Largest type-type block (all symmetries)(as real) 0.4100000000000E+02 990 991 Largest number of blocks in CI expansion 16 992 one-electron term to Ecore -398.36743024794299 993 Core energy: updated and read in -219.19960386048768 68.819515579371725 994 MO-AO transformation matrix of starting orbitals 995 MO - AO transformation matrix 996 ------------------------------ 997 998 MO's with symmetry 1 999 1000 1 2 3 4 5 6 7 8 9 10 1001 0.002 1.000 0.000 -0.001 0.006 -0.009 0.014 0.148 0.102 -0.172 1002 -0.000 0.000 0.550 -0.769 -0.281 -0.015 -0.280 0.598 0.485 -0.933 1003 0.002 -0.001 -0.128 -0.074 -0.156 0.085 -0.603 -1.509 -0.531 0.840 1004 0.000 0.002 0.189 0.130 0.547 0.153 -0.730 0.780 0.821 0.701 1005 -0.000 -0.001 -0.098 -0.175 0.200 0.895 0.280 -0.298 0.991 -0.765 1006 0.001 -0.002 -0.070 -0.038 -0.085 0.048 -0.580 -1.616 -1.022 -0.959 1007 -0.000 0.001 0.029 0.036 -0.001 0.031 0.224 0.467 -1.069 1.251 1008 0.000 0.000 -0.020 -0.013 -0.006 0.018 -0.004 -0.002 -0.035 -0.018 1009 -0.000 0.000 -0.004 0.003 -0.020 -0.005 -0.015 0.025 -0.008 0.018 1010 0.000 -0.000 -0.017 -0.003 -0.024 0.005 -0.010 0.045 -0.015 -0.006 1011 1.000 -0.003 0.003 0.013 -0.001 -0.002 -0.004 0.028 -0.013 -0.171 1012 0.002 0.000 0.771 0.645 -0.050 0.135 0.498 0.303 -0.070 -0.852 1013 -0.004 0.001 -0.100 0.042 0.008 0.099 0.927 0.999 0.275 1.486 1014 0.002 0.000 0.157 -0.283 0.721 -0.486 0.522 -0.972 0.460 0.578 1015 -0.003 0.000 -0.021 0.052 -0.035 -0.000 0.429 1.822 -0.328 -0.801 1016 0.000 0.000 0.001 -0.006 0.025 0.017 0.011 -0.041 0.017 0.003 1017 -0.000 0.000 -0.019 0.003 -0.002 0.027 0.030 -0.104 -0.031 -0.068 1018 11 12 13 14 15 16 17 1019 0.472 0.501 0.043 0.023 0.094 0.140 0.242 1020 2.262 2.122 0.122 -0.009 0.475 0.506 0.771 1021 -2.127 -3.859 -0.546 -0.628 -0.354 -1.385 -2.216 1022 -0.039 -0.098 -0.141 -0.284 0.302 -0.099 -0.300 1023 -0.403 -0.107 0.141 0.221 -0.185 0.036 0.175 1024 0.199 -1.127 -0.087 -0.150 -0.258 -0.648 -0.833 1025 0.700 0.624 0.074 -0.088 0.201 0.072 0.498 1026 -0.136 0.069 -0.343 0.013 0.600 -0.084 0.883 1027 0.042 -0.171 0.313 0.514 0.484 0.669 -0.121 1028 -0.075 0.028 0.335 -0.628 -0.133 0.653 0.502 1029 0.298 -0.739 -0.189 -0.321 0.148 -0.227 -0.344 1030 1.350 -3.073 -0.780 -1.386 0.713 -0.782 -1.084 1031 -1.304 5.442 1.254 1.987 -0.606 1.960 3.163 1032 0.466 -0.104 0.029 -0.252 0.242 0.031 0.264 1033 -0.849 1.130 0.305 0.667 -0.272 0.817 0.650 1034 -0.006 0.032 -0.703 0.034 -0.221 0.694 -0.250 1035 -0.163 0.200 -0.018 -0.424 0.518 -0.085 -0.905 1036 1037 MO's with symmetry 2 1038 1039 1 2 3 4 5 6 7 1040 0.539 -0.769 -0.971 1.009 0.070 -0.068 -0.076 1041 -0.023 -0.176 0.912 -1.623 0.001 0.122 0.344 1042 0.031 0.007 -0.023 0.013 -0.573 -0.243 0.828 1043 0.019 0.005 -0.018 0.030 -0.058 0.967 0.291 1044 0.723 0.692 -1.038 -0.912 0.104 0.001 0.065 1045 -0.011 0.125 1.178 1.572 0.005 -0.121 -0.433 1046 -0.029 0.004 0.032 0.027 0.744 -0.102 0.694 1047 1048 MO's with symmetry 3 1049 1050 1 2 3 4 5 1051 0.937 -1.414 0.101 0.044 -0.029 1052 0.088 1.762 0.067 -0.061 0.209 1053 0.025 -0.033 -0.475 -0.634 0.641 1054 0.016 -0.003 -0.390 0.773 0.520 1055 -0.041 0.011 0.666 -0.008 0.808 1056 1057 MO's with symmetry 4 1058 1059 1 2 3 4 5 6 7 8 9 10 1060 1.000 -0.002 -0.001 0.000 -0.006 0.098 -0.010 -0.058 -0.785 0.052 1061 0.002 0.877 0.445 -0.022 0.370 0.631 -0.162 -0.271 -3.436 0.336 1062 -0.003 -0.052 0.153 -0.002 0.789 0.562 -0.024 1.091 5.210 0.205 1063 0.002 0.125 -0.408 0.719 0.483 -0.863 0.408 0.897 -0.307 0.438 1064 -0.001 -0.115 0.514 0.715 -0.490 -0.005 -1.213 0.592 -0.000 -0.137 1065 -0.003 -0.013 0.042 0.024 0.584 1.505 -0.766 -1.026 1.390 -0.253 1066 0.001 0.024 -0.059 0.011 -0.472 -0.549 1.639 -1.298 -0.793 -0.133 1067 0.000 -0.018 0.033 -0.003 0.016 -0.100 -0.053 -0.031 0.083 0.289 1068 0.000 0.000 -0.004 -0.017 -0.017 -0.010 -0.014 -0.081 -0.031 0.744 1069 0.000 -0.012 0.019 -0.017 0.001 -0.061 -0.041 -0.118 0.135 0.056 1070 -0.000 -0.417 0.629 -0.150 0.804 -0.988 -0.317 -0.656 -0.215 -0.421 1071 -0.001 0.111 -0.077 0.057 0.795 2.207 0.101 1.715 1.838 0.954 1072 0.000 -0.034 0.023 -0.028 -0.032 0.021 -0.121 -0.105 0.116 0.475 1073 11 12 13 1074 0.089 -0.210 -0.279 1075 0.444 -0.914 -0.917 1076 -0.240 1.403 2.451 1077 0.339 -0.201 0.267 1078 -0.021 0.221 -0.167 1079 -0.353 0.473 0.809 1080 -0.128 -0.561 -0.592 1081 -0.477 -0.646 -0.720 1082 -0.121 0.652 -0.195 1083 0.815 -0.078 -0.679 1084 -0.209 0.324 0.391 1085 0.468 0.368 1.240 1086 0.235 -0.388 1.015 1087 Integrals will be transformed to new initial orbitals 1088 Integral transformation completed 1089 1090 1091 1092 ******************************** 1093 ****************************** 1094 1095 Calculations in space 1 1096 1097 ****************************** 1098 ******************************** 1099 1100 1101 1102 1103 ************************************** 1104 * * 1105 * MCSCF optimization control entered * 1106 * * 1107 * Version 1.3, Jeppe Olsen, Oct. 12 * 1108 ************************************** 1109 1110 Occupation space: 1 1111 Allowed number of outer iterations 20 1112 Allowed number of inner iterations 1 1113 1114 MCSCF optimization method in action: 1115 Two-step method NEWTON 1116 Orbital-Orbital Hessian constructed 1117 Line search for Orbital optimization 1118 Kappa is reset to zero in each outer iteration 1119 Gradient vector in use 1120 1121 ---------------------------------- 1122 Output from outer iteration 1 1123 ---------------------------------- 1124 1125 1126 NDET_MAX, NDET = 4 4 1127 Number of STRING determinants/combinations 4 1128 Output from Z_BLKFO_FOR_CISPACE 1129 ================================ 1130 1131 Generation of blocks and batches for: 1132 Space of state: 1 1133 Symmetry of state: 1 1134 1135 NOCSF = 1 1136 ZTEST: IATP, IBTP = 1 2 1137 Number of blocks per batch: 1138 1139< 1> 4 1140 Output from Z_BLKFO_FOR_CISPACE 1141 ================================ 1142 1143 Generation of blocks and batches for: 1144 Space of state: 1 1145 Symmetry of state: 1 1146 1147 NOCSF = 1 1148 ZTEST: IATP, IBTP = 1 2 1149 Number of blocks per batch: 1150 1151< 1> 4 1152 Number of blocks 4 1153 Number of batches 1 1154 1155 global array: CONVC1[1:4,1:1], handle: -986 1156 1157 1 1158 ----------- 1159 1 0.00000 1160 2 1.00000 1161 3 0.00000 1162 4 0.00000 1163 1164 1165 *** information from ci diagonalization *** 1166 MINDV4 in action 1167 Convergence threshold for residual = 9.9999999999999995E-007 1168 1169 Information from MV7: 1170 ====================== 1171 1172 Task is SIGMA 1173 Input vector to MV7 1174 =================== 1175 MV7TEST: IATP, IBTP = 1 2 1176 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 1177 ICSM, ISSM = 1 1 1178 KCLBT, KSLBT(a) == 75429849 75429545 1179 WORK(KCLBT): 1180 1181< 1> 4 1182 Output from Z_BLKFO_FOR_CISPACE 1183 ================================ 1184 1185 Generation of blocks and batches for: 1186 Space of state: 1 1187 Symmetry of state: 1 1188 1189 NOCSF = 1 1190 ZTEST: IATP, IBTP = 1 2 1191 Number of blocks 4 1192 Number of batches 1 1193 Number of blocks per batch: 1194 1195< 1> 4 1196 Output from Z_BLKFO_FOR_CISPACE 1197 ================================ 1198 1199 Generation of blocks and batches for: 1200 Space of state: 1 1201 Symmetry of state: 1 1202 1203 NOCSF = 1 1204 ZTEST: IATP, IBTP = 1 2 1205 Number of blocks 4 1206 Number of batches 1 1207 Number of blocks per batch: 1208 1209< 1> 4 1210 KCLBT, KSLBT(b) == 4 4 1211 WORK(KCLBT): 1212 1213< 1> 4 1214 ================= 1215 RASSG3 speaking: 1216 ================= 1217 RASSG3: NBATS = 1 1218 ITASK = SIGMA 1219 Output from SBLOCK 1220 ================== 1221 IPERTOP = 0 1222 SBLOCK : ISSPC,ICSPC 1 1 1223 LUC in SBLOCK 0 1224 I12 in SBLOCK = 2 1225 Ecore = -219.19960386048780 1226 NBLOCK = 4 1227 ITASK = SIGMA 1228 In SBLOCK after SBLOCKS, IDC = 2 1229 Information from RFTTS 1230 ======================= 1231 Input vector 1232 Batch of blocks 1233 ================= 1234 1235 Number of blocks in batch 4 1236 Iasm iatp ibtp : 1 1 1 1237 ============================ 12380 1 0.1642341814103961E+00 1239 Iasm iatp ibtp : 4 1 1 1240 ============================ 12410 1 -0.2242653053132668E+03 0.4041905699025961E-12 12420 2 0.4041905699025961E-12 0.1407829284898810E+00 1243 Information from RFTTS 1244 ======================= 1245 Output vector 1246 Batch of blocks 1247 ================= 1248 1249 Number of blocks in batch 4 1250 Iasm iatp ibtp : 1 1 1 1251 ============================ 12520 1 0.1642342E+00 1253 Iasm iatp ibtp : 4 1 1 1254 ============================ 12550 1 -.2242653E+03 12560 2 0.4041906E-12 0.1407829E+00 1257 1258 ======================= 1259 Information from SCDTTS 1260 ======================= 1261 Input vector 1262 Batch of blocks 1263 ================= 1264 1265 Number of blocks in batch 4 1266 Iasm iatp ibtp : 1 1 1 1267 ============================ 12680 1 0.1642342E+00 1269 Iasm iatp ibtp : 4 1 1 1270 ============================ 12710 1 -.2242653E+03 12720 2 0.4041906E-12 0.1407829E+00 1273 Output vector 1274 Batch of blocks 1275 ================= 1276 1277 Number of blocks in batch 4 1278 Iasm iatp ibtp : 1 1 1 1279 ============================ 12800 1 0.1642342E+00 1281 Iasm iatp ibtp : 4 1 1 1282 ============================ 12830 1 -.2242653E+03 12840 2 0.5716118E-12 0.1407829E+00 1285 Leaving SBLOCK 1286 1287 global array: CONVC2[1:4,1:1], handle: -985 1288 1289 1 1290 ----------- 1291 1 0.16423 1292 2 -224.26531 1293 3 0.00000 1294 4 0.14078 1295 1296 global array: CONVC2[1:4,1:1], handle: -985 1297 1298 1 1299 ----------- 1300 1 0.16423 1301 2 -224.26531 1302 3 0.00000 1303 4 0.14078 1304 1305 global array: CONVC1[1:4,1:1], handle: -986 1306 1307 1 1308 ----------- 1309 1 0.00000 1310 2 1.00000 1311 3 0.00000 1312 4 0.00000 1313 Final S-vector 1314 Leaving RASSG3 1315 NSVAR elements of output vector from RASSG3 13160 1 0.1642341814103961E+00 -0.2242653053132667E+03 0.5716117857395619E-12 0.1407829284898810E+00 1317 1318 Output vector from MV7 1319 ===================== 1320 1321 global array: CONVC1[1:4,1:1], handle: -986 1322 1323 1 1324 ----------- 1325 1 0.91879 1326 2 0.00000 1327 3 0.00000 1328 4 0.39475 1329 1330 Information from MV7: 1331 ====================== 1332 1333 Task is SIGMA 1334 Input vector to MV7 1335 =================== 1336 MV7TEST: IATP, IBTP = 1 2 1337 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 1338 ICSM, ISSM = 1 1 1339 KCLBT, KSLBT(a) == 75429849 75429545 1340 WORK(KCLBT): 1341 1342< 1> 4 1343 Output from Z_BLKFO_FOR_CISPACE 1344 ================================ 1345 1346 Generation of blocks and batches for: 1347 Space of state: 1 1348 Symmetry of state: 1 1349 1350 NOCSF = 1 1351 ZTEST: IATP, IBTP = 1 2 1352 Number of blocks 4 1353 Number of batches 1 1354 Number of blocks per batch: 1355 1356< 1> 4 1357 Output from Z_BLKFO_FOR_CISPACE 1358 ================================ 1359 1360 Generation of blocks and batches for: 1361 Space of state: 1 1362 Symmetry of state: 1 1363 1364 NOCSF = 1 1365 ZTEST: IATP, IBTP = 1 2 1366 Number of blocks 4 1367 Number of batches 1 1368 Number of blocks per batch: 1369 1370< 1> 4 1371 KCLBT, KSLBT(b) == 4 4 1372 WORK(KCLBT): 1373 1374< 1> 4 1375 ================= 1376 RASSG3 speaking: 1377 ================= 1378 RASSG3: NBATS = 1 1379 ITASK = SIGMA 1380 Output from SBLOCK 1381 ================== 1382 IPERTOP = 0 1383 SBLOCK : ISSPC,ICSPC 1 1 1384 LUC in SBLOCK 0 1385 I12 in SBLOCK = 2 1386 Ecore = -219.19960386048780 1387 NBLOCK = 4 1388 ITASK = SIGMA 1389 In SBLOCK after SBLOCKS, IDC = 2 1390 Information from RFTTS 1391 ======================= 1392 Input vector 1393 Batch of blocks 1394 ================= 1395 1396 Number of blocks in batch 4 1397 Iasm iatp ibtp : 1 1 1 1398 ============================ 13990 1 -0.2056435137829189E+03 1400 Iasm iatp ibtp : 4 1 1 1401 ============================ 14020 1 0.2064708706487631E+00 0.9706430880678397E-01 14030 2 0.9706430880678397E-01 -0.8811482565259647E+02 1404 Information from RFTTS 1405 ======================= 1406 Output vector 1407 Batch of blocks 1408 ================= 1409 1410 Number of blocks in batch 4 1411 Iasm iatp ibtp : 1 1 1 1412 ============================ 14130 1 -.2056435E+03 1414 Iasm iatp ibtp : 4 1 1 1415 ============================ 14160 1 0.2064709E+00 14170 2 0.9706431E-01 -.8811483E+02 1418 1419 ======================= 1420 Information from SCDTTS 1421 ======================= 1422 Input vector 1423 Batch of blocks 1424 ================= 1425 1426 Number of blocks in batch 4 1427 Iasm iatp ibtp : 1 1 1 1428 ============================ 14290 1 -.2056435E+03 1430 Iasm iatp ibtp : 4 1 1 1431 ============================ 14320 1 0.2064709E+00 14330 2 0.9706431E-01 -.8811483E+02 1434 Output vector 1435 Batch of blocks 1436 ================= 1437 1438 Number of blocks in batch 4 1439 Iasm iatp ibtp : 1 1 1 1440 ============================ 14410 1 -.2056435E+03 1442 Iasm iatp ibtp : 4 1 1 1443 ============================ 14440 1 0.2064709E+00 14450 2 0.1372697E+00 -.8811483E+02 1446 Leaving SBLOCK 1447 1448 global array: CONVC2[1:4,1:1], handle: -985 1449 1450 1 1451 ----------- 1452 1 -205.64351 1453 2 0.20647 1454 3 0.13727 1455 4 -88.11483 1456 1457 global array: CONVC2[1:4,1:1], handle: -985 1458 1459 1 1460 ----------- 1461 1 -205.64351 1462 2 0.20647 1463 3 0.13727 1464 4 -88.11483 1465 1466 global array: CONVC1[1:4,1:1], handle: -986 1467 1468 1 1469 ----------- 1470 1 0.91879 1471 2 0.00000 1472 3 0.00000 1473 4 0.39475 1474 Final S-vector 1475 Leaving RASSG3 1476 NSVAR elements of output vector from RASSG3 14770 1 -0.2056435137829189E+03 0.2064708706487631E+00 0.1372696619369242E+00 -0.8811482565259647E+02 1478 1479 Output vector from MV7 1480 ===================== 1481 1482 global array: CONVC1[1:4,1:1], handle: -986 1483 1484 1 1485 ----------- 1486 1 0.04968 1487 2 0.00000 1488 3 -0.99205 1489 4 -0.11563 1490 1491 Information from MV7: 1492 ====================== 1493 1494 Task is SIGMA 1495 Input vector to MV7 1496 =================== 1497 MV7TEST: IATP, IBTP = 1 2 1498 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 1499 ICSM, ISSM = 1 1 1500 KCLBT, KSLBT(a) == 75429849 75429545 1501 WORK(KCLBT): 1502 1503< 1> 4 1504 Output from Z_BLKFO_FOR_CISPACE 1505 ================================ 1506 1507 Generation of blocks and batches for: 1508 Space of state: 1 1509 Symmetry of state: 1 1510 1511 NOCSF = 1 1512 ZTEST: IATP, IBTP = 1 2 1513 Number of blocks 4 1514 Number of batches 1 1515 Number of blocks per batch: 1516 1517< 1> 4 1518 Output from Z_BLKFO_FOR_CISPACE 1519 ================================ 1520 1521 Generation of blocks and batches for: 1522 Space of state: 1 1523 Symmetry of state: 1 1524 1525 NOCSF = 1 1526 ZTEST: IATP, IBTP = 1 2 1527 Number of blocks 4 1528 Number of batches 1 1529 Number of blocks per batch: 1530 1531< 1> 4 1532 KCLBT, KSLBT(b) == 4 4 1533 WORK(KCLBT): 1534 1535< 1> 4 1536 ================= 1537 RASSG3 speaking: 1538 ================= 1539 RASSG3: NBATS = 1 1540 ITASK = SIGMA 1541 Output from SBLOCK 1542 ================== 1543 IPERTOP = 0 1544 SBLOCK : ISSPC,ICSPC 1 1 1545 LUC in SBLOCK 0 1546 I12 in SBLOCK = 2 1547 Ecore = -219.19960386048780 1548 NBLOCK = 4 1549 ITASK = SIGMA 1550 In SBLOCK after SBLOCKS, IDC = 2 1551 Information from RFTTS 1552 ======================= 1553 Input vector 1554 Batch of blocks 1555 ================= 1556 1557 Number of blocks in batch 4 1558 Iasm iatp ibtp : 1 1 1 1559 ============================ 15600 1 -0.1131902454649470E+02 1561 Iasm iatp ibtp : 4 1 1 1562 ============================ 15630 1 -0.8119795108228009E-02 0.1569690990327609E+03 15640 2 0.1569690990327609E+03 0.2592978879449766E+02 1565 Information from RFTTS 1566 ======================= 1567 Output vector 1568 Batch of blocks 1569 ================= 1570 1571 Number of blocks in batch 4 1572 Iasm iatp ibtp : 1 1 1 1573 ============================ 15740 1 -.1131902E+02 1575 Iasm iatp ibtp : 4 1 1 1576 ============================ 15770 1 -.8119795E-02 15780 2 0.1569691E+03 0.2592979E+02 1579 1580 ======================= 1581 Information from SCDTTS 1582 ======================= 1583 Input vector 1584 Batch of blocks 1585 ================= 1586 1587 Number of blocks in batch 4 1588 Iasm iatp ibtp : 1 1 1 1589 ============================ 15900 1 -.1131902E+02 1591 Iasm iatp ibtp : 4 1 1 1592 ============================ 15930 1 -.8119795E-02 15940 2 0.1569691E+03 0.2592979E+02 1595 Output vector 1596 Batch of blocks 1597 ================= 1598 1599 Number of blocks in batch 4 1600 Iasm iatp ibtp : 1 1 1 1601 ============================ 16020 1 -.1131902E+02 1603 Iasm iatp ibtp : 4 1 1 1604 ============================ 16050 1 -.8119795E-02 16060 2 0.2219878E+03 0.2592979E+02 1607 Leaving SBLOCK 1608 1609 global array: CONVC2[1:4,1:1], handle: -985 1610 1611 1 1612 ----------- 1613 1 -11.31902 1614 2 -0.00812 1615 3 221.98783 1616 4 25.92979 1617 1618 global array: CONVC2[1:4,1:1], handle: -985 1619 1620 1 1621 ----------- 1622 1 -11.31902 1623 2 -0.00812 1624 3 221.98783 1625 4 25.92979 1626 1627 global array: CONVC1[1:4,1:1], handle: -986 1628 1629 1 1630 ----------- 1631 1 0.04968 1632 2 0.00000 1633 3 -0.99205 1634 4 -0.11563 1635 Final S-vector 1636 Leaving RASSG3 1637 NSVAR elements of output vector from RASSG3 16380 1 -0.1131902454649470E+02 -0.8119795108228009E-02 0.2219878287256159E+03 0.2592978879449766E+02 1639 1640 Output vector from MV7 1641 ===================== 1642 1643 global array: CONVC1[1:4,1:1], handle: -986 1644 1645 1 1646 ----------- 1647 1 0.39162 1648 2 0.00000 1649 3 0.12585 1650 4 -0.91148 1651 1652 Information from MV7: 1653 ====================== 1654 1655 Task is SIGMA 1656 Input vector to MV7 1657 =================== 1658 MV7TEST: IATP, IBTP = 1 2 1659 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 1660 ICSM, ISSM = 1 1 1661 KCLBT, KSLBT(a) == 75429849 75429545 1662 WORK(KCLBT): 1663 1664< 1> 4 1665 Output from Z_BLKFO_FOR_CISPACE 1666 ================================ 1667 1668 Generation of blocks and batches for: 1669 Space of state: 1 1670 Symmetry of state: 1 1671 1672 NOCSF = 1 1673 ZTEST: IATP, IBTP = 1 2 1674 Number of blocks 4 1675 Number of batches 1 1676 Number of blocks per batch: 1677 1678< 1> 4 1679 Output from Z_BLKFO_FOR_CISPACE 1680 ================================ 1681 1682 Generation of blocks and batches for: 1683 Space of state: 1 1684 Symmetry of state: 1 1685 1686 NOCSF = 1 1687 ZTEST: IATP, IBTP = 1 2 1688 Number of blocks 4 1689 Number of batches 1 1690 Number of blocks per batch: 1691 1692< 1> 4 1693 KCLBT, KSLBT(b) == 4 4 1694 WORK(KCLBT): 1695 1696< 1> 4 1697 ================= 1698 RASSG3 speaking: 1699 ================= 1700 RASSG3: NBATS = 1 1701 ITASK = SIGMA 1702 Output from SBLOCK 1703 ================== 1704 IPERTOP = 0 1705 SBLOCK : ISSPC,ICSPC 1 1 1706 LUC in SBLOCK 0 1707 I12 in SBLOCK = 2 1708 Ecore = -219.19960386048780 1709 NBLOCK = 4 1710 ITASK = SIGMA 1711 In SBLOCK after SBLOCKS, IDC = 2 1712 Information from RFTTS 1713 ======================= 1714 Input vector 1715 Batch of blocks 1716 ================= 1717 1718 Number of blocks in batch 4 1719 Iasm iatp ibtp : 1 1 1 1720 ============================ 17210 1 -0.8774895988604446E+02 1722 Iasm iatp ibtp : 4 1 1 1723 ============================ 17240 1 -0.6400427953404335E-01 -0.1980656020411138E+02 17250 2 -0.1980656020411138E+02 0.2037255697689922E+03 1726 Information from RFTTS 1727 ======================= 1728 Output vector 1729 Batch of blocks 1730 ================= 1731 1732 Number of blocks in batch 4 1733 Iasm iatp ibtp : 1 1 1 1734 ============================ 17350 1 -.8774896E+02 1736 Iasm iatp ibtp : 4 1 1 1737 ============================ 17380 1 -.6400428E-01 17390 2 -.1980656E+02 0.2037256E+03 1740 1741 ======================= 1742 Information from SCDTTS 1743 ======================= 1744 Input vector 1745 Batch of blocks 1746 ================= 1747 1748 Number of blocks in batch 4 1749 Iasm iatp ibtp : 1 1 1 1750 ============================ 17510 1 -.8774896E+02 1752 Iasm iatp ibtp : 4 1 1 1753 ============================ 17540 1 -.6400428E-01 17550 2 -.1980656E+02 0.2037256E+03 1756 Output vector 1757 Batch of blocks 1758 ================= 1759 1760 Number of blocks in batch 4 1761 Iasm iatp ibtp : 1 1 1 1762 ============================ 17630 1 -.8774896E+02 1764 Iasm iatp ibtp : 4 1 1 1765 ============================ 17660 1 -.6400428E-01 17670 2 -.2801071E+02 0.2037256E+03 1768 Leaving SBLOCK 1769 1770 global array: CONVC2[1:4,1:1], handle: -985 1771 1772 1 1773 ----------- 1774 1 -87.74896 1775 2 -0.06400 1776 3 -28.01071 1777 4 203.72557 1778 1779 global array: CONVC2[1:4,1:1], handle: -985 1780 1781 1 1782 ----------- 1783 1 -87.74896 1784 2 -0.06400 1785 3 -28.01071 1786 4 203.72557 1787 1788 global array: CONVC1[1:4,1:1], handle: -986 1789 1790 1 1791 ----------- 1792 1 0.39162 1793 2 0.00000 1794 3 0.12585 1795 4 -0.91148 1796 Final S-vector 1797 Leaving RASSG3 1798 NSVAR elements of output vector from RASSG3 17990 1 -0.8774895988604446E+02 -0.6400427953404335E-01 -0.2801070606461354E+02 0.2037255697689922E+03 1800 1801 Output vector from MV7 1802 ===================== 1803 >>> CI-OPT Iter Root E g-norm g-red 4 1-0.224340E+03 0.864E-13 0.250E+13 1804 Output from Z_BLKFO_FOR_CISPACE 1805 ================================ 1806 1807 Generation of blocks and batches for: 1808 Space of state: 1 1809 Symmetry of state: 1 1810 1811 NOCSF = 1 1812 ZTEST: IATP, IBTP = 1 2 1813 Number of blocks per batch: 1814 1815< 1> 4 1816 Output from Z_BLKFO_FOR_CISPACE 1817 ================================ 1818 1819 Generation of blocks and batches for: 1820 Space of state: 1 1821 Symmetry of state: 1 1822 1823 NOCSF = 1 1824 ZTEST: IATP, IBTP = 1 2 1825 Number of blocks per batch: 1826 1827< 1> 4 1828 Energy from density -224.33976580828215 1829 Energy and residual from CI : -224.33976580828204 8.6388764280104054E-014 1830 Energy from density matrices -224.33976580828215 1831 Norm of updated kappa step = 0.18319777948039523 1832 Energy for rotated orbitals -224.35662427108571 1833 1834 ---------------------------------- 1835 Output from outer iteration 2 1836 ---------------------------------- 1837 1838 1839 NDET_MAX, NDET = 4 4 1840 Number of STRING determinants/combinations 4 1841 Output from Z_BLKFO_FOR_CISPACE 1842 ================================ 1843 1844 Generation of blocks and batches for: 1845 Space of state: 1 1846 Symmetry of state: 1 1847 1848 NOCSF = 1 1849 ZTEST: IATP, IBTP = 1 2 1850 Number of blocks per batch: 1851 1852< 1> 4 1853 Output from Z_BLKFO_FOR_CISPACE 1854 ================================ 1855 1856 Generation of blocks and batches for: 1857 Space of state: 1 1858 Symmetry of state: 1 1859 1860 NOCSF = 1 1861 ZTEST: IATP, IBTP = 1 2 1862 Number of blocks per batch: 1863 1864< 1> 4 1865 Number of blocks 4 1866 Number of batches 1 1867 1868 global array: CONVC1[1:4,1:1], handle: -986 1869 1870 1 1871 ----------- 1872 1 -0.33742 1873 2 0.93162 1874 3 0.09169 1875 4 -0.09911 1876 1877 1878 *** information from ci diagonalization *** 1879 MINDV4 in action 1880 Convergence threshold for residual = 9.9999999999999995E-007 1881 1882 Information from MV7: 1883 ====================== 1884 1885 Task is SIGMA 1886 Input vector to MV7 1887 =================== 1888 MV7TEST: IATP, IBTP = 1 2 1889 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 1890 ICSM, ISSM = 1 1 1891 KCLBT, KSLBT(a) == 75429849 75429545 1892 WORK(KCLBT): 1893 1894< 1> 4 1895 Output from Z_BLKFO_FOR_CISPACE 1896 ================================ 1897 1898 Generation of blocks and batches for: 1899 Space of state: 1 1900 Symmetry of state: 1 1901 1902 NOCSF = 1 1903 ZTEST: IATP, IBTP = 1 2 1904 Number of blocks 4 1905 Number of batches 1 1906 Number of blocks per batch: 1907 1908< 1> 4 1909 Output from Z_BLKFO_FOR_CISPACE 1910 ================================ 1911 1912 Generation of blocks and batches for: 1913 Space of state: 1 1914 Symmetry of state: 1 1915 1916 NOCSF = 1 1917 ZTEST: IATP, IBTP = 1 2 1918 Number of blocks 4 1919 Number of batches 1 1920 Number of blocks per batch: 1921 1922< 1> 4 1923 KCLBT, KSLBT(b) == 4 4 1924 WORK(KCLBT): 1925 1926< 1> 4 1927 ================= 1928 RASSG3 speaking: 1929 ================= 1930 RASSG3: NBATS = 1 1931 ITASK = SIGMA 1932 Output from SBLOCK 1933 ================== 1934 IPERTOP = 0 1935 SBLOCK : ISSPC,ICSPC 1 1 1936 LUC in SBLOCK 0 1937 I12 in SBLOCK = 2 1938 Ecore = -219.15954002674528 1939 NBLOCK = 4 1940 ITASK = SIGMA 1941 In SBLOCK after SBLOCKS, IDC = 2 1942 Information from RFTTS 1943 ======================= 1944 Input vector 1945 Batch of blocks 1946 ================= 1947 1948 Number of blocks in batch 4 1949 Iasm iatp ibtp : 1 1 1 1950 ============================ 19510 1 0.7572152781710898E+02 1952 Iasm iatp ibtp : 4 1 1 1953 ============================ 19540 1 -0.2090075060400922E+03 -0.1456508540588673E+02 19550 2 -0.1456508540588673E+02 0.2221993418772468E+02 1956 Information from RFTTS 1957 ======================= 1958 Output vector 1959 Batch of blocks 1960 ================= 1961 1962 Number of blocks in batch 4 1963 Iasm iatp ibtp : 1 1 1 1964 ============================ 19650 1 0.7572153E+02 1966 Iasm iatp ibtp : 4 1 1 1967 ============================ 19680 1 -.2090075E+03 19690 2 -.1456509E+02 0.2221993E+02 1970 1971 ======================= 1972 Information from SCDTTS 1973 ======================= 1974 Input vector 1975 Batch of blocks 1976 ================= 1977 1978 Number of blocks in batch 4 1979 Iasm iatp ibtp : 1 1 1 1980 ============================ 19810 1 0.7572153E+02 1982 Iasm iatp ibtp : 4 1 1 1983 ============================ 19840 1 -.2090075E+03 19850 2 -.1456509E+02 0.2221993E+02 1986 Output vector 1987 Batch of blocks 1988 ================= 1989 1990 Number of blocks in batch 4 1991 Iasm iatp ibtp : 1 1 1 1992 ============================ 19930 1 0.7572153E+02 1994 Iasm iatp ibtp : 4 1 1 1995 ============================ 19960 1 -.2090075E+03 19970 2 -.2059814E+02 0.2221993E+02 1998 Leaving SBLOCK 1999 2000 global array: CONVC2[1:4,1:1], handle: -985 2001 2002 1 2003 ----------- 2004 1 75.72153 2005 2 -209.00751 2006 3 -20.59814 2007 4 22.21993 2008 2009 global array: CONVC2[1:4,1:1], handle: -985 2010 2011 1 2012 ----------- 2013 1 75.72153 2014 2 -209.00751 2015 3 -20.59814 2016 4 22.21993 2017 2018 global array: CONVC1[1:4,1:1], handle: -986 2019 2020 1 2021 ----------- 2022 1 -0.33742 2023 2 0.93162 2024 3 0.09169 2025 4 -0.09911 2026 Final S-vector 2027 Leaving RASSG3 2028 NSVAR elements of output vector from RASSG3 20290 1 0.7572152781710898E+02 -0.2090075060400922E+03 -0.2059814131812746E+02 0.2221993418772468E+02 2030 2031 Output vector from MV7 2032 ===================== 2033 2034 global array: CONVC1[1:4,1:1], handle: -986 2035 2036 1 2037 ----------- 2038 1 0.65645 2039 2 0.29294 2040 3 -0.68551 2041 4 -0.11548 2042 2043 Information from MV7: 2044 ====================== 2045 2046 Task is SIGMA 2047 Input vector to MV7 2048 =================== 2049 MV7TEST: IATP, IBTP = 1 2 2050 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 2051 ICSM, ISSM = 1 1 2052 KCLBT, KSLBT(a) == 75429849 75429545 2053 WORK(KCLBT): 2054 2055< 1> 4 2056 Output from Z_BLKFO_FOR_CISPACE 2057 ================================ 2058 2059 Generation of blocks and batches for: 2060 Space of state: 1 2061 Symmetry of state: 1 2062 2063 NOCSF = 1 2064 ZTEST: IATP, IBTP = 1 2 2065 Number of blocks 4 2066 Number of batches 1 2067 Number of blocks per batch: 2068 2069< 1> 4 2070 Output from Z_BLKFO_FOR_CISPACE 2071 ================================ 2072 2073 Generation of blocks and batches for: 2074 Space of state: 1 2075 Symmetry of state: 1 2076 2077 NOCSF = 1 2078 ZTEST: IATP, IBTP = 1 2 2079 Number of blocks 4 2080 Number of batches 1 2081 Number of blocks per batch: 2082 2083< 1> 4 2084 KCLBT, KSLBT(b) == 4 4 2085 WORK(KCLBT): 2086 2087< 1> 4 2088 ================= 2089 RASSG3 speaking: 2090 ================= 2091 RASSG3: NBATS = 1 2092 ITASK = SIGMA 2093 Output from SBLOCK 2094 ================== 2095 IPERTOP = 0 2096 SBLOCK : ISSPC,ICSPC 1 1 2097 LUC in SBLOCK 0 2098 I12 in SBLOCK = 2 2099 Ecore = -219.15954002674528 2100 NBLOCK = 4 2101 ITASK = SIGMA 2102 In SBLOCK after SBLOCKS, IDC = 2 2103 Information from RFTTS 2104 ======================= 2105 Input vector 2106 Batch of blocks 2107 ================= 2108 2109 Number of blocks in batch 4 2110 Iasm iatp ibtp : 1 1 1 2111 ============================ 21120 1 -0.1470422001557816E+03 2113 Iasm iatp ibtp : 4 1 1 2114 ============================ 21150 1 -0.6555766971203231E+02 0.1085315599009821E+03 21160 2 0.1085315599009821E+03 0.2601314682535765E+02 2117 Information from RFTTS 2118 ======================= 2119 Output vector 2120 Batch of blocks 2121 ================= 2122 2123 Number of blocks in batch 4 2124 Iasm iatp ibtp : 1 1 1 2125 ============================ 21260 1 -.1470422E+03 2127 Iasm iatp ibtp : 4 1 1 2128 ============================ 21290 1 -.6555767E+02 21300 2 0.1085316E+03 0.2601315E+02 2131 2132 ======================= 2133 Information from SCDTTS 2134 ======================= 2135 Input vector 2136 Batch of blocks 2137 ================= 2138 2139 Number of blocks in batch 4 2140 Iasm iatp ibtp : 1 1 1 2141 ============================ 21420 1 -.1470422E+03 2143 Iasm iatp ibtp : 4 1 1 2144 ============================ 21450 1 -.6555767E+02 21460 2 0.1085316E+03 0.2601315E+02 2147 Output vector 2148 Batch of blocks 2149 ================= 2150 2151 Number of blocks in batch 4 2152 Iasm iatp ibtp : 1 1 1 2153 ============================ 21540 1 -.1470422E+03 2155 Iasm iatp ibtp : 4 1 1 2156 ============================ 21570 1 -.6555767E+02 21580 2 0.1534868E+03 0.2601315E+02 2159 Leaving SBLOCK 2160 2161 global array: CONVC2[1:4,1:1], handle: -985 2162 2163 1 2164 ----------- 2165 1 -147.04220 2166 2 -65.55767 2167 3 153.48680 2168 4 26.01315 2169 2170 global array: CONVC2[1:4,1:1], handle: -985 2171 2172 1 2173 ----------- 2174 1 -147.04220 2175 2 -65.55767 2176 3 153.48680 2177 4 26.01315 2178 2179 global array: CONVC1[1:4,1:1], handle: -986 2180 2181 1 2182 ----------- 2183 1 0.65645 2184 2 0.29294 2185 3 -0.68551 2186 4 -0.11548 2187 Final S-vector 2188 Leaving RASSG3 2189 NSVAR elements of output vector from RASSG3 21900 1 -0.1470422001557816E+03 -0.6555766971203231E+02 0.1534868039574768E+03 0.2601314682535765E+02 2191 2192 Output vector from MV7 2193 ===================== 2194 2195 global array: CONVC1[1:4,1:1], handle: -986 2196 2197 1 2198 ----------- 2199 1 -0.26934 2200 2 -0.17893 2201 3 -0.17782 2202 4 -0.92942 2203 2204 Information from MV7: 2205 ====================== 2206 2207 Task is SIGMA 2208 Input vector to MV7 2209 =================== 2210 MV7TEST: IATP, IBTP = 1 2 2211 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 2212 ICSM, ISSM = 1 1 2213 KCLBT, KSLBT(a) == 75429849 75429545 2214 WORK(KCLBT): 2215 2216< 1> 4 2217 Output from Z_BLKFO_FOR_CISPACE 2218 ================================ 2219 2220 Generation of blocks and batches for: 2221 Space of state: 1 2222 Symmetry of state: 1 2223 2224 NOCSF = 1 2225 ZTEST: IATP, IBTP = 1 2 2226 Number of blocks 4 2227 Number of batches 1 2228 Number of blocks per batch: 2229 2230< 1> 4 2231 Output from Z_BLKFO_FOR_CISPACE 2232 ================================ 2233 2234 Generation of blocks and batches for: 2235 Space of state: 1 2236 Symmetry of state: 1 2237 2238 NOCSF = 1 2239 ZTEST: IATP, IBTP = 1 2 2240 Number of blocks 4 2241 Number of batches 1 2242 Number of blocks per batch: 2243 2244< 1> 4 2245 KCLBT, KSLBT(b) == 4 4 2246 WORK(KCLBT): 2247 2248< 1> 4 2249 ================= 2250 RASSG3 speaking: 2251 ================= 2252 RASSG3: NBATS = 1 2253 ITASK = SIGMA 2254 Output from SBLOCK 2255 ================== 2256 IPERTOP = 0 2257 SBLOCK : ISSPC,ICSPC 1 1 2258 LUC in SBLOCK 0 2259 I12 in SBLOCK = 2 2260 Ecore = -219.15954002674528 2261 NBLOCK = 4 2262 ITASK = SIGMA 2263 In SBLOCK after SBLOCKS, IDC = 2 2264 Information from RFTTS 2265 ======================= 2266 Input vector 2267 Batch of blocks 2268 ================= 2269 2270 Number of blocks in batch 4 2271 Iasm iatp ibtp : 1 1 1 2272 ============================ 22730 1 0.6011553147157795E+02 2274 Iasm iatp ibtp : 4 1 1 2275 ============================ 22760 1 0.3994525511011302E+02 0.2819053438083114E+02 22770 2 0.2819053438083114E+02 0.2075717201656098E+03 2278 Information from RFTTS 2279 ======================= 2280 Output vector 2281 Batch of blocks 2282 ================= 2283 2284 Number of blocks in batch 4 2285 Iasm iatp ibtp : 1 1 1 2286 ============================ 22870 1 0.6011553E+02 2288 Iasm iatp ibtp : 4 1 1 2289 ============================ 22900 1 0.3994526E+02 22910 2 0.2819053E+02 0.2075717E+03 2292 2293 ======================= 2294 Information from SCDTTS 2295 ======================= 2296 Input vector 2297 Batch of blocks 2298 ================= 2299 2300 Number of blocks in batch 4 2301 Iasm iatp ibtp : 1 1 1 2302 ============================ 23030 1 0.6011553E+02 2304 Iasm iatp ibtp : 4 1 1 2305 ============================ 23060 1 0.3994526E+02 23070 2 0.2819053E+02 0.2075717E+03 2308 Output vector 2309 Batch of blocks 2310 ================= 2311 2312 Number of blocks in batch 4 2313 Iasm iatp ibtp : 1 1 1 2314 ============================ 23150 1 0.6011553E+02 2316 Iasm iatp ibtp : 4 1 1 2317 ============================ 23180 1 0.3994526E+02 23190 2 0.3986744E+02 0.2075717E+03 2320 Leaving SBLOCK 2321 2322 global array: CONVC2[1:4,1:1], handle: -985 2323 2324 1 2325 ----------- 2326 1 60.11553 2327 2 39.94526 2328 3 39.86744 2329 4 207.57172 2330 2331 global array: CONVC2[1:4,1:1], handle: -985 2332 2333 1 2334 ----------- 2335 1 60.11553 2336 2 39.94526 2337 3 39.86744 2338 4 207.57172 2339 2340 global array: CONVC1[1:4,1:1], handle: -986 2341 2342 1 2343 ----------- 2344 1 -0.26934 2345 2 -0.17893 2346 3 -0.17782 2347 4 -0.92942 2348 Final S-vector 2349 Leaving RASSG3 2350 NSVAR elements of output vector from RASSG3 23510 1 0.6011553147157795E+02 0.3994525511011302E+02 0.3986743605191642E+02 0.2075717201656098E+03 2352 2353 Output vector from MV7 2354 ===================== 2355 2356 global array: CONVC1[1:4,1:1], handle: -986 2357 2358 1 2359 ----------- 2360 1 0.61860 2361 2 0.11939 2362 3 0.70004 2363 4 -0.33619 2364 2365 Information from MV7: 2366 ====================== 2367 2368 Task is SIGMA 2369 Input vector to MV7 2370 =================== 2371 MV7TEST: IATP, IBTP = 1 2 2372 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 2373 ICSM, ISSM = 1 1 2374 KCLBT, KSLBT(a) == 75429849 75429545 2375 WORK(KCLBT): 2376 2377< 1> 4 2378 Output from Z_BLKFO_FOR_CISPACE 2379 ================================ 2380 2381 Generation of blocks and batches for: 2382 Space of state: 1 2383 Symmetry of state: 1 2384 2385 NOCSF = 1 2386 ZTEST: IATP, IBTP = 1 2 2387 Number of blocks 4 2388 Number of batches 1 2389 Number of blocks per batch: 2390 2391< 1> 4 2392 Output from Z_BLKFO_FOR_CISPACE 2393 ================================ 2394 2395 Generation of blocks and batches for: 2396 Space of state: 1 2397 Symmetry of state: 1 2398 2399 NOCSF = 1 2400 ZTEST: IATP, IBTP = 1 2 2401 Number of blocks 4 2402 Number of batches 1 2403 Number of blocks per batch: 2404 2405< 1> 4 2406 KCLBT, KSLBT(b) == 4 4 2407 WORK(KCLBT): 2408 2409< 1> 4 2410 ================= 2411 RASSG3 speaking: 2412 ================= 2413 RASSG3: NBATS = 1 2414 ITASK = SIGMA 2415 Output from SBLOCK 2416 ================== 2417 IPERTOP = 0 2418 SBLOCK : ISSPC,ICSPC 1 1 2419 LUC in SBLOCK 0 2420 I12 in SBLOCK = 2 2421 Ecore = -219.15954002674528 2422 NBLOCK = 4 2423 ITASK = SIGMA 2424 In SBLOCK after SBLOCKS, IDC = 2 2425 Information from RFTTS 2426 ======================= 2427 Input vector 2428 Batch of blocks 2429 ================= 2430 2431 Number of blocks in batch 4 2432 Iasm iatp ibtp : 1 1 1 2433 ============================ 24340 1 -0.1383463556453473E+03 2435 Iasm iatp ibtp : 4 1 1 2436 ============================ 24370 1 -0.2672756201625275E+02 -0.1106093117542856E+03 24380 2 -0.1106093117542856E+03 0.7507621847077272E+02 2439 Information from RFTTS 2440 ======================= 2441 Output vector 2442 Batch of blocks 2443 ================= 2444 2445 Number of blocks in batch 4 2446 Iasm iatp ibtp : 1 1 1 2447 ============================ 24480 1 -.1383464E+03 2449 Iasm iatp ibtp : 4 1 1 2450 ============================ 24510 1 -.2672756E+02 24520 2 -.1106093E+03 0.7507622E+02 2453 2454 ======================= 2455 Information from SCDTTS 2456 ======================= 2457 Input vector 2458 Batch of blocks 2459 ================= 2460 2461 Number of blocks in batch 4 2462 Iasm iatp ibtp : 1 1 1 2463 ============================ 24640 1 -.1383464E+03 2465 Iasm iatp ibtp : 4 1 1 2466 ============================ 24670 1 -.2672756E+02 24680 2 -.1106093E+03 0.7507622E+02 2469 Output vector 2470 Batch of blocks 2471 ================= 2472 2473 Number of blocks in batch 4 2474 Iasm iatp ibtp : 1 1 1 2475 ============================ 24760 1 -.1383464E+03 2477 Iasm iatp ibtp : 4 1 1 2478 ============================ 24790 1 -.2672756E+02 24800 2 -.1564252E+03 0.7507622E+02 2481 Leaving SBLOCK 2482 2483 global array: CONVC2[1:4,1:1], handle: -985 2484 2485 1 2486 ----------- 2487 1 -138.34636 2488 2 -26.72756 2489 3 -156.42519 2490 4 75.07622 2491 2492 global array: CONVC2[1:4,1:1], handle: -985 2493 2494 1 2495 ----------- 2496 1 -138.34636 2497 2 -26.72756 2498 3 -156.42519 2499 4 75.07622 2500 2501 global array: CONVC1[1:4,1:1], handle: -986 2502 2503 1 2504 ----------- 2505 1 0.61860 2506 2 0.11939 2507 3 0.70004 2508 4 -0.33619 2509 Final S-vector 2510 Leaving RASSG3 2511 NSVAR elements of output vector from RASSG3 25120 1 -0.1383463556453473E+03 -0.2672756201625275E+02 -0.1564251888076645E+03 0.7507621847077272E+02 2513 2514 Output vector from MV7 2515 ===================== 2516 >>> CI-OPT Iter Root E g-norm g-red 4 1-0.224360E+03 0.354E-13 0.106E+13 2517 Output from Z_BLKFO_FOR_CISPACE 2518 ================================ 2519 2520 Generation of blocks and batches for: 2521 Space of state: 1 2522 Symmetry of state: 1 2523 2524 NOCSF = 1 2525 ZTEST: IATP, IBTP = 1 2 2526 Number of blocks per batch: 2527 2528< 1> 4 2529 Output from Z_BLKFO_FOR_CISPACE 2530 ================================ 2531 2532 Generation of blocks and batches for: 2533 Space of state: 1 2534 Symmetry of state: 1 2535 2536 NOCSF = 1 2537 ZTEST: IATP, IBTP = 1 2 2538 Number of blocks per batch: 2539 2540< 1> 4 2541 Energy from density -224.36028451583593 2542 Energy and residual from CI : -224.36028451583590 3.5379214715373292E-014 2543 Energy from density matrices -224.36028451583593 2544 Norm of updated kappa step = 3.0323570581302740E-002 2545 Energy for rotated orbitals -224.36219553622249 2546 2547 ---------------------------------- 2548 Output from outer iteration 3 2549 ---------------------------------- 2550 2551 2552 NDET_MAX, NDET = 4 4 2553 Number of STRING determinants/combinations 4 2554 Output from Z_BLKFO_FOR_CISPACE 2555 ================================ 2556 2557 Generation of blocks and batches for: 2558 Space of state: 1 2559 Symmetry of state: 1 2560 2561 NOCSF = 1 2562 ZTEST: IATP, IBTP = 1 2 2563 Number of blocks per batch: 2564 2565< 1> 4 2566 Output from Z_BLKFO_FOR_CISPACE 2567 ================================ 2568 2569 Generation of blocks and batches for: 2570 Space of state: 1 2571 Symmetry of state: 1 2572 2573 NOCSF = 1 2574 ZTEST: IATP, IBTP = 1 2 2575 Number of blocks per batch: 2576 2577< 1> 4 2578 Number of blocks 4 2579 Number of batches 1 2580 2581 global array: CONVC1[1:4,1:1], handle: -986 2582 2583 1 2584 ----------- 2585 1 -0.39462 2586 2 0.90318 2587 3 0.15690 2588 4 -0.06269 2589 2590 2591 *** information from ci diagonalization *** 2592 MINDV4 in action 2593 Convergence threshold for residual = 9.9999999999999995E-007 2594 2595 Information from MV7: 2596 ====================== 2597 2598 Task is SIGMA 2599 Input vector to MV7 2600 =================== 2601 MV7TEST: IATP, IBTP = 1 2 2602 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 2603 ICSM, ISSM = 1 1 2604 KCLBT, KSLBT(a) == 75429849 75429545 2605 WORK(KCLBT): 2606 2607< 1> 4 2608 Output from Z_BLKFO_FOR_CISPACE 2609 ================================ 2610 2611 Generation of blocks and batches for: 2612 Space of state: 1 2613 Symmetry of state: 1 2614 2615 NOCSF = 1 2616 ZTEST: IATP, IBTP = 1 2 2617 Number of blocks 4 2618 Number of batches 1 2619 Number of blocks per batch: 2620 2621< 1> 4 2622 Output from Z_BLKFO_FOR_CISPACE 2623 ================================ 2624 2625 Generation of blocks and batches for: 2626 Space of state: 1 2627 Symmetry of state: 1 2628 2629 NOCSF = 1 2630 ZTEST: IATP, IBTP = 1 2 2631 Number of blocks 4 2632 Number of batches 1 2633 Number of blocks per batch: 2634 2635< 1> 4 2636 KCLBT, KSLBT(b) == 4 4 2637 WORK(KCLBT): 2638 2639< 1> 4 2640 ================= 2641 RASSG3 speaking: 2642 ================= 2643 RASSG3: NBATS = 1 2644 ITASK = SIGMA 2645 Output from SBLOCK 2646 ================== 2647 IPERTOP = 0 2648 SBLOCK : ISSPC,ICSPC 1 1 2649 LUC in SBLOCK 0 2650 I12 in SBLOCK = 2 2651 Ecore = -219.14078588866926 2652 NBLOCK = 4 2653 ITASK = SIGMA 2654 In SBLOCK after SBLOCKS, IDC = 2 2655 Information from RFTTS 2656 ======================= 2657 Input vector 2658 Batch of blocks 2659 ================= 2660 2661 Number of blocks in batch 4 2662 Iasm iatp ibtp : 1 1 1 2663 ============================ 26640 1 0.8854582300039594E+02 2665 Iasm iatp ibtp : 4 1 1 2666 ============================ 26670 1 -0.2026324832919056E+03 -0.2490345047678201E+02 26680 2 -0.2490345047678201E+02 0.1406219830964494E+02 2669 Information from RFTTS 2670 ======================= 2671 Output vector 2672 Batch of blocks 2673 ================= 2674 2675 Number of blocks in batch 4 2676 Iasm iatp ibtp : 1 1 1 2677 ============================ 26780 1 0.8854582E+02 2679 Iasm iatp ibtp : 4 1 1 2680 ============================ 26810 1 -.2026325E+03 26820 2 -.2490345E+02 0.1406220E+02 2683 2684 ======================= 2685 Information from SCDTTS 2686 ======================= 2687 Input vector 2688 Batch of blocks 2689 ================= 2690 2691 Number of blocks in batch 4 2692 Iasm iatp ibtp : 1 1 1 2693 ============================ 26940 1 0.8854582E+02 2695 Iasm iatp ibtp : 4 1 1 2696 ============================ 26970 1 -.2026325E+03 26980 2 -.2490345E+02 0.1406220E+02 2699 Output vector 2700 Batch of blocks 2701 ================= 2702 2703 Number of blocks in batch 4 2704 Iasm iatp ibtp : 1 1 1 2705 ============================ 27060 1 0.8854582E+02 2707 Iasm iatp ibtp : 4 1 1 2708 ============================ 27090 1 -.2026325E+03 27100 2 -.3521880E+02 0.1406220E+02 2711 Leaving SBLOCK 2712 2713 global array: CONVC2[1:4,1:1], handle: -985 2714 2715 1 2716 ----------- 2717 1 88.54582 2718 2 -202.63248 2719 3 -35.21880 2720 4 14.06220 2721 2722 global array: CONVC2[1:4,1:1], handle: -985 2723 2724 1 2725 ----------- 2726 1 88.54582 2727 2 -202.63248 2728 3 -35.21880 2729 4 14.06220 2730 2731 global array: CONVC1[1:4,1:1], handle: -986 2732 2733 1 2734 ----------- 2735 1 -0.39462 2736 2 0.90318 2737 3 0.15690 2738 4 -0.06269 2739 Final S-vector 2740 Leaving RASSG3 2741 NSVAR elements of output vector from RASSG3 27420 1 0.8854582300039594E+02 -0.2026324832919056E+03 -0.3521879741415184E+02 0.1406219830964494E+02 2743 2744 Output vector from MV7 2745 ===================== 2746 2747 global array: CONVC1[1:4,1:1], handle: -986 2748 2749 1 2750 ----------- 2751 1 0.59749 2752 2 0.38139 2753 3 -0.70473 2754 4 -0.03013 2755 2756 Information from MV7: 2757 ====================== 2758 2759 Task is SIGMA 2760 Input vector to MV7 2761 =================== 2762 MV7TEST: IATP, IBTP = 1 2 2763 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 2764 ICSM, ISSM = 1 1 2765 KCLBT, KSLBT(a) == 75429849 75429545 2766 WORK(KCLBT): 2767 2768< 1> 4 2769 Output from Z_BLKFO_FOR_CISPACE 2770 ================================ 2771 2772 Generation of blocks and batches for: 2773 Space of state: 1 2774 Symmetry of state: 1 2775 2776 NOCSF = 1 2777 ZTEST: IATP, IBTP = 1 2 2778 Number of blocks 4 2779 Number of batches 1 2780 Number of blocks per batch: 2781 2782< 1> 4 2783 Output from Z_BLKFO_FOR_CISPACE 2784 ================================ 2785 2786 Generation of blocks and batches for: 2787 Space of state: 1 2788 Symmetry of state: 1 2789 2790 NOCSF = 1 2791 ZTEST: IATP, IBTP = 1 2 2792 Number of blocks 4 2793 Number of batches 1 2794 Number of blocks per batch: 2795 2796< 1> 4 2797 KCLBT, KSLBT(b) == 4 4 2798 WORK(KCLBT): 2799 2800< 1> 4 2801 ================= 2802 RASSG3 speaking: 2803 ================= 2804 RASSG3: NBATS = 1 2805 ITASK = SIGMA 2806 Output from SBLOCK 2807 ================== 2808 IPERTOP = 0 2809 SBLOCK : ISSPC,ICSPC 1 1 2810 LUC in SBLOCK 0 2811 I12 in SBLOCK = 2 2812 Ecore = -219.14078588866926 2813 NBLOCK = 4 2814 ITASK = SIGMA 2815 In SBLOCK after SBLOCKS, IDC = 2 2816 Information from RFTTS 2817 ======================= 2818 Input vector 2819 Batch of blocks 2820 ================= 2821 2822 Number of blocks in batch 4 2823 Iasm iatp ibtp : 1 1 1 2824 ============================ 28250 1 -0.1338355565051073E+03 2826 Iasm iatp ibtp : 4 1 1 2827 ============================ 28280 1 -0.8537499776603994E+02 0.1115423345527730E+03 28290 2 0.1115423345527730E+03 0.6971143460800172E+01 2830 Information from RFTTS 2831 ======================= 2832 Output vector 2833 Batch of blocks 2834 ================= 2835 2836 Number of blocks in batch 4 2837 Iasm iatp ibtp : 1 1 1 2838 ============================ 28390 1 -.1338356E+03 2840 Iasm iatp ibtp : 4 1 1 2841 ============================ 28420 1 -.8537500E+02 28430 2 0.1115423E+03 0.6971143E+01 2844 2845 ======================= 2846 Information from SCDTTS 2847 ======================= 2848 Input vector 2849 Batch of blocks 2850 ================= 2851 2852 Number of blocks in batch 4 2853 Iasm iatp ibtp : 1 1 1 2854 ============================ 28550 1 -.1338356E+03 2856 Iasm iatp ibtp : 4 1 1 2857 ============================ 28580 1 -.8537500E+02 28590 2 0.1115423E+03 0.6971143E+01 2860 Output vector 2861 Batch of blocks 2862 ================= 2863 2864 Number of blocks in batch 4 2865 Iasm iatp ibtp : 1 1 1 2866 ============================ 28670 1 -.1338356E+03 2868 Iasm iatp ibtp : 4 1 1 2869 ============================ 28700 1 -.8537500E+02 28710 2 0.1577447E+03 0.6971143E+01 2872 Leaving SBLOCK 2873 2874 global array: CONVC2[1:4,1:1], handle: -985 2875 2876 1 2877 ----------- 2878 1 -133.83556 2879 2 -85.37500 2880 3 157.74468 2881 4 6.97114 2882 2883 global array: CONVC2[1:4,1:1], handle: -985 2884 2885 1 2886 ----------- 2887 1 -133.83556 2888 2 -85.37500 2889 3 157.74468 2890 4 6.97114 2891 2892 global array: CONVC1[1:4,1:1], handle: -986 2893 2894 1 2895 ----------- 2896 1 0.59749 2897 2 0.38139 2898 3 -0.70473 2899 4 -0.03013 2900 Final S-vector 2901 Leaving RASSG3 2902 NSVAR elements of output vector from RASSG3 29030 1 -0.1338355565051073E+03 -0.8537499776603994E+02 0.1577446823032888E+03 0.6971143460800172E+01 2904 2905 Output vector from MV7 2906 ===================== 2907 2908 global array: CONVC1[1:4,1:1], handle: -986 2909 2910 1 2911 ----------- 2912 1 -0.25362 2913 2 -0.13218 2914 3 -0.24698 2915 4 -0.92585 2916 2917 Information from MV7: 2918 ====================== 2919 2920 Task is SIGMA 2921 Input vector to MV7 2922 =================== 2923 MV7TEST: IATP, IBTP = 1 2 2924 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 2925 ICSM, ISSM = 1 1 2926 KCLBT, KSLBT(a) == 75429849 75429545 2927 WORK(KCLBT): 2928 2929< 1> 4 2930 Output from Z_BLKFO_FOR_CISPACE 2931 ================================ 2932 2933 Generation of blocks and batches for: 2934 Space of state: 1 2935 Symmetry of state: 1 2936 2937 NOCSF = 1 2938 ZTEST: IATP, IBTP = 1 2 2939 Number of blocks 4 2940 Number of batches 1 2941 Number of blocks per batch: 2942 2943< 1> 4 2944 Output from Z_BLKFO_FOR_CISPACE 2945 ================================ 2946 2947 Generation of blocks and batches for: 2948 Space of state: 1 2949 Symmetry of state: 1 2950 2951 NOCSF = 1 2952 ZTEST: IATP, IBTP = 1 2 2953 Number of blocks 4 2954 Number of batches 1 2955 Number of blocks per batch: 2956 2957< 1> 4 2958 KCLBT, KSLBT(b) == 4 4 2959 WORK(KCLBT): 2960 2961< 1> 4 2962 ================= 2963 RASSG3 speaking: 2964 ================= 2965 RASSG3: NBATS = 1 2966 ITASK = SIGMA 2967 Output from SBLOCK 2968 ================== 2969 IPERTOP = 0 2970 SBLOCK : ISSPC,ICSPC 1 1 2971 LUC in SBLOCK 0 2972 I12 in SBLOCK = 2 2973 Ecore = -219.14078588866926 2974 NBLOCK = 4 2975 ITASK = SIGMA 2976 In SBLOCK after SBLOCKS, IDC = 2 2977 Information from RFTTS 2978 ======================= 2979 Input vector 2980 Batch of blocks 2981 ================= 2982 2983 Number of blocks in batch 4 2984 Iasm iatp ibtp : 1 1 1 2985 ============================ 29860 1 0.5659843304836173E+02 2987 Iasm iatp ibtp : 4 1 1 2988 ============================ 29890 1 0.2947211265806316E+02 0.3914481572310490E+02 29900 2 0.3914481572310490E+02 0.2067914110542342E+03 2991 Information from RFTTS 2992 ======================= 2993 Output vector 2994 Batch of blocks 2995 ================= 2996 2997 Number of blocks in batch 4 2998 Iasm iatp ibtp : 1 1 1 2999 ============================ 30000 1 0.5659843E+02 3001 Iasm iatp ibtp : 4 1 1 3002 ============================ 30030 1 0.2947211E+02 30040 2 0.3914482E+02 0.2067914E+03 3005 3006 ======================= 3007 Information from SCDTTS 3008 ======================= 3009 Input vector 3010 Batch of blocks 3011 ================= 3012 3013 Number of blocks in batch 4 3014 Iasm iatp ibtp : 1 1 1 3015 ============================ 30160 1 0.5659843E+02 3017 Iasm iatp ibtp : 4 1 1 3018 ============================ 30190 1 0.2947211E+02 30200 2 0.3914482E+02 0.2067914E+03 3021 Output vector 3022 Batch of blocks 3023 ================= 3024 3025 Number of blocks in batch 4 3026 Iasm iatp ibtp : 1 1 1 3027 ============================ 30280 1 0.5659843E+02 3029 Iasm iatp ibtp : 4 1 1 3030 ============================ 30310 1 0.2947211E+02 30320 2 0.5535913E+02 0.2067914E+03 3033 Leaving SBLOCK 3034 3035 global array: CONVC2[1:4,1:1], handle: -985 3036 3037 1 3038 ----------- 3039 1 56.59843 3040 2 29.47211 3041 3 55.35913 3042 4 206.79141 3043 3044 global array: CONVC2[1:4,1:1], handle: -985 3045 3046 1 3047 ----------- 3048 1 56.59843 3049 2 29.47211 3050 3 55.35913 3051 4 206.79141 3052 3053 global array: CONVC1[1:4,1:1], handle: -986 3054 3055 1 3056 ----------- 3057 1 -0.25362 3058 2 -0.13218 3059 3 -0.24698 3060 4 -0.92585 3061 Final S-vector 3062 Leaving RASSG3 3063 NSVAR elements of output vector from RASSG3 30640 1 0.5659843304836173E+02 0.2947211265806317E+02 0.5535912929221053E+02 0.2067914110542342E+03 3065 3066 Output vector from MV7 3067 ===================== 3068 3069 global array: CONVC1[1:4,1:1], handle: -986 3070 3071 1 3072 ----------- 3073 1 0.65035 3074 2 0.14609 3075 3 0.64633 3076 4 -0.37143 3077 3078 Information from MV7: 3079 ====================== 3080 3081 Task is SIGMA 3082 Input vector to MV7 3083 =================== 3084 MV7TEST: IATP, IBTP = 1 2 3085 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 3086 ICSM, ISSM = 1 1 3087 KCLBT, KSLBT(a) == 75429849 75429545 3088 WORK(KCLBT): 3089 3090< 1> 4 3091 Output from Z_BLKFO_FOR_CISPACE 3092 ================================ 3093 3094 Generation of blocks and batches for: 3095 Space of state: 1 3096 Symmetry of state: 1 3097 3098 NOCSF = 1 3099 ZTEST: IATP, IBTP = 1 2 3100 Number of blocks 4 3101 Number of batches 1 3102 Number of blocks per batch: 3103 3104< 1> 4 3105 Output from Z_BLKFO_FOR_CISPACE 3106 ================================ 3107 3108 Generation of blocks and batches for: 3109 Space of state: 1 3110 Symmetry of state: 1 3111 3112 NOCSF = 1 3113 ZTEST: IATP, IBTP = 1 2 3114 Number of blocks 4 3115 Number of batches 1 3116 Number of blocks per batch: 3117 3118< 1> 4 3119 KCLBT, KSLBT(b) == 4 4 3120 WORK(KCLBT): 3121 3122< 1> 4 3123 ================= 3124 RASSG3 speaking: 3125 ================= 3126 RASSG3: NBATS = 1 3127 ITASK = SIGMA 3128 Output from SBLOCK 3129 ================== 3130 IPERTOP = 0 3131 SBLOCK : ISSPC,ICSPC 1 1 3132 LUC in SBLOCK 0 3133 I12 in SBLOCK = 2 3134 Ecore = -219.14078588866926 3135 NBLOCK = 4 3136 ITASK = SIGMA 3137 In SBLOCK after SBLOCKS, IDC = 2 3138 Information from RFTTS 3139 ======================= 3140 Input vector 3141 Batch of blocks 3142 ================= 3143 3144 Number of blocks in batch 4 3145 Iasm iatp ibtp : 1 1 1 3146 ============================ 31470 1 -0.1454794034141053E+03 3148 Iasm iatp ibtp : 4 1 1 3149 ============================ 31500 1 -0.3272571518311759E+02 -0.1020988295211692E+03 31510 2 -0.1020988295211692E+03 0.8294836884090067E+02 3152 Information from RFTTS 3153 ======================= 3154 Output vector 3155 Batch of blocks 3156 ================= 3157 3158 Number of blocks in batch 4 3159 Iasm iatp ibtp : 1 1 1 3160 ============================ 31610 1 -.1454794E+03 3162 Iasm iatp ibtp : 4 1 1 3163 ============================ 31640 1 -.3272572E+02 31650 2 -.1020988E+03 0.8294837E+02 3166 3167 ======================= 3168 Information from SCDTTS 3169 ======================= 3170 Input vector 3171 Batch of blocks 3172 ================= 3173 3174 Number of blocks in batch 4 3175 Iasm iatp ibtp : 1 1 1 3176 ============================ 31770 1 -.1454794E+03 3178 Iasm iatp ibtp : 4 1 1 3179 ============================ 31800 1 -.3272572E+02 31810 2 -.1020988E+03 0.8294837E+02 3182 Output vector 3183 Batch of blocks 3184 ================= 3185 3186 Number of blocks in batch 4 3187 Iasm iatp ibtp : 1 1 1 3188 ============================ 31890 1 -.1454794E+03 3190 Iasm iatp ibtp : 4 1 1 3191 ============================ 31920 1 -.3272572E+02 31930 2 -.1443895E+03 0.8294837E+02 3194 Leaving SBLOCK 3195 3196 global array: CONVC2[1:4,1:1], handle: -985 3197 3198 1 3199 ----------- 3200 1 -145.47940 3201 2 -32.72572 3202 3 -144.38955 3203 4 82.94837 3204 3205 global array: CONVC2[1:4,1:1], handle: -985 3206 3207 1 3208 ----------- 3209 1 -145.47940 3210 2 -32.72572 3211 3 -144.38955 3212 4 82.94837 3213 3214 global array: CONVC1[1:4,1:1], handle: -986 3215 3216 1 3217 ----------- 3218 1 0.65035 3219 2 0.14609 3220 3 0.64633 3221 4 -0.37143 3222 Final S-vector 3223 Leaving RASSG3 3224 NSVAR elements of output vector from RASSG3 32250 1 -0.1454794034141053E+03 -0.3272571518311759E+02 -0.1443895494112560E+03 0.8294836884090067E+02 3226 3227 Output vector from MV7 3228 ===================== 3229 >>> CI-OPT Iter Root E g-norm g-red 4 1-0.224363E+03 0.151E-12 0.129E+12 3230 Output from Z_BLKFO_FOR_CISPACE 3231 ================================ 3232 3233 Generation of blocks and batches for: 3234 Space of state: 1 3235 Symmetry of state: 1 3236 3237 NOCSF = 1 3238 ZTEST: IATP, IBTP = 1 2 3239 Number of blocks per batch: 3240 3241< 1> 4 3242 Output from Z_BLKFO_FOR_CISPACE 3243 ================================ 3244 3245 Generation of blocks and batches for: 3246 Space of state: 1 3247 Symmetry of state: 1 3248 3249 NOCSF = 1 3250 ZTEST: IATP, IBTP = 1 2 3251 Number of blocks per batch: 3252 3253< 1> 4 3254 Energy from density -224.36313504188453 3255 Energy and residual from CI : -224.36313504188462 1.5141466071843214E-013 3256 Energy from density matrices -224.36313504188453 3257 Norm of updated kappa step = 1.2809908819937675E-002 3258 Energy for rotated orbitals -224.36357435546697 3259 3260 ---------------------------------- 3261 Output from outer iteration 4 3262 ---------------------------------- 3263 3264 3265 NDET_MAX, NDET = 4 4 3266 Number of STRING determinants/combinations 4 3267 Output from Z_BLKFO_FOR_CISPACE 3268 ================================ 3269 3270 Generation of blocks and batches for: 3271 Space of state: 1 3272 Symmetry of state: 1 3273 3274 NOCSF = 1 3275 ZTEST: IATP, IBTP = 1 2 3276 Number of blocks per batch: 3277 3278< 1> 4 3279 Output from Z_BLKFO_FOR_CISPACE 3280 ================================ 3281 3282 Generation of blocks and batches for: 3283 Space of state: 1 3284 Symmetry of state: 1 3285 3286 NOCSF = 1 3287 ZTEST: IATP, IBTP = 1 2 3288 Number of blocks per batch: 3289 3290< 1> 4 3291 Number of blocks 4 3292 Number of batches 1 3293 3294 global array: CONVC1[1:4,1:1], handle: -986 3295 3296 1 3297 ----------- 3298 1 -0.42098 3299 2 0.88542 3300 3 0.19121 3301 4 -0.04738 3302 3303 3304 *** information from ci diagonalization *** 3305 MINDV4 in action 3306 Convergence threshold for residual = 9.9999999999999995E-007 3307 3308 Information from MV7: 3309 ====================== 3310 3311 Task is SIGMA 3312 Input vector to MV7 3313 =================== 3314 MV7TEST: IATP, IBTP = 1 2 3315 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 3316 ICSM, ISSM = 1 1 3317 KCLBT, KSLBT(a) == 75429849 75429545 3318 WORK(KCLBT): 3319 3320< 1> 4 3321 Output from Z_BLKFO_FOR_CISPACE 3322 ================================ 3323 3324 Generation of blocks and batches for: 3325 Space of state: 1 3326 Symmetry of state: 1 3327 3328 NOCSF = 1 3329 ZTEST: IATP, IBTP = 1 2 3330 Number of blocks 4 3331 Number of batches 1 3332 Number of blocks per batch: 3333 3334< 1> 4 3335 Output from Z_BLKFO_FOR_CISPACE 3336 ================================ 3337 3338 Generation of blocks and batches for: 3339 Space of state: 1 3340 Symmetry of state: 1 3341 3342 NOCSF = 1 3343 ZTEST: IATP, IBTP = 1 2 3344 Number of blocks 4 3345 Number of batches 1 3346 Number of blocks per batch: 3347 3348< 1> 4 3349 KCLBT, KSLBT(b) == 4 4 3350 WORK(KCLBT): 3351 3352< 1> 4 3353 ================= 3354 RASSG3 speaking: 3355 ================= 3356 RASSG3: NBATS = 1 3357 ITASK = SIGMA 3358 Output from SBLOCK 3359 ================== 3360 IPERTOP = 0 3361 SBLOCK : ISSPC,ICSPC 1 1 3362 LUC in SBLOCK 0 3363 I12 in SBLOCK = 2 3364 Ecore = -219.12987334923696 3365 NBLOCK = 4 3366 ITASK = SIGMA 3367 In SBLOCK after SBLOCKS, IDC = 2 3368 Information from RFTTS 3369 ======================= 3370 Input vector 3371 Batch of blocks 3372 ================= 3373 3374 Number of blocks in batch 4 3375 Iasm iatp ibtp : 1 1 1 3376 ============================ 33770 1 0.9445685342170950E+02 3378 Iasm iatp ibtp : 4 1 1 3379 ============================ 33800 1 -0.1986524655359899E+03 -0.3034092262038560E+02 33810 2 -0.3034092262038560E+02 0.1062879054564368E+02 3382 Information from RFTTS 3383 ======================= 3384 Output vector 3385 Batch of blocks 3386 ================= 3387 3388 Number of blocks in batch 4 3389 Iasm iatp ibtp : 1 1 1 3390 ============================ 33910 1 0.9445685E+02 3392 Iasm iatp ibtp : 4 1 1 3393 ============================ 33940 1 -.1986525E+03 33950 2 -.3034092E+02 0.1062879E+02 3396 3397 ======================= 3398 Information from SCDTTS 3399 ======================= 3400 Input vector 3401 Batch of blocks 3402 ================= 3403 3404 Number of blocks in batch 4 3405 Iasm iatp ibtp : 1 1 1 3406 ============================ 34070 1 0.9445685E+02 3408 Iasm iatp ibtp : 4 1 1 3409 ============================ 34100 1 -.1986525E+03 34110 2 -.3034092E+02 0.1062879E+02 3412 Output vector 3413 Batch of blocks 3414 ================= 3415 3416 Number of blocks in batch 4 3417 Iasm iatp ibtp : 1 1 1 3418 ============================ 34190 1 0.9445685E+02 3420 Iasm iatp ibtp : 4 1 1 3421 ============================ 34220 1 -.1986525E+03 34230 2 -.4290854E+02 0.1062879E+02 3424 Leaving SBLOCK 3425 3426 global array: CONVC2[1:4,1:1], handle: -985 3427 3428 1 3429 ----------- 3430 1 94.45685 3431 2 -198.65247 3432 3 -42.90854 3433 4 10.62879 3434 3435 global array: CONVC2[1:4,1:1], handle: -985 3436 3437 1 3438 ----------- 3439 1 94.45685 3440 2 -198.65247 3441 3 -42.90854 3442 4 10.62879 3443 3444 global array: CONVC1[1:4,1:1], handle: -986 3445 3446 1 3447 ----------- 3448 1 -0.42098 3449 2 0.88542 3450 3 0.19121 3451 4 -0.04738 3452 Final S-vector 3453 Leaving RASSG3 3454 NSVAR elements of output vector from RASSG3 34550 1 0.9445685342170948E+02 -0.1986524655359899E+03 -0.4290854426466194E+02 0.1062879054564368E+02 3456 3457 Output vector from MV7 3458 ===================== 3459 3460 global array: CONVC1[1:4,1:1], handle: -986 3461 3462 1 3463 ----------- 3464 1 0.58098 3465 2 0.42315 3466 3 -0.69330 3467 4 -0.05238 3468 3469 Information from MV7: 3470 ====================== 3471 3472 Task is SIGMA 3473 Input vector to MV7 3474 =================== 3475 MV7TEST: IATP, IBTP = 1 2 3476 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 3477 ICSM, ISSM = 1 1 3478 KCLBT, KSLBT(a) == 75429849 75429545 3479 WORK(KCLBT): 3480 3481< 1> 4 3482 Output from Z_BLKFO_FOR_CISPACE 3483 ================================ 3484 3485 Generation of blocks and batches for: 3486 Space of state: 1 3487 Symmetry of state: 1 3488 3489 NOCSF = 1 3490 ZTEST: IATP, IBTP = 1 2 3491 Number of blocks 4 3492 Number of batches 1 3493 Number of blocks per batch: 3494 3495< 1> 4 3496 Output from Z_BLKFO_FOR_CISPACE 3497 ================================ 3498 3499 Generation of blocks and batches for: 3500 Space of state: 1 3501 Symmetry of state: 1 3502 3503 NOCSF = 1 3504 ZTEST: IATP, IBTP = 1 2 3505 Number of blocks 4 3506 Number of batches 1 3507 Number of blocks per batch: 3508 3509< 1> 4 3510 KCLBT, KSLBT(b) == 4 4 3511 WORK(KCLBT): 3512 3513< 1> 4 3514 ================= 3515 RASSG3 speaking: 3516 ================= 3517 RASSG3: NBATS = 1 3518 ITASK = SIGMA 3519 Output from SBLOCK 3520 ================== 3521 IPERTOP = 0 3522 SBLOCK : ISSPC,ICSPC 1 1 3523 LUC in SBLOCK 0 3524 I12 in SBLOCK = 2 3525 Ecore = -219.12987334923696 3526 NBLOCK = 4 3527 ITASK = SIGMA 3528 In SBLOCK after SBLOCKS, IDC = 2 3529 Information from RFTTS 3530 ======================= 3531 Input vector 3532 Batch of blocks 3533 ================= 3534 3535 Number of blocks in batch 4 3536 Iasm iatp ibtp : 1 1 1 3537 ============================ 35380 1 -0.1301375823939407E+03 3539 Iasm iatp ibtp : 4 1 1 3540 ============================ 35410 1 -0.9473763875473266E+02 0.1097263653805898E+03 35420 2 0.1097263653805898E+03 0.1195141146681313E+02 3543 Information from RFTTS 3544 ======================= 3545 Output vector 3546 Batch of blocks 3547 ================= 3548 3549 Number of blocks in batch 4 3550 Iasm iatp ibtp : 1 1 1 3551 ============================ 35520 1 -.1301376E+03 3553 Iasm iatp ibtp : 4 1 1 3554 ============================ 35550 1 -.9473764E+02 35560 2 0.1097264E+03 0.1195141E+02 3557 3558 ======================= 3559 Information from SCDTTS 3560 ======================= 3561 Input vector 3562 Batch of blocks 3563 ================= 3564 3565 Number of blocks in batch 4 3566 Iasm iatp ibtp : 1 1 1 3567 ============================ 35680 1 -.1301376E+03 3569 Iasm iatp ibtp : 4 1 1 3570 ============================ 35710 1 -.9473764E+02 35720 2 0.1097264E+03 0.1195141E+02 3573 Output vector 3574 Batch of blocks 3575 ================= 3576 3577 Number of blocks in batch 4 3578 Iasm iatp ibtp : 1 1 1 3579 ============================ 35800 1 -.1301376E+03 3581 Iasm iatp ibtp : 4 1 1 3582 ============================ 35830 1 -.9473764E+02 35840 2 0.1551765E+03 0.1195141E+02 3585 Leaving SBLOCK 3586 3587 global array: CONVC2[1:4,1:1], handle: -985 3588 3589 1 3590 ----------- 3591 1 -130.13758 3592 2 -94.73764 3593 3 155.17651 3594 4 11.95141 3595 3596 global array: CONVC2[1:4,1:1], handle: -985 3597 3598 1 3599 ----------- 3600 1 -130.13758 3601 2 -94.73764 3602 3 155.17651 3603 4 11.95141 3604 3605 global array: CONVC1[1:4,1:1], handle: -986 3606 3607 1 3608 ----------- 3609 1 0.58098 3610 2 0.42315 3611 3 -0.69330 3612 4 -0.05238 3613 Final S-vector 3614 Leaving RASSG3 3615 NSVAR elements of output vector from RASSG3 36160 1 -0.1301375823939407E+03 -0.9473763875473264E+02 0.1551765140711358E+03 0.1195141146681313E+02 3617 3618 Output vector from MV7 3619 ===================== 3620 3621 global array: CONVC1[1:4,1:1], handle: -986 3622 3623 1 3624 ----------- 3625 1 -0.26565 3626 2 -0.12636 3627 3 -0.22964 3628 4 -0.92776 3629 3630 Information from MV7: 3631 ====================== 3632 3633 Task is SIGMA 3634 Input vector to MV7 3635 =================== 3636 MV7TEST: IATP, IBTP = 1 2 3637 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 3638 ICSM, ISSM = 1 1 3639 KCLBT, KSLBT(a) == 75429849 75429545 3640 WORK(KCLBT): 3641 3642< 1> 4 3643 Output from Z_BLKFO_FOR_CISPACE 3644 ================================ 3645 3646 Generation of blocks and batches for: 3647 Space of state: 1 3648 Symmetry of state: 1 3649 3650 NOCSF = 1 3651 ZTEST: IATP, IBTP = 1 2 3652 Number of blocks 4 3653 Number of batches 1 3654 Number of blocks per batch: 3655 3656< 1> 4 3657 Output from Z_BLKFO_FOR_CISPACE 3658 ================================ 3659 3660 Generation of blocks and batches for: 3661 Space of state: 1 3662 Symmetry of state: 1 3663 3664 NOCSF = 1 3665 ZTEST: IATP, IBTP = 1 2 3666 Number of blocks 4 3667 Number of batches 1 3668 Number of blocks per batch: 3669 3670< 1> 4 3671 KCLBT, KSLBT(b) == 4 4 3672 WORK(KCLBT): 3673 3674< 1> 4 3675 ================= 3676 RASSG3 speaking: 3677 ================= 3678 RASSG3: NBATS = 1 3679 ITASK = SIGMA 3680 Output from SBLOCK 3681 ================== 3682 IPERTOP = 0 3683 SBLOCK : ISSPC,ICSPC 1 1 3684 LUC in SBLOCK 0 3685 I12 in SBLOCK = 2 3686 Ecore = -219.12987334923696 3687 NBLOCK = 4 3688 ITASK = SIGMA 3689 In SBLOCK after SBLOCKS, IDC = 2 3690 Information from RFTTS 3691 ======================= 3692 Input vector 3693 Batch of blocks 3694 ================= 3695 3696 Number of blocks in batch 4 3697 Iasm iatp ibtp : 1 1 1 3698 ============================ 36990 1 0.5929617049521082E+02 3700 Iasm iatp ibtp : 4 1 1 3701 ============================ 37020 1 0.2816606273305137E+02 0.3640548022054750E+02 37030 2 0.3640548022054750E+02 0.2072080576484276E+03 3704 Information from RFTTS 3705 ======================= 3706 Output vector 3707 Batch of blocks 3708 ================= 3709 3710 Number of blocks in batch 4 3711 Iasm iatp ibtp : 1 1 1 3712 ============================ 37130 1 0.5929617E+02 3714 Iasm iatp ibtp : 4 1 1 3715 ============================ 37160 1 0.2816606E+02 37170 2 0.3640548E+02 0.2072081E+03 3718 3719 ======================= 3720 Information from SCDTTS 3721 ======================= 3722 Input vector 3723 Batch of blocks 3724 ================= 3725 3726 Number of blocks in batch 4 3727 Iasm iatp ibtp : 1 1 1 3728 ============================ 37290 1 0.5929617E+02 3730 Iasm iatp ibtp : 4 1 1 3731 ============================ 37320 1 0.2816606E+02 37330 2 0.3640548E+02 0.2072081E+03 3734 Output vector 3735 Batch of blocks 3736 ================= 3737 3738 Number of blocks in batch 4 3739 Iasm iatp ibtp : 1 1 1 3740 ============================ 37410 1 0.5929617E+02 3742 Iasm iatp ibtp : 4 1 1 3743 ============================ 37440 1 0.2816606E+02 37450 2 0.5148512E+02 0.2072081E+03 3746 Leaving SBLOCK 3747 3748 global array: CONVC2[1:4,1:1], handle: -985 3749 3750 1 3751 ----------- 3752 1 59.29617 3753 2 28.16606 3754 3 51.48512 3755 4 207.20806 3756 3757 global array: CONVC2[1:4,1:1], handle: -985 3758 3759 1 3760 ----------- 3761 1 59.29617 3762 2 28.16606 3763 3 51.48512 3764 4 207.20806 3765 3766 global array: CONVC1[1:4,1:1], handle: -986 3767 3768 1 3769 ----------- 3770 1 -0.26565 3771 2 -0.12636 3772 3 -0.22964 3773 4 -0.92776 3774 Final S-vector 3775 Leaving RASSG3 3776 NSVAR elements of output vector from RASSG3 37770 1 0.5929617049521082E+02 0.2816606273305137E+02 0.5148512387260374E+02 0.2072080576484276E+03 3778 3779 Output vector from MV7 3780 ===================== 3781 3782 global array: CONVC1[1:4,1:1], handle: -986 3783 3784 1 3785 ----------- 3786 1 0.64395 3787 2 0.14494 3788 3 0.65578 3789 4 -0.36644 3790 3791 Information from MV7: 3792 ====================== 3793 3794 Task is SIGMA 3795 Input vector to MV7 3796 =================== 3797 MV7TEST: IATP, IBTP = 1 2 3798 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 3799 ICSM, ISSM = 1 1 3800 KCLBT, KSLBT(a) == 75429849 75429545 3801 WORK(KCLBT): 3802 3803< 1> 4 3804 Output from Z_BLKFO_FOR_CISPACE 3805 ================================ 3806 3807 Generation of blocks and batches for: 3808 Space of state: 1 3809 Symmetry of state: 1 3810 3811 NOCSF = 1 3812 ZTEST: IATP, IBTP = 1 2 3813 Number of blocks 4 3814 Number of batches 1 3815 Number of blocks per batch: 3816 3817< 1> 4 3818 Output from Z_BLKFO_FOR_CISPACE 3819 ================================ 3820 3821 Generation of blocks and batches for: 3822 Space of state: 1 3823 Symmetry of state: 1 3824 3825 NOCSF = 1 3826 ZTEST: IATP, IBTP = 1 2 3827 Number of blocks 4 3828 Number of batches 1 3829 Number of blocks per batch: 3830 3831< 1> 4 3832 KCLBT, KSLBT(b) == 4 4 3833 WORK(KCLBT): 3834 3835< 1> 4 3836 ================= 3837 RASSG3 speaking: 3838 ================= 3839 RASSG3: NBATS = 1 3840 ITASK = SIGMA 3841 Output from SBLOCK 3842 ================== 3843 IPERTOP = 0 3844 SBLOCK : ISSPC,ICSPC 1 1 3845 LUC in SBLOCK 0 3846 I12 in SBLOCK = 2 3847 Ecore = -219.12987334923696 3848 NBLOCK = 4 3849 ITASK = SIGMA 3850 In SBLOCK after SBLOCKS, IDC = 2 3851 Information from RFTTS 3852 ======================= 3853 Input vector 3854 Batch of blocks 3855 ================= 3856 3857 Number of blocks in batch 4 3858 Iasm iatp ibtp : 1 1 1 3859 ============================ 38600 1 -0.1440486636782620E+03 3861 Iasm iatp ibtp : 4 1 1 3862 ============================ 38630 1 -0.3247548735290473E+02 -0.1035901851798136E+03 38640 2 -0.1035901851798136E+03 0.8182258911518440E+02 3865 Information from RFTTS 3866 ======================= 3867 Output vector 3868 Batch of blocks 3869 ================= 3870 3871 Number of blocks in batch 4 3872 Iasm iatp ibtp : 1 1 1 3873 ============================ 38740 1 -.1440487E+03 3875 Iasm iatp ibtp : 4 1 1 3876 ============================ 38770 1 -.3247549E+02 38780 2 -.1035902E+03 0.8182259E+02 3879 3880 ======================= 3881 Information from SCDTTS 3882 ======================= 3883 Input vector 3884 Batch of blocks 3885 ================= 3886 3887 Number of blocks in batch 4 3888 Iasm iatp ibtp : 1 1 1 3889 ============================ 38900 1 -.1440487E+03 3891 Iasm iatp ibtp : 4 1 1 3892 ============================ 38930 1 -.3247549E+02 38940 2 -.1035902E+03 0.8182259E+02 3895 Output vector 3896 Batch of blocks 3897 ================= 3898 3899 Number of blocks in batch 4 3900 Iasm iatp ibtp : 1 1 1 3901 ============================ 39020 1 -.1440487E+03 3903 Iasm iatp ibtp : 4 1 1 3904 ============================ 39050 1 -.3247549E+02 39060 2 -.1464986E+03 0.8182259E+02 3907 Leaving SBLOCK 3908 3909 global array: CONVC2[1:4,1:1], handle: -985 3910 3911 1 3912 ----------- 3913 1 -144.04866 3914 2 -32.47549 3915 3 -146.49864 3916 4 81.82259 3917 3918 global array: CONVC2[1:4,1:1], handle: -985 3919 3920 1 3921 ----------- 3922 1 -144.04866 3923 2 -32.47549 3924 3 -146.49864 3925 4 81.82259 3926 3927 global array: CONVC1[1:4,1:1], handle: -986 3928 3929 1 3930 ----------- 3931 1 0.64395 3932 2 0.14494 3933 3 0.65578 3934 4 -0.36644 3935 Final S-vector 3936 Leaving RASSG3 3937 NSVAR elements of output vector from RASSG3 39380 1 -0.1440486636782620E+03 -0.3247548735290473E+02 -0.1464986448100328E+03 0.8182258911518440E+02 3939 3940 Output vector from MV7 3941 ===================== 3942 >>> CI-OPT Iter Root E g-norm g-red 4 1-0.224364E+03 0.292E-13 0.313E+12 3943 Output from Z_BLKFO_FOR_CISPACE 3944 ================================ 3945 3946 Generation of blocks and batches for: 3947 Space of state: 1 3948 Symmetry of state: 1 3949 3950 NOCSF = 1 3951 ZTEST: IATP, IBTP = 1 2 3952 Number of blocks per batch: 3953 3954< 1> 4 3955 Output from Z_BLKFO_FOR_CISPACE 3956 ================================ 3957 3958 Generation of blocks and batches for: 3959 Space of state: 1 3960 Symmetry of state: 1 3961 3962 NOCSF = 1 3963 ZTEST: IATP, IBTP = 1 2 3964 Number of blocks per batch: 3965 3966< 1> 4 3967 Energy from density -224.36377774941303 3968 Energy and residual from CI : -224.36377774941303 2.9237587526348906E-014 3969 Energy from density matrices -224.36377774941303 3970 Norm of updated kappa step = 5.8926521356221315E-003 3971 Energy for rotated orbitals -224.36387015036888 3972 3973 ---------------------------------- 3974 Output from outer iteration 5 3975 ---------------------------------- 3976 3977 3978 NDET_MAX, NDET = 4 4 3979 Number of STRING determinants/combinations 4 3980 Output from Z_BLKFO_FOR_CISPACE 3981 ================================ 3982 3983 Generation of blocks and batches for: 3984 Space of state: 1 3985 Symmetry of state: 1 3986 3987 NOCSF = 1 3988 ZTEST: IATP, IBTP = 1 2 3989 Number of blocks per batch: 3990 3991< 1> 4 3992 Output from Z_BLKFO_FOR_CISPACE 3993 ================================ 3994 3995 Generation of blocks and batches for: 3996 Space of state: 1 3997 Symmetry of state: 1 3998 3999 NOCSF = 1 4000 ZTEST: IATP, IBTP = 1 2 4001 Number of blocks per batch: 4002 4003< 1> 4 4004 Number of blocks 4 4005 Number of batches 1 4006 4007 global array: CONVC1[1:4,1:1], handle: -986 4008 4009 1 4010 ----------- 4011 1 -0.43279 4012 2 0.87653 4013 3 0.20687 4014 4 -0.03984 4015 4016 4017 *** information from ci diagonalization *** 4018 MINDV4 in action 4019 Convergence threshold for residual = 9.9999999999999995E-007 4020 4021 Information from MV7: 4022 ====================== 4023 4024 Task is SIGMA 4025 Input vector to MV7 4026 =================== 4027 MV7TEST: IATP, IBTP = 1 2 4028 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 4029 ICSM, ISSM = 1 1 4030 KCLBT, KSLBT(a) == 75429849 75429545 4031 WORK(KCLBT): 4032 4033< 1> 4 4034 Output from Z_BLKFO_FOR_CISPACE 4035 ================================ 4036 4037 Generation of blocks and batches for: 4038 Space of state: 1 4039 Symmetry of state: 1 4040 4041 NOCSF = 1 4042 ZTEST: IATP, IBTP = 1 2 4043 Number of blocks 4 4044 Number of batches 1 4045 Number of blocks per batch: 4046 4047< 1> 4 4048 Output from Z_BLKFO_FOR_CISPACE 4049 ================================ 4050 4051 Generation of blocks and batches for: 4052 Space of state: 1 4053 Symmetry of state: 1 4054 4055 NOCSF = 1 4056 ZTEST: IATP, IBTP = 1 2 4057 Number of blocks 4 4058 Number of batches 1 4059 Number of blocks per batch: 4060 4061< 1> 4 4062 KCLBT, KSLBT(b) == 4 4 4063 WORK(KCLBT): 4064 4065< 1> 4 4066 ================= 4067 RASSG3 speaking: 4068 ================= 4069 RASSG3: NBATS = 1 4070 ITASK = SIGMA 4071 Output from SBLOCK 4072 ================== 4073 IPERTOP = 0 4074 SBLOCK : ISSPC,ICSPC 1 1 4075 LUC in SBLOCK 0 4076 I12 in SBLOCK = 2 4077 Ecore = -219.12462809504876 4078 NBLOCK = 4 4079 ITASK = SIGMA 4080 In SBLOCK after SBLOCKS, IDC = 2 4081 Information from RFTTS 4082 ======================= 4083 Input vector 4084 Batch of blocks 4085 ================= 4086 4087 Number of blocks in batch 4 4088 Iasm iatp ibtp : 1 1 1 4089 ============================ 40900 1 0.9710438105079645E+02 4091 Iasm iatp ibtp : 4 1 1 4092 ============================ 40930 1 -0.1966608906141506E+03 -0.3282145489551943E+02 40940 2 -0.3282145489551943E+02 0.8937769666089919E+01 4095 Information from RFTTS 4096 ======================= 4097 Output vector 4098 Batch of blocks 4099 ================= 4100 4101 Number of blocks in batch 4 4102 Iasm iatp ibtp : 1 1 1 4103 ============================ 41040 1 0.9710438E+02 4105 Iasm iatp ibtp : 4 1 1 4106 ============================ 41070 1 -.1966609E+03 41080 2 -.3282145E+02 0.8937770E+01 4109 4110 ======================= 4111 Information from SCDTTS 4112 ======================= 4113 Input vector 4114 Batch of blocks 4115 ================= 4116 4117 Number of blocks in batch 4 4118 Iasm iatp ibtp : 1 1 1 4119 ============================ 41200 1 0.9710438E+02 4121 Iasm iatp ibtp : 4 1 1 4122 ============================ 41230 1 -.1966609E+03 41240 2 -.3282145E+02 0.8937770E+01 4125 Output vector 4126 Batch of blocks 4127 ================= 4128 4129 Number of blocks in batch 4 4130 Iasm iatp ibtp : 1 1 1 4131 ============================ 41320 1 0.9710438E+02 4133 Iasm iatp ibtp : 4 1 1 4134 ============================ 41350 1 -.1966609E+03 41360 2 -.4641655E+02 0.8937770E+01 4137 Leaving SBLOCK 4138 4139 global array: CONVC2[1:4,1:1], handle: -985 4140 4141 1 4142 ----------- 4143 1 97.10438 4144 2 -196.66089 4145 3 -46.41655 4146 4 8.93777 4147 4148 global array: CONVC2[1:4,1:1], handle: -985 4149 4150 1 4151 ----------- 4152 1 97.10438 4153 2 -196.66089 4154 3 -46.41655 4155 4 8.93777 4156 4157 global array: CONVC1[1:4,1:1], handle: -986 4158 4159 1 4160 ----------- 4161 1 -0.43279 4162 2 0.87653 4163 3 0.20687 4164 4 -0.03984 4165 Final S-vector 4166 Leaving RASSG3 4167 NSVAR elements of output vector from RASSG3 41680 1 0.9710438105079645E+02 -0.1966608906141506E+03 -0.4641654665006040E+02 0.8937769666089919E+01 4169 4170 Output vector from MV7 4171 ===================== 4172 4173 global array: CONVC1[1:4,1:1], handle: -986 4174 4175 1 4176 ----------- 4177 1 0.58191 4178 2 0.44477 4179 3 -0.67835 4180 4 -0.05828 4181 4182 Information from MV7: 4183 ====================== 4184 4185 Task is SIGMA 4186 Input vector to MV7 4187 =================== 4188 MV7TEST: IATP, IBTP = 1 2 4189 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 4190 ICSM, ISSM = 1 1 4191 KCLBT, KSLBT(a) == 75429849 75429545 4192 WORK(KCLBT): 4193 4194< 1> 4 4195 Output from Z_BLKFO_FOR_CISPACE 4196 ================================ 4197 4198 Generation of blocks and batches for: 4199 Space of state: 1 4200 Symmetry of state: 1 4201 4202 NOCSF = 1 4203 ZTEST: IATP, IBTP = 1 2 4204 Number of blocks 4 4205 Number of batches 1 4206 Number of blocks per batch: 4207 4208< 1> 4 4209 Output from Z_BLKFO_FOR_CISPACE 4210 ================================ 4211 4212 Generation of blocks and batches for: 4213 Space of state: 1 4214 Symmetry of state: 1 4215 4216 NOCSF = 1 4217 ZTEST: IATP, IBTP = 1 2 4218 Number of blocks 4 4219 Number of batches 1 4220 Number of blocks per batch: 4221 4222< 1> 4 4223 KCLBT, KSLBT(b) == 4 4 4224 WORK(KCLBT): 4225 4226< 1> 4 4227 ================= 4228 RASSG3 speaking: 4229 ================= 4230 RASSG3: NBATS = 1 4231 ITASK = SIGMA 4232 Output from SBLOCK 4233 ================== 4234 IPERTOP = 0 4235 SBLOCK : ISSPC,ICSPC 1 1 4236 LUC in SBLOCK 0 4237 I12 in SBLOCK = 2 4238 Ecore = -219.12462809504876 4239 NBLOCK = 4 4240 ITASK = SIGMA 4241 In SBLOCK after SBLOCKS, IDC = 2 4242 Information from RFTTS 4243 ======================= 4244 Input vector 4245 Batch of blocks 4246 ================= 4247 4248 Number of blocks in batch 4 4249 Iasm iatp ibtp : 1 1 1 4250 ============================ 42510 1 -0.1303418752614942E+03 4252 Iasm iatp ibtp : 4 1 1 4253 ============================ 42540 1 -0.9958164807094926E+02 0.1073599440478307E+03 42550 2 0.1073599440478307E+03 0.1327125254299319E+02 4256 Information from RFTTS 4257 ======================= 4258 Output vector 4259 Batch of blocks 4260 ================= 4261 4262 Number of blocks in batch 4 4263 Iasm iatp ibtp : 1 1 1 4264 ============================ 42650 1 -.1303419E+03 4266 Iasm iatp ibtp : 4 1 1 4267 ============================ 42680 1 -.9958165E+02 42690 2 0.1073599E+03 0.1327125E+02 4270 4271 ======================= 4272 Information from SCDTTS 4273 ======================= 4274 Input vector 4275 Batch of blocks 4276 ================= 4277 4278 Number of blocks in batch 4 4279 Iasm iatp ibtp : 1 1 1 4280 ============================ 42810 1 -.1303419E+03 4282 Iasm iatp ibtp : 4 1 1 4283 ============================ 42840 1 -.9958165E+02 42850 2 0.1073599E+03 0.1327125E+02 4286 Output vector 4287 Batch of blocks 4288 ================= 4289 4290 Number of blocks in batch 4 4291 Iasm iatp ibtp : 1 1 1 4292 ============================ 42930 1 -.1303419E+03 4294 Iasm iatp ibtp : 4 1 1 4295 ============================ 42960 1 -.9958165E+02 42970 2 0.1518299E+03 0.1327125E+02 4298 Leaving SBLOCK 4299 4300 global array: CONVC2[1:4,1:1], handle: -985 4301 4302 1 4303 ----------- 4304 1 -130.34188 4305 2 -99.58165 4306 3 151.82989 4307 4 13.27125 4308 4309 global array: CONVC2[1:4,1:1], handle: -985 4310 4311 1 4312 ----------- 4313 1 -130.34188 4314 2 -99.58165 4315 3 151.82989 4316 4 13.27125 4317 4318 global array: CONVC1[1:4,1:1], handle: -986 4319 4320 1 4321 ----------- 4322 1 0.58191 4323 2 0.44477 4324 3 -0.67835 4325 4 -0.05828 4326 Final S-vector 4327 Leaving RASSG3 4328 NSVAR elements of output vector from RASSG3 43290 1 -0.1303418752614942E+03 -0.9958164807094926E+02 0.1518298889280588E+03 0.1327125254299318E+02 4330 4331 Output vector from MV7 4332 ===================== 4333 4334 global array: CONVC1[1:4,1:1], handle: -986 4335 4336 1 4337 ----------- 4338 1 -0.27202 4339 2 -0.12131 4340 3 -0.23336 4341 4 -0.92565 4342 4343 Information from MV7: 4344 ====================== 4345 4346 Task is SIGMA 4347 Input vector to MV7 4348 =================== 4349 MV7TEST: IATP, IBTP = 1 2 4350 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 4351 ICSM, ISSM = 1 1 4352 KCLBT, KSLBT(a) == 75429849 75429545 4353 WORK(KCLBT): 4354 4355< 1> 4 4356 Output from Z_BLKFO_FOR_CISPACE 4357 ================================ 4358 4359 Generation of blocks and batches for: 4360 Space of state: 1 4361 Symmetry of state: 1 4362 4363 NOCSF = 1 4364 ZTEST: IATP, IBTP = 1 2 4365 Number of blocks 4 4366 Number of batches 1 4367 Number of blocks per batch: 4368 4369< 1> 4 4370 Output from Z_BLKFO_FOR_CISPACE 4371 ================================ 4372 4373 Generation of blocks and batches for: 4374 Space of state: 1 4375 Symmetry of state: 1 4376 4377 NOCSF = 1 4378 ZTEST: IATP, IBTP = 1 2 4379 Number of blocks 4 4380 Number of batches 1 4381 Number of blocks per batch: 4382 4383< 1> 4 4384 KCLBT, KSLBT(b) == 4 4 4385 WORK(KCLBT): 4386 4387< 1> 4 4388 ================= 4389 RASSG3 speaking: 4390 ================= 4391 RASSG3: NBATS = 1 4392 ITASK = SIGMA 4393 Output from SBLOCK 4394 ================== 4395 IPERTOP = 0 4396 SBLOCK : ISSPC,ICSPC 1 1 4397 LUC in SBLOCK 0 4398 I12 in SBLOCK = 2 4399 Ecore = -219.12462809504876 4400 NBLOCK = 4 4401 ITASK = SIGMA 4402 In SBLOCK after SBLOCKS, IDC = 2 4403 Information from RFTTS 4404 ======================= 4405 Input vector 4406 Batch of blocks 4407 ================= 4408 4409 Number of blocks in batch 4 4410 Iasm iatp ibtp : 1 1 1 4411 ============================ 44120 1 0.6072375239551408E+02 4413 Iasm iatp ibtp : 4 1 1 4414 ============================ 44150 1 0.2703301672295287E+02 0.3699529629271513E+02 44160 2 0.3699529629271513E+02 0.2067366358218581E+03 4417 Information from RFTTS 4418 ======================= 4419 Output vector 4420 Batch of blocks 4421 ================= 4422 4423 Number of blocks in batch 4 4424 Iasm iatp ibtp : 1 1 1 4425 ============================ 44260 1 0.6072375E+02 4427 Iasm iatp ibtp : 4 1 1 4428 ============================ 44290 1 0.2703302E+02 44300 2 0.3699530E+02 0.2067366E+03 4431 4432 ======================= 4433 Information from SCDTTS 4434 ======================= 4435 Input vector 4436 Batch of blocks 4437 ================= 4438 4439 Number of blocks in batch 4 4440 Iasm iatp ibtp : 1 1 1 4441 ============================ 44420 1 0.6072375E+02 4443 Iasm iatp ibtp : 4 1 1 4444 ============================ 44450 1 0.2703302E+02 44460 2 0.3699530E+02 0.2067366E+03 4447 Output vector 4448 Batch of blocks 4449 ================= 4450 4451 Number of blocks in batch 4 4452 Iasm iatp ibtp : 1 1 1 4453 ============================ 44540 1 0.6072375E+02 4455 Iasm iatp ibtp : 4 1 1 4456 ============================ 44570 1 0.2703302E+02 44580 2 0.5231925E+02 0.2067366E+03 4459 Leaving SBLOCK 4460 4461 global array: CONVC2[1:4,1:1], handle: -985 4462 4463 1 4464 ----------- 4465 1 60.72375 4466 2 27.03302 4467 3 52.31925 4468 4 206.73664 4469 4470 global array: CONVC2[1:4,1:1], handle: -985 4471 4472 1 4473 ----------- 4474 1 60.72375 4475 2 27.03302 4476 3 52.31925 4477 4 206.73664 4478 4479 global array: CONVC1[1:4,1:1], handle: -986 4480 4481 1 4482 ----------- 4483 1 -0.27202 4484 2 -0.12131 4485 3 -0.23336 4486 4 -0.92565 4487 Final S-vector 4488 Leaving RASSG3 4489 NSVAR elements of output vector from RASSG3 44900 1 0.6072375239551408E+02 0.2703301672295286E+02 0.5231924976116883E+02 0.2067366358218581E+03 4491 4492 Output vector from MV7 4493 ===================== 4494 4495 global array: CONVC1[1:4,1:1], handle: -986 4496 4497 1 4498 ----------- 4499 1 0.63252 4500 2 0.13840 4501 3 0.66527 4502 4 -0.37173 4503 4504 Information from MV7: 4505 ====================== 4506 4507 Task is SIGMA 4508 Input vector to MV7 4509 =================== 4510 MV7TEST: IATP, IBTP = 1 2 4511 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 4512 ICSM, ISSM = 1 1 4513 KCLBT, KSLBT(a) == 75429849 75429545 4514 WORK(KCLBT): 4515 4516< 1> 4 4517 Output from Z_BLKFO_FOR_CISPACE 4518 ================================ 4519 4520 Generation of blocks and batches for: 4521 Space of state: 1 4522 Symmetry of state: 1 4523 4524 NOCSF = 1 4525 ZTEST: IATP, IBTP = 1 2 4526 Number of blocks 4 4527 Number of batches 1 4528 Number of blocks per batch: 4529 4530< 1> 4 4531 Output from Z_BLKFO_FOR_CISPACE 4532 ================================ 4533 4534 Generation of blocks and batches for: 4535 Space of state: 1 4536 Symmetry of state: 1 4537 4538 NOCSF = 1 4539 ZTEST: IATP, IBTP = 1 2 4540 Number of blocks 4 4541 Number of batches 1 4542 Number of blocks per batch: 4543 4544< 1> 4 4545 KCLBT, KSLBT(b) == 4 4 4546 WORK(KCLBT): 4547 4548< 1> 4 4549 ================= 4550 RASSG3 speaking: 4551 ================= 4552 RASSG3: NBATS = 1 4553 ITASK = SIGMA 4554 Output from SBLOCK 4555 ================== 4556 IPERTOP = 0 4557 SBLOCK : ISSPC,ICSPC 1 1 4558 LUC in SBLOCK 0 4559 I12 in SBLOCK = 2 4560 Ecore = -219.12462809504876 4561 NBLOCK = 4 4562 ITASK = SIGMA 4563 In SBLOCK after SBLOCKS, IDC = 2 4564 Information from RFTTS 4565 ======================= 4566 Input vector 4567 Batch of blocks 4568 ================= 4569 4570 Number of blocks in batch 4 4571 Iasm iatp ibtp : 1 1 1 4572 ============================ 45730 1 -0.1414920728643588E+03 4574 Iasm iatp ibtp : 4 1 1 4575 ============================ 45760 1 -0.3101589626705013E+02 -0.1050897884351972E+03 45770 2 -0.1050897884351972E+03 0.8299496690599848E+02 4578 Information from RFTTS 4579 ======================= 4580 Output vector 4581 Batch of blocks 4582 ================= 4583 4584 Number of blocks in batch 4 4585 Iasm iatp ibtp : 1 1 1 4586 ============================ 45870 1 -.1414921E+03 4588 Iasm iatp ibtp : 4 1 1 4589 ============================ 45900 1 -.3101590E+02 45910 2 -.1050898E+03 0.8299497E+02 4592 4593 ======================= 4594 Information from SCDTTS 4595 ======================= 4596 Input vector 4597 Batch of blocks 4598 ================= 4599 4600 Number of blocks in batch 4 4601 Iasm iatp ibtp : 1 1 1 4602 ============================ 46030 1 -.1414921E+03 4604 Iasm iatp ibtp : 4 1 1 4605 ============================ 46060 1 -.3101590E+02 46070 2 -.1050898E+03 0.8299497E+02 4608 Output vector 4609 Batch of blocks 4610 ================= 4611 4612 Number of blocks in batch 4 4613 Iasm iatp ibtp : 1 1 1 4614 ============================ 46150 1 -.1414921E+03 4616 Iasm iatp ibtp : 4 1 1 4617 ============================ 46180 1 -.3101590E+02 46190 2 -.1486194E+03 0.8299497E+02 4620 Leaving SBLOCK 4621 4622 global array: CONVC2[1:4,1:1], handle: -985 4623 4624 1 4625 ----------- 4626 1 -141.49207 4627 2 -31.01590 4628 3 -148.61940 4629 4 82.99497 4630 4631 global array: CONVC2[1:4,1:1], handle: -985 4632 4633 1 4634 ----------- 4635 1 -141.49207 4636 2 -31.01590 4637 3 -148.61940 4638 4 82.99497 4639 4640 global array: CONVC1[1:4,1:1], handle: -986 4641 4642 1 4643 ----------- 4644 1 0.63252 4645 2 0.13840 4646 3 0.66527 4647 4 -0.37173 4648 Final S-vector 4649 Leaving RASSG3 4650 NSVAR elements of output vector from RASSG3 46510 1 -0.1414920728643588E+03 -0.3101589626705013E+02 -0.1486194040719752E+03 0.8299496690599848E+02 4652 4653 Output vector from MV7 4654 ===================== 4655 >>> CI-OPT Iter Root E g-norm g-red 4 1-0.224364E+03 0.425E-13 0.973E+11 4656 Output from Z_BLKFO_FOR_CISPACE 4657 ================================ 4658 4659 Generation of blocks and batches for: 4660 Space of state: 1 4661 Symmetry of state: 1 4662 4663 NOCSF = 1 4664 ZTEST: IATP, IBTP = 1 2 4665 Number of blocks per batch: 4666 4667< 1> 4 4668 Output from Z_BLKFO_FOR_CISPACE 4669 ================================ 4670 4671 Generation of blocks and batches for: 4672 Space of state: 1 4673 Symmetry of state: 1 4674 4675 NOCSF = 1 4676 ZTEST: IATP, IBTP = 1 2 4677 Number of blocks per batch: 4678 4679< 1> 4 4680 Energy from density -224.36391167653761 4681 Energy and residual from CI : -224.36391167653761 4.2472123896159674E-014 4682 Energy from density matrices -224.36391167653761 4683 Norm of updated kappa step = 2.6473804060219439E-003 4684 Energy for rotated orbitals -224.36393017051662 4685 4686 ---------------------------------- 4687 Output from outer iteration 6 4688 ---------------------------------- 4689 4690 4691 NDET_MAX, NDET = 4 4 4692 Number of STRING determinants/combinations 4 4693 Output from Z_BLKFO_FOR_CISPACE 4694 ================================ 4695 4696 Generation of blocks and batches for: 4697 Space of state: 1 4698 Symmetry of state: 1 4699 4700 NOCSF = 1 4701 ZTEST: IATP, IBTP = 1 2 4702 Number of blocks per batch: 4703 4704< 1> 4 4705 Output from Z_BLKFO_FOR_CISPACE 4706 ================================ 4707 4708 Generation of blocks and batches for: 4709 Space of state: 1 4710 Symmetry of state: 1 4711 4712 NOCSF = 1 4713 ZTEST: IATP, IBTP = 1 2 4714 Number of blocks per batch: 4715 4716< 1> 4 4717 Number of blocks 4 4718 Number of batches 1 4719 4720 global array: CONVC1[1:4,1:1], handle: -986 4721 4722 1 4723 ----------- 4724 1 -0.43811 4725 2 0.87236 4726 3 0.21383 4727 4 -0.03638 4728 4729 4730 *** information from ci diagonalization *** 4731 MINDV4 in action 4732 Convergence threshold for residual = 9.9999999999999995E-007 4733 4734 Information from MV7: 4735 ====================== 4736 4737 Task is SIGMA 4738 Input vector to MV7 4739 =================== 4740 MV7TEST: IATP, IBTP = 1 2 4741 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 4742 ICSM, ISSM = 1 1 4743 KCLBT, KSLBT(a) == 75429849 75429545 4744 WORK(KCLBT): 4745 4746< 1> 4 4747 Output from Z_BLKFO_FOR_CISPACE 4748 ================================ 4749 4750 Generation of blocks and batches for: 4751 Space of state: 1 4752 Symmetry of state: 1 4753 4754 NOCSF = 1 4755 ZTEST: IATP, IBTP = 1 2 4756 Number of blocks 4 4757 Number of batches 1 4758 Number of blocks per batch: 4759 4760< 1> 4 4761 Output from Z_BLKFO_FOR_CISPACE 4762 ================================ 4763 4764 Generation of blocks and batches for: 4765 Space of state: 1 4766 Symmetry of state: 1 4767 4768 NOCSF = 1 4769 ZTEST: IATP, IBTP = 1 2 4770 Number of blocks 4 4771 Number of batches 1 4772 Number of blocks per batch: 4773 4774< 1> 4 4775 KCLBT, KSLBT(b) == 4 4 4776 WORK(KCLBT): 4777 4778< 1> 4 4779 ================= 4780 RASSG3 speaking: 4781 ================= 4782 RASSG3: NBATS = 1 4783 ITASK = SIGMA 4784 Output from SBLOCK 4785 ================== 4786 IPERTOP = 0 4787 SBLOCK : ISSPC,ICSPC 1 1 4788 LUC in SBLOCK 0 4789 I12 in SBLOCK = 2 4790 Ecore = -219.12223577933901 4791 NBLOCK = 4 4792 ITASK = SIGMA 4793 In SBLOCK after SBLOCKS, IDC = 2 4794 Information from RFTTS 4795 ======================= 4796 Input vector 4797 Batch of blocks 4798 ================= 4799 4800 Number of blocks in batch 4 4801 Iasm iatp ibtp : 1 1 1 4802 ============================ 48030 1 0.9829636887666450E+02 4804 Iasm iatp ibtp : 4 1 1 4805 ============================ 48060 1 -0.1957257657795371E+03 -0.3392489080079858E+02 48070 2 -0.3392489080079858E+02 0.8162426655808540E+01 4808 Information from RFTTS 4809 ======================= 4810 Output vector 4811 Batch of blocks 4812 ================= 4813 4814 Number of blocks in batch 4 4815 Iasm iatp ibtp : 1 1 1 4816 ============================ 48170 1 0.9829637E+02 4818 Iasm iatp ibtp : 4 1 1 4819 ============================ 48200 1 -.1957258E+03 48210 2 -.3392489E+02 0.8162427E+01 4822 4823 ======================= 4824 Information from SCDTTS 4825 ======================= 4826 Input vector 4827 Batch of blocks 4828 ================= 4829 4830 Number of blocks in batch 4 4831 Iasm iatp ibtp : 1 1 1 4832 ============================ 48330 1 0.9829637E+02 4834 Iasm iatp ibtp : 4 1 1 4835 ============================ 48360 1 -.1957258E+03 48370 2 -.3392489E+02 0.8162427E+01 4838 Output vector 4839 Batch of blocks 4840 ================= 4841 4842 Number of blocks in batch 4 4843 Iasm iatp ibtp : 1 1 1 4844 ============================ 48450 1 0.9829637E+02 4846 Iasm iatp ibtp : 4 1 1 4847 ============================ 48480 1 -.1957258E+03 48490 2 -.4797704E+02 0.8162427E+01 4850 Leaving SBLOCK 4851 4852 global array: CONVC2[1:4,1:1], handle: -985 4853 4854 1 4855 ----------- 4856 1 98.29637 4857 2 -195.72577 4858 3 -47.97704 4859 4 8.16243 4860 4861 global array: CONVC2[1:4,1:1], handle: -985 4862 4863 1 4864 ----------- 4865 1 98.29637 4866 2 -195.72577 4867 3 -47.97704 4868 4 8.16243 4869 4870 global array: CONVC1[1:4,1:1], handle: -986 4871 4872 1 4873 ----------- 4874 1 -0.43811 4875 2 0.87236 4876 3 0.21383 4877 4 -0.03638 4878 Final S-vector 4879 Leaving RASSG3 4880 NSVAR elements of output vector from RASSG3 48810 1 0.9829636887666450E+02 -0.1957257657795371E+03 -0.4797704067251561E+02 0.8162426655808540E+01 4882 4883 Output vector from MV7 4884 ===================== 4885 4886 global array: CONVC1[1:4,1:1], handle: -986 4887 4888 1 4889 ----------- 4890 1 0.58341 4891 2 0.45475 4892 3 -0.67021 4893 4 -0.06051 4894 4895 Information from MV7: 4896 ====================== 4897 4898 Task is SIGMA 4899 Input vector to MV7 4900 =================== 4901 MV7TEST: IATP, IBTP = 1 2 4902 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 4903 ICSM, ISSM = 1 1 4904 KCLBT, KSLBT(a) == 75429849 75429545 4905 WORK(KCLBT): 4906 4907< 1> 4 4908 Output from Z_BLKFO_FOR_CISPACE 4909 ================================ 4910 4911 Generation of blocks and batches for: 4912 Space of state: 1 4913 Symmetry of state: 1 4914 4915 NOCSF = 1 4916 ZTEST: IATP, IBTP = 1 2 4917 Number of blocks 4 4918 Number of batches 1 4919 Number of blocks per batch: 4920 4921< 1> 4 4922 Output from Z_BLKFO_FOR_CISPACE 4923 ================================ 4924 4925 Generation of blocks and batches for: 4926 Space of state: 1 4927 Symmetry of state: 1 4928 4929 NOCSF = 1 4930 ZTEST: IATP, IBTP = 1 2 4931 Number of blocks 4 4932 Number of batches 1 4933 Number of blocks per batch: 4934 4935< 1> 4 4936 KCLBT, KSLBT(b) == 4 4 4937 WORK(KCLBT): 4938 4939< 1> 4 4940 ================= 4941 RASSG3 speaking: 4942 ================= 4943 RASSG3: NBATS = 1 4944 ITASK = SIGMA 4945 Output from SBLOCK 4946 ================== 4947 IPERTOP = 0 4948 SBLOCK : ISSPC,ICSPC 1 1 4949 LUC in SBLOCK 0 4950 I12 in SBLOCK = 2 4951 Ecore = -219.12223577933901 4952 NBLOCK = 4 4953 ITASK = SIGMA 4954 In SBLOCK after SBLOCKS, IDC = 2 4955 Information from RFTTS 4956 ======================= 4957 Input vector 4958 Batch of blocks 4959 ================= 4960 4961 Number of blocks in batch 4 4962 Iasm iatp ibtp : 1 1 1 4963 ============================ 49640 1 -0.1306740988334172E+03 4965 Iasm iatp ibtp : 4 1 1 4966 ============================ 49670 1 -0.1018181996577776E+03 0.1060703136190474E+03 49680 2 0.1060703136190474E+03 0.1377198531961362E+02 4969 Information from RFTTS 4970 ======================= 4971 Output vector 4972 Batch of blocks 4973 ================= 4974 4975 Number of blocks in batch 4 4976 Iasm iatp ibtp : 1 1 1 4977 ============================ 49780 1 -.1306741E+03 4979 Iasm iatp ibtp : 4 1 1 4980 ============================ 49810 1 -.1018182E+03 49820 2 0.1060703E+03 0.1377199E+02 4983 4984 ======================= 4985 Information from SCDTTS 4986 ======================= 4987 Input vector 4988 Batch of blocks 4989 ================= 4990 4991 Number of blocks in batch 4 4992 Iasm iatp ibtp : 1 1 1 4993 ============================ 49940 1 -.1306741E+03 4995 Iasm iatp ibtp : 4 1 1 4996 ============================ 49970 1 -.1018182E+03 49980 2 0.1060703E+03 0.1377199E+02 4999 Output vector 5000 Batch of blocks 5001 ================= 5002 5003 Number of blocks in batch 4 5004 Iasm iatp ibtp : 1 1 1 5005 ============================ 50060 1 -.1306741E+03 5007 Iasm iatp ibtp : 4 1 1 5008 ============================ 50090 1 -.1018182E+03 50100 2 0.1500061E+03 0.1377199E+02 5011 Leaving SBLOCK 5012 5013 global array: CONVC2[1:4,1:1], handle: -985 5014 5015 1 5016 ----------- 5017 1 -130.67410 5018 2 -101.81820 5019 3 150.00608 5020 4 13.77199 5021 5022 global array: CONVC2[1:4,1:1], handle: -985 5023 5024 1 5025 ----------- 5026 1 -130.67410 5027 2 -101.81820 5028 3 150.00608 5029 4 13.77199 5030 5031 global array: CONVC1[1:4,1:1], handle: -986 5032 5033 1 5034 ----------- 5035 1 0.58341 5036 2 0.45475 5037 3 -0.67021 5038 4 -0.06051 5039 Final S-vector 5040 Leaving RASSG3 5041 NSVAR elements of output vector from RASSG3 50420 1 -0.1306740988334172E+03 -0.1018181996577776E+03 0.1500060760852244E+03 0.1377198531961362E+02 5043 5044 Output vector from MV7 5045 ===================== 5046 5047 global array: CONVC1[1:4,1:1], handle: -986 5048 5049 1 5050 ----------- 5051 1 -0.27438 5052 2 -0.11856 5053 3 -0.23580 5054 4 -0.92469 5055 5056 Information from MV7: 5057 ====================== 5058 5059 Task is SIGMA 5060 Input vector to MV7 5061 =================== 5062 MV7TEST: IATP, IBTP = 1 2 5063 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 5064 ICSM, ISSM = 1 1 5065 KCLBT, KSLBT(a) == 75429849 75429545 5066 WORK(KCLBT): 5067 5068< 1> 4 5069 Output from Z_BLKFO_FOR_CISPACE 5070 ================================ 5071 5072 Generation of blocks and batches for: 5073 Space of state: 1 5074 Symmetry of state: 1 5075 5076 NOCSF = 1 5077 ZTEST: IATP, IBTP = 1 2 5078 Number of blocks 4 5079 Number of batches 1 5080 Number of blocks per batch: 5081 5082< 1> 4 5083 Output from Z_BLKFO_FOR_CISPACE 5084 ================================ 5085 5086 Generation of blocks and batches for: 5087 Space of state: 1 5088 Symmetry of state: 1 5089 5090 NOCSF = 1 5091 ZTEST: IATP, IBTP = 1 2 5092 Number of blocks 4 5093 Number of batches 1 5094 Number of blocks per batch: 5095 5096< 1> 4 5097 KCLBT, KSLBT(b) == 4 4 5098 WORK(KCLBT): 5099 5100< 1> 4 5101 ================= 5102 RASSG3 speaking: 5103 ================= 5104 RASSG3: NBATS = 1 5105 ITASK = SIGMA 5106 Output from SBLOCK 5107 ================== 5108 IPERTOP = 0 5109 SBLOCK : ISSPC,ICSPC 1 1 5110 LUC in SBLOCK 0 5111 I12 in SBLOCK = 2 5112 Ecore = -219.12223577933901 5113 NBLOCK = 4 5114 ITASK = SIGMA 5115 In SBLOCK after SBLOCKS, IDC = 2 5116 Information from RFTTS 5117 ======================= 5118 Input vector 5119 Batch of blocks 5120 ================= 5121 5122 Number of blocks in batch 4 5123 Iasm iatp ibtp : 1 1 1 5124 ============================ 51250 1 0.6125455255778834E+02 5126 Iasm iatp ibtp : 4 1 1 5127 ============================ 51280 1 0.2641763668781038E+02 0.3738295516823120E+02 51290 2 0.3738295516823120E+02 0.2065207315563083E+03 5130 Information from RFTTS 5131 ======================= 5132 Output vector 5133 Batch of blocks 5134 ================= 5135 5136 Number of blocks in batch 4 5137 Iasm iatp ibtp : 1 1 1 5138 ============================ 51390 1 0.6125455E+02 5140 Iasm iatp ibtp : 4 1 1 5141 ============================ 51420 1 0.2641764E+02 51430 2 0.3738296E+02 0.2065207E+03 5144 5145 ======================= 5146 Information from SCDTTS 5147 ======================= 5148 Input vector 5149 Batch of blocks 5150 ================= 5151 5152 Number of blocks in batch 4 5153 Iasm iatp ibtp : 1 1 1 5154 ============================ 51550 1 0.6125455E+02 5156 Iasm iatp ibtp : 4 1 1 5157 ============================ 51580 1 0.2641764E+02 51590 2 0.3738296E+02 0.2065207E+03 5160 Output vector 5161 Batch of blocks 5162 ================= 5163 5164 Number of blocks in batch 4 5165 Iasm iatp ibtp : 1 1 1 5166 ============================ 51670 1 0.6125455E+02 5168 Iasm iatp ibtp : 4 1 1 5169 ============================ 51700 1 0.2641764E+02 51710 2 0.5286748E+02 0.2065207E+03 5172 Leaving SBLOCK 5173 5174 global array: CONVC2[1:4,1:1], handle: -985 5175 5176 1 5177 ----------- 5178 1 61.25455 5179 2 26.41764 5180 3 52.86748 5181 4 206.52073 5182 5183 global array: CONVC2[1:4,1:1], handle: -985 5184 5185 1 5186 ----------- 5187 1 61.25455 5188 2 26.41764 5189 3 52.86748 5190 4 206.52073 5191 5192 global array: CONVC1[1:4,1:1], handle: -986 5193 5194 1 5195 ----------- 5196 1 -0.27438 5197 2 -0.11856 5198 3 -0.23580 5199 4 -0.92469 5200 Final S-vector 5201 Leaving RASSG3 5202 NSVAR elements of output vector from RASSG3 52030 1 0.6125455255778834E+02 0.2641763668781038E+02 0.5286748220049795E+02 0.2065207315563083E+03 5204 5205 Output vector from MV7 5206 ===================== 5207 5208 global array: CONVC1[1:4,1:1], handle: -986 5209 5210 1 5211 ----------- 5212 1 0.62643 5213 2 0.13466 5214 3 0.67044 5215 4 -0.37412 5216 5217 Information from MV7: 5218 ====================== 5219 5220 Task is SIGMA 5221 Input vector to MV7 5222 =================== 5223 MV7TEST: IATP, IBTP = 1 2 5224 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 5225 ICSM, ISSM = 1 1 5226 KCLBT, KSLBT(a) == 75429849 75429545 5227 WORK(KCLBT): 5228 5229< 1> 4 5230 Output from Z_BLKFO_FOR_CISPACE 5231 ================================ 5232 5233 Generation of blocks and batches for: 5234 Space of state: 1 5235 Symmetry of state: 1 5236 5237 NOCSF = 1 5238 ZTEST: IATP, IBTP = 1 2 5239 Number of blocks 4 5240 Number of batches 1 5241 Number of blocks per batch: 5242 5243< 1> 4 5244 Output from Z_BLKFO_FOR_CISPACE 5245 ================================ 5246 5247 Generation of blocks and batches for: 5248 Space of state: 1 5249 Symmetry of state: 1 5250 5251 NOCSF = 1 5252 ZTEST: IATP, IBTP = 1 2 5253 Number of blocks 4 5254 Number of batches 1 5255 Number of blocks per batch: 5256 5257< 1> 4 5258 KCLBT, KSLBT(b) == 4 4 5259 WORK(KCLBT): 5260 5261< 1> 4 5262 ================= 5263 RASSG3 speaking: 5264 ================= 5265 RASSG3: NBATS = 1 5266 ITASK = SIGMA 5267 Output from SBLOCK 5268 ================== 5269 IPERTOP = 0 5270 SBLOCK : ISSPC,ICSPC 1 1 5271 LUC in SBLOCK 0 5272 I12 in SBLOCK = 2 5273 Ecore = -219.12223577933901 5274 NBLOCK = 4 5275 ITASK = SIGMA 5276 In SBLOCK after SBLOCKS, IDC = 2 5277 Information from RFTTS 5278 ======================= 5279 Input vector 5280 Batch of blocks 5281 ================= 5282 5283 Number of blocks in batch 4 5284 Iasm iatp ibtp : 1 1 1 5285 ============================ 52860 1 -0.1401298417394927E+03 5287 Iasm iatp ibtp : 4 1 1 5288 ============================ 52890 1 -0.3017933239797021E+02 -0.1059068069777459E+03 52900 2 -0.1059068069777459E+03 0.8352441564491143E+02 5291 Information from RFTTS 5292 ======================= 5293 Output vector 5294 Batch of blocks 5295 ================= 5296 5297 Number of blocks in batch 4 5298 Iasm iatp ibtp : 1 1 1 5299 ============================ 53000 1 -.1401298E+03 5301 Iasm iatp ibtp : 4 1 1 5302 ============================ 53030 1 -.3017933E+02 53040 2 -.1059068E+03 0.8352442E+02 5305 5306 ======================= 5307 Information from SCDTTS 5308 ======================= 5309 Input vector 5310 Batch of blocks 5311 ================= 5312 5313 Number of blocks in batch 4 5314 Iasm iatp ibtp : 1 1 1 5315 ============================ 53160 1 -.1401298E+03 5317 Iasm iatp ibtp : 4 1 1 5318 ============================ 53190 1 -.3017933E+02 53200 2 -.1059068E+03 0.8352442E+02 5321 Output vector 5322 Batch of blocks 5323 ================= 5324 5325 Number of blocks in batch 4 5326 Iasm iatp ibtp : 1 1 1 5327 ============================ 53280 1 -.1401298E+03 5329 Iasm iatp ibtp : 4 1 1 5330 ============================ 53310 1 -.3017933E+02 53320 2 -.1497748E+03 0.8352442E+02 5333 Leaving SBLOCK 5334 5335 global array: CONVC2[1:4,1:1], handle: -985 5336 5337 1 5338 ----------- 5339 1 -140.12984 5340 2 -30.17933 5341 3 -149.77484 5342 4 83.52442 5343 5344 global array: CONVC2[1:4,1:1], handle: -985 5345 5346 1 5347 ----------- 5348 1 -140.12984 5349 2 -30.17933 5350 3 -149.77484 5351 4 83.52442 5352 5353 global array: CONVC1[1:4,1:1], handle: -986 5354 5355 1 5356 ----------- 5357 1 0.62643 5358 2 0.13466 5359 3 0.67044 5360 4 -0.37412 5361 Final S-vector 5362 Leaving RASSG3 5363 NSVAR elements of output vector from RASSG3 53640 1 -0.1401298417394927E+03 -0.3017933239797021E+02 -0.1497748427755578E+03 0.8352441564491143E+02 5365 5366 Output vector from MV7 5367 ===================== 5368 >>> CI-OPT Iter Root E g-norm g-red 4 1-0.224364E+03 0.219E-13 0.838E+11 5369 Output from Z_BLKFO_FOR_CISPACE 5370 ================================ 5371 5372 Generation of blocks and batches for: 5373 Space of state: 1 5374 Symmetry of state: 1 5375 5376 NOCSF = 1 5377 ZTEST: IATP, IBTP = 1 2 5378 Number of blocks per batch: 5379 5380< 1> 4 5381 Output from Z_BLKFO_FOR_CISPACE 5382 ================================ 5383 5384 Generation of blocks and batches for: 5385 Space of state: 1 5386 Symmetry of state: 1 5387 5388 NOCSF = 1 5389 ZTEST: IATP, IBTP = 1 2 5390 Number of blocks per batch: 5391 5392< 1> 4 5393 Energy from density -224.36393836515646 5394 Energy and residual from CI : -224.36393836515649 2.1891734724747619E-014 5395 Energy from density matrices -224.36393836515646 5396 Norm of updated kappa step = 1.1733687462466083E-003 5397 Energy for rotated orbitals -224.36394198114965 5398 5399 ---------------------------------- 5400 Output from outer iteration 7 5401 ---------------------------------- 5402 5403 5404 NDET_MAX, NDET = 4 4 5405 Number of STRING determinants/combinations 4 5406 Output from Z_BLKFO_FOR_CISPACE 5407 ================================ 5408 5409 Generation of blocks and batches for: 5410 Space of state: 1 5411 Symmetry of state: 1 5412 5413 NOCSF = 1 5414 ZTEST: IATP, IBTP = 1 2 5415 Number of blocks per batch: 5416 5417< 1> 4 5418 Output from Z_BLKFO_FOR_CISPACE 5419 ================================ 5420 5421 Generation of blocks and batches for: 5422 Space of state: 1 5423 Symmetry of state: 1 5424 5425 NOCSF = 1 5426 ZTEST: IATP, IBTP = 1 2 5427 Number of blocks per batch: 5428 5429< 1> 4 5430 Number of blocks 4 5431 Number of batches 1 5432 5433 global array: CONVC1[1:4,1:1], handle: -986 5434 5435 1 5436 ----------- 5437 1 -0.44047 5438 2 0.87048 5439 3 0.21690 5440 4 -0.03484 5441 5442 5443 *** information from ci diagonalization *** 5444 MINDV4 in action 5445 Convergence threshold for residual = 9.9999999999999995E-007 5446 5447 Information from MV7: 5448 ====================== 5449 5450 Task is SIGMA 5451 Input vector to MV7 5452 =================== 5453 MV7TEST: IATP, IBTP = 1 2 5454 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 5455 ICSM, ISSM = 1 1 5456 KCLBT, KSLBT(a) == 75429849 75429545 5457 WORK(KCLBT): 5458 5459< 1> 4 5460 Output from Z_BLKFO_FOR_CISPACE 5461 ================================ 5462 5463 Generation of blocks and batches for: 5464 Space of state: 1 5465 Symmetry of state: 1 5466 5467 NOCSF = 1 5468 ZTEST: IATP, IBTP = 1 2 5469 Number of blocks 4 5470 Number of batches 1 5471 Number of blocks per batch: 5472 5473< 1> 4 5474 Output from Z_BLKFO_FOR_CISPACE 5475 ================================ 5476 5477 Generation of blocks and batches for: 5478 Space of state: 1 5479 Symmetry of state: 1 5480 5481 NOCSF = 1 5482 ZTEST: IATP, IBTP = 1 2 5483 Number of blocks 4 5484 Number of batches 1 5485 Number of blocks per batch: 5486 5487< 1> 4 5488 KCLBT, KSLBT(b) == 4 4 5489 WORK(KCLBT): 5490 5491< 1> 4 5492 ================= 5493 RASSG3 speaking: 5494 ================= 5495 RASSG3: NBATS = 1 5496 ITASK = SIGMA 5497 Output from SBLOCK 5498 ================== 5499 IPERTOP = 0 5500 SBLOCK : ISSPC,ICSPC 1 1 5501 LUC in SBLOCK 0 5502 I12 in SBLOCK = 2 5503 Ecore = -219.12116921828670 5504 NBLOCK = 4 5505 ITASK = SIGMA 5506 In SBLOCK after SBLOCKS, IDC = 2 5507 Information from RFTTS 5508 ======================= 5509 Input vector 5510 Batch of blocks 5511 ================= 5512 5513 Number of blocks in batch 4 5514 Iasm iatp ibtp : 1 1 1 5515 ============================ 55160 1 0.9882620384445467E+02 5517 Iasm iatp ibtp : 4 1 1 5518 ============================ 55190 1 -0.1953029160314139E+03 -0.3441103760012496E+02 55200 2 -0.3441103760012496E+02 0.7816128700364907E+01 5521 Information from RFTTS 5522 ======================= 5523 Output vector 5524 Batch of blocks 5525 ================= 5526 5527 Number of blocks in batch 4 5528 Iasm iatp ibtp : 1 1 1 5529 ============================ 55300 1 0.9882620E+02 5531 Iasm iatp ibtp : 4 1 1 5532 ============================ 55330 1 -.1953029E+03 55340 2 -.3441104E+02 0.7816129E+01 5535 5536 ======================= 5537 Information from SCDTTS 5538 ======================= 5539 Input vector 5540 Batch of blocks 5541 ================= 5542 5543 Number of blocks in batch 4 5544 Iasm iatp ibtp : 1 1 1 5545 ============================ 55460 1 0.9882620E+02 5547 Iasm iatp ibtp : 4 1 1 5548 ============================ 55490 1 -.1953029E+03 55500 2 -.3441104E+02 0.7816129E+01 5551 Output vector 5552 Batch of blocks 5553 ================= 5554 5555 Number of blocks in batch 4 5556 Iasm iatp ibtp : 1 1 1 5557 ============================ 55580 1 0.9882620E+02 5559 Iasm iatp ibtp : 4 1 1 5560 ============================ 55610 1 -.1953029E+03 55620 2 -.4866456E+02 0.7816129E+01 5563 Leaving SBLOCK 5564 5565 global array: CONVC2[1:4,1:1], handle: -985 5566 5567 1 5568 ----------- 5569 1 98.82620 5570 2 -195.30292 5571 3 -48.66456 5572 4 7.81613 5573 5574 global array: CONVC2[1:4,1:1], handle: -985 5575 5576 1 5577 ----------- 5578 1 98.82620 5579 2 -195.30292 5580 3 -48.66456 5581 4 7.81613 5582 5583 global array: CONVC1[1:4,1:1], handle: -986 5584 5585 1 5586 ----------- 5587 1 -0.44047 5588 2 0.87048 5589 3 0.21690 5590 4 -0.03484 5591 Final S-vector 5592 Leaving RASSG3 5593 NSVAR elements of output vector from RASSG3 55940 1 0.9882620384445467E+02 -0.1953029160314139E+03 -0.4866455606942723E+02 0.7816128700364907E+01 5595 5596 Output vector from MV7 5597 ===================== 5598 5599 global array: CONVC1[1:4,1:1], handle: -986 5600 5601 1 5602 ----------- 5603 1 0.58421 5604 2 0.45920 5605 3 -0.66638 5606 4 -0.06144 5607 5608 Information from MV7: 5609 ====================== 5610 5611 Task is SIGMA 5612 Input vector to MV7 5613 =================== 5614 MV7TEST: IATP, IBTP = 1 2 5615 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 5616 ICSM, ISSM = 1 1 5617 KCLBT, KSLBT(a) == 75429849 75429545 5618 WORK(KCLBT): 5619 5620< 1> 4 5621 Output from Z_BLKFO_FOR_CISPACE 5622 ================================ 5623 5624 Generation of blocks and batches for: 5625 Space of state: 1 5626 Symmetry of state: 1 5627 5628 NOCSF = 1 5629 ZTEST: IATP, IBTP = 1 2 5630 Number of blocks 4 5631 Number of batches 1 5632 Number of blocks per batch: 5633 5634< 1> 4 5635 Output from Z_BLKFO_FOR_CISPACE 5636 ================================ 5637 5638 Generation of blocks and batches for: 5639 Space of state: 1 5640 Symmetry of state: 1 5641 5642 NOCSF = 1 5643 ZTEST: IATP, IBTP = 1 2 5644 Number of blocks 4 5645 Number of batches 1 5646 Number of blocks per batch: 5647 5648< 1> 4 5649 KCLBT, KSLBT(b) == 4 4 5650 WORK(KCLBT): 5651 5652< 1> 4 5653 ================= 5654 RASSG3 speaking: 5655 ================= 5656 RASSG3: NBATS = 1 5657 ITASK = SIGMA 5658 Output from SBLOCK 5659 ================== 5660 IPERTOP = 0 5661 SBLOCK : ISSPC,ICSPC 1 1 5662 LUC in SBLOCK 0 5663 I12 in SBLOCK = 2 5664 Ecore = -219.12116921828670 5665 NBLOCK = 4 5666 ITASK = SIGMA 5667 In SBLOCK after SBLOCKS, IDC = 2 5668 Information from RFTTS 5669 ======================= 5670 Input vector 5671 Batch of blocks 5672 ================= 5673 5674 Number of blocks in batch 4 5675 Iasm iatp ibtp : 1 1 1 5676 ============================ 56770 1 -0.1308526477876955E+03 5678 Iasm iatp ibtp : 4 1 1 5679 ============================ 56800 1 -0.1028161515934513E+03 0.1054638114517856E+03 56810 2 0.1054638114517856E+03 0.1398023363024098E+02 5682 Information from RFTTS 5683 ======================= 5684 Output vector 5685 Batch of blocks 5686 ================= 5687 5688 Number of blocks in batch 4 5689 Iasm iatp ibtp : 1 1 1 5690 ============================ 56910 1 -.1308526E+03 5692 Iasm iatp ibtp : 4 1 1 5693 ============================ 56940 1 -.1028162E+03 56950 2 0.1054638E+03 0.1398023E+02 5696 5697 ======================= 5698 Information from SCDTTS 5699 ======================= 5700 Input vector 5701 Batch of blocks 5702 ================= 5703 5704 Number of blocks in batch 4 5705 Iasm iatp ibtp : 1 1 1 5706 ============================ 57070 1 -.1308526E+03 5708 Iasm iatp ibtp : 4 1 1 5709 ============================ 57100 1 -.1028162E+03 57110 2 0.1054638E+03 0.1398023E+02 5712 Output vector 5713 Batch of blocks 5714 ================= 5715 5716 Number of blocks in batch 4 5717 Iasm iatp ibtp : 1 1 1 5718 ============================ 57190 1 -.1308526E+03 5720 Iasm iatp ibtp : 4 1 1 5721 ============================ 57220 1 -.1028162E+03 57230 2 0.1491484E+03 0.1398023E+02 5724 Leaving SBLOCK 5725 5726 global array: CONVC2[1:4,1:1], handle: -985 5727 5728 1 5729 ----------- 5730 1 -130.85265 5731 2 -102.81615 5732 3 149.14835 5733 4 13.98023 5734 5735 global array: CONVC2[1:4,1:1], handle: -985 5736 5737 1 5738 ----------- 5739 1 -130.85265 5740 2 -102.81615 5741 3 149.14835 5742 4 13.98023 5743 5744 global array: CONVC1[1:4,1:1], handle: -986 5745 5746 1 5747 ----------- 5748 1 0.58421 5749 2 0.45920 5750 3 -0.66638 5751 4 -0.06144 5752 Final S-vector 5753 Leaving RASSG3 5754 NSVAR elements of output vector from RASSG3 57550 1 -0.1308526477876955E+03 -0.1028161515934513E+03 0.1491483524946741E+03 0.1398023363024098E+02 5756 5757 Output vector from MV7 5758 ===================== 5759 5760 global array: CONVC1[1:4,1:1], handle: -986 5761 5762 1 5763 ----------- 5764 1 -0.27529 5765 2 -0.11726 5766 3 -0.23693 5767 4 -0.92430 5768 5769 Information from MV7: 5770 ====================== 5771 5772 Task is SIGMA 5773 Input vector to MV7 5774 =================== 5775 MV7TEST: IATP, IBTP = 1 2 5776 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 5777 ICSM, ISSM = 1 1 5778 KCLBT, KSLBT(a) == 75429849 75429545 5779 WORK(KCLBT): 5780 5781< 1> 4 5782 Output from Z_BLKFO_FOR_CISPACE 5783 ================================ 5784 5785 Generation of blocks and batches for: 5786 Space of state: 1 5787 Symmetry of state: 1 5788 5789 NOCSF = 1 5790 ZTEST: IATP, IBTP = 1 2 5791 Number of blocks 4 5792 Number of batches 1 5793 Number of blocks per batch: 5794 5795< 1> 4 5796 Output from Z_BLKFO_FOR_CISPACE 5797 ================================ 5798 5799 Generation of blocks and batches for: 5800 Space of state: 1 5801 Symmetry of state: 1 5802 5803 NOCSF = 1 5804 ZTEST: IATP, IBTP = 1 2 5805 Number of blocks 4 5806 Number of batches 1 5807 Number of blocks per batch: 5808 5809< 1> 4 5810 KCLBT, KSLBT(b) == 4 4 5811 WORK(KCLBT): 5812 5813< 1> 4 5814 ================= 5815 RASSG3 speaking: 5816 ================= 5817 RASSG3: NBATS = 1 5818 ITASK = SIGMA 5819 Output from SBLOCK 5820 ================== 5821 IPERTOP = 0 5822 SBLOCK : ISSPC,ICSPC 1 1 5823 LUC in SBLOCK 0 5824 I12 in SBLOCK = 2 5825 Ecore = -219.12116921828670 5826 NBLOCK = 4 5827 ITASK = SIGMA 5828 In SBLOCK after SBLOCKS, IDC = 2 5829 Information from RFTTS 5830 ======================= 5831 Input vector 5832 Batch of blocks 5833 ================= 5834 5835 Number of blocks in batch 4 5836 Iasm iatp ibtp : 1 1 1 5837 ============================ 58380 1 0.6145855516865110E+02 5839 Iasm iatp ibtp : 4 1 1 5840 ============================ 58410 1 0.2612511445170899E+02 0.3756080930033511E+02 58420 2 0.3756080930033511E+02 0.2064331376449254E+03 5843 Information from RFTTS 5844 ======================= 5845 Output vector 5846 Batch of blocks 5847 ================= 5848 5849 Number of blocks in batch 4 5850 Iasm iatp ibtp : 1 1 1 5851 ============================ 58520 1 0.6145856E+02 5853 Iasm iatp ibtp : 4 1 1 5854 ============================ 58550 1 0.2612511E+02 58560 2 0.3756081E+02 0.2064331E+03 5857 5858 ======================= 5859 Information from SCDTTS 5860 ======================= 5861 Input vector 5862 Batch of blocks 5863 ================= 5864 5865 Number of blocks in batch 4 5866 Iasm iatp ibtp : 1 1 1 5867 ============================ 58680 1 0.6145856E+02 5869 Iasm iatp ibtp : 4 1 1 5870 ============================ 58710 1 0.2612511E+02 58720 2 0.3756081E+02 0.2064331E+03 5873 Output vector 5874 Batch of blocks 5875 ================= 5876 5877 Number of blocks in batch 4 5878 Iasm iatp ibtp : 1 1 1 5879 ============================ 58800 1 0.6145856E+02 5881 Iasm iatp ibtp : 4 1 1 5882 ============================ 58830 1 0.2612511E+02 58840 2 0.5311901E+02 0.2064331E+03 5885 Leaving SBLOCK 5886 5887 global array: CONVC2[1:4,1:1], handle: -985 5888 5889 1 5890 ----------- 5891 1 61.45856 5892 2 26.12511 5893 3 53.11901 5894 4 206.43314 5895 5896 global array: CONVC2[1:4,1:1], handle: -985 5897 5898 1 5899 ----------- 5900 1 61.45856 5901 2 26.12511 5902 3 53.11901 5903 4 206.43314 5904 5905 global array: CONVC1[1:4,1:1], handle: -986 5906 5907 1 5908 ----------- 5909 1 -0.27529 5910 2 -0.11726 5911 3 -0.23693 5912 4 -0.92430 5913 Final S-vector 5914 Leaving RASSG3 5915 NSVAR elements of output vector from RASSG3 59160 1 0.6145855516865110E+02 0.2612511445170899E+02 0.5311900592624340E+02 0.2064331376449254E+03 5917 5918 Output vector from MV7 5919 ===================== 5920 5921 global array: CONVC1[1:4,1:1], handle: -986 5922 5923 1 5924 ----------- 5925 1 0.62362 5926 2 0.13289 5927 3 0.67288 5928 4 -0.37508 5929 5930 Information from MV7: 5931 ====================== 5932 5933 Task is SIGMA 5934 Input vector to MV7 5935 =================== 5936 MV7TEST: IATP, IBTP = 1 2 5937 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 5938 ICSM, ISSM = 1 1 5939 KCLBT, KSLBT(a) == 75429849 75429545 5940 WORK(KCLBT): 5941 5942< 1> 4 5943 Output from Z_BLKFO_FOR_CISPACE 5944 ================================ 5945 5946 Generation of blocks and batches for: 5947 Space of state: 1 5948 Symmetry of state: 1 5949 5950 NOCSF = 1 5951 ZTEST: IATP, IBTP = 1 2 5952 Number of blocks 4 5953 Number of batches 1 5954 Number of blocks per batch: 5955 5956< 1> 4 5957 Output from Z_BLKFO_FOR_CISPACE 5958 ================================ 5959 5960 Generation of blocks and batches for: 5961 Space of state: 1 5962 Symmetry of state: 1 5963 5964 NOCSF = 1 5965 ZTEST: IATP, IBTP = 1 2 5966 Number of blocks 4 5967 Number of batches 1 5968 Number of blocks per batch: 5969 5970< 1> 4 5971 KCLBT, KSLBT(b) == 4 4 5972 WORK(KCLBT): 5973 5974< 1> 4 5975 ================= 5976 RASSG3 speaking: 5977 ================= 5978 RASSG3: NBATS = 1 5979 ITASK = SIGMA 5980 Output from SBLOCK 5981 ================== 5982 IPERTOP = 0 5983 SBLOCK : ISSPC,ICSPC 1 1 5984 LUC in SBLOCK 0 5985 I12 in SBLOCK = 2 5986 Ecore = -219.12116921828670 5987 NBLOCK = 4 5988 ITASK = SIGMA 5989 In SBLOCK after SBLOCKS, IDC = 2 5990 Information from RFTTS 5991 ======================= 5992 Input vector 5993 Batch of blocks 5994 ================= 5995 5996 Number of blocks in batch 4 5997 Iasm iatp ibtp : 1 1 1 5998 ============================ 59990 1 -0.1395009889129027E+03 6000 Iasm iatp ibtp : 4 1 1 6001 ============================ 60020 1 -0.2978310586004084E+02 -0.1062912494415078E+03 60030 2 -0.1062912494415078E+03 0.8373713990284350E+02 6004 Information from RFTTS 6005 ======================= 6006 Output vector 6007 Batch of blocks 6008 ================= 6009 6010 Number of blocks in batch 4 6011 Iasm iatp ibtp : 1 1 1 6012 ============================ 60130 1 -.1395010E+03 6014 Iasm iatp ibtp : 4 1 1 6015 ============================ 60160 1 -.2978311E+02 60170 2 -.1062912E+03 0.8373714E+02 6018 6019 ======================= 6020 Information from SCDTTS 6021 ======================= 6022 Input vector 6023 Batch of blocks 6024 ================= 6025 6026 Number of blocks in batch 4 6027 Iasm iatp ibtp : 1 1 1 6028 ============================ 60290 1 -.1395010E+03 6030 Iasm iatp ibtp : 4 1 1 6031 ============================ 60320 1 -.2978311E+02 60330 2 -.1062912E+03 0.8373714E+02 6034 Output vector 6035 Batch of blocks 6036 ================= 6037 6038 Number of blocks in batch 4 6039 Iasm iatp ibtp : 1 1 1 6040 ============================ 60410 1 -.1395010E+03 6042 Iasm iatp ibtp : 4 1 1 6043 ============================ 60440 1 -.2978311E+02 60450 2 -.1503185E+03 0.8373714E+02 6046 Leaving SBLOCK 6047 6048 global array: CONVC2[1:4,1:1], handle: -985 6049 6050 1 6051 ----------- 6052 1 -139.50099 6053 2 -29.78311 6054 3 -150.31853 6055 4 83.73714 6056 6057 global array: CONVC2[1:4,1:1], handle: -985 6058 6059 1 6060 ----------- 6061 1 -139.50099 6062 2 -29.78311 6063 3 -150.31853 6064 4 83.73714 6065 6066 global array: CONVC1[1:4,1:1], handle: -986 6067 6068 1 6069 ----------- 6070 1 0.62362 6071 2 0.13289 6072 3 0.67288 6073 4 -0.37508 6074 Final S-vector 6075 Leaving RASSG3 6076 NSVAR elements of output vector from RASSG3 60770 1 -0.1395009889129027E+03 -0.2978310586004084E+02 -0.1503185265217620E+03 0.8373713990284350E+02 6078 6079 Output vector from MV7 6080 ===================== 6081 >>> CI-OPT Iter Root E g-norm g-red 4 1-0.224364E+03 0.919E-13 0.880E+10 6082 Output from Z_BLKFO_FOR_CISPACE 6083 ================================ 6084 6085 Generation of blocks and batches for: 6086 Space of state: 1 6087 Symmetry of state: 1 6088 6089 NOCSF = 1 6090 ZTEST: IATP, IBTP = 1 2 6091 Number of blocks per batch: 6092 6093< 1> 4 6094 Output from Z_BLKFO_FOR_CISPACE 6095 ================================ 6096 6097 Generation of blocks and batches for: 6098 Space of state: 1 6099 Symmetry of state: 1 6100 6101 NOCSF = 1 6102 ZTEST: IATP, IBTP = 1 2 6103 Number of blocks per batch: 6104 6105< 1> 4 6106 Energy from density -224.36394357310587 6107 Energy and residual from CI : -224.36394357310576 9.1901873530179936E-014 6108 Energy from density matrices -224.36394357310587 6109 Norm of updated kappa step = 5.1667486943465563E-004 6110 Energy for rotated orbitals -224.36394427266930 6111 6112 ---------------------------------- 6113 Output from outer iteration 8 6114 ---------------------------------- 6115 6116 6117 NDET_MAX, NDET = 4 4 6118 Number of STRING determinants/combinations 4 6119 Output from Z_BLKFO_FOR_CISPACE 6120 ================================ 6121 6122 Generation of blocks and batches for: 6123 Space of state: 1 6124 Symmetry of state: 1 6125 6126 NOCSF = 1 6127 ZTEST: IATP, IBTP = 1 2 6128 Number of blocks per batch: 6129 6130< 1> 4 6131 Output from Z_BLKFO_FOR_CISPACE 6132 ================================ 6133 6134 Generation of blocks and batches for: 6135 Space of state: 1 6136 Symmetry of state: 1 6137 6138 NOCSF = 1 6139 ZTEST: IATP, IBTP = 1 2 6140 Number of blocks per batch: 6141 6142< 1> 4 6143 Number of blocks 4 6144 Number of batches 1 6145 6146 global array: CONVC1[1:4,1:1], handle: -986 6147 6148 1 6149 ----------- 6150 1 -0.44151 6151 2 0.86964 6152 3 0.21824 6153 4 -0.03416 6154 6155 6156 *** information from ci diagonalization *** 6157 MINDV4 in action 6158 Convergence threshold for residual = 9.9999999999999995E-007 6159 6160 Information from MV7: 6161 ====================== 6162 6163 Task is SIGMA 6164 Input vector to MV7 6165 =================== 6166 MV7TEST: IATP, IBTP = 1 2 6167 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 6168 ICSM, ISSM = 1 1 6169 KCLBT, KSLBT(a) == 75429849 75429545 6170 WORK(KCLBT): 6171 6172< 1> 4 6173 Output from Z_BLKFO_FOR_CISPACE 6174 ================================ 6175 6176 Generation of blocks and batches for: 6177 Space of state: 1 6178 Symmetry of state: 1 6179 6180 NOCSF = 1 6181 ZTEST: IATP, IBTP = 1 2 6182 Number of blocks 4 6183 Number of batches 1 6184 Number of blocks per batch: 6185 6186< 1> 4 6187 Output from Z_BLKFO_FOR_CISPACE 6188 ================================ 6189 6190 Generation of blocks and batches for: 6191 Space of state: 1 6192 Symmetry of state: 1 6193 6194 NOCSF = 1 6195 ZTEST: IATP, IBTP = 1 2 6196 Number of blocks 4 6197 Number of batches 1 6198 Number of blocks per batch: 6199 6200< 1> 4 6201 KCLBT, KSLBT(b) == 4 4 6202 WORK(KCLBT): 6203 6204< 1> 4 6205 ================= 6206 RASSG3 speaking: 6207 ================= 6208 RASSG3: NBATS = 1 6209 ITASK = SIGMA 6210 Output from SBLOCK 6211 ================== 6212 IPERTOP = 0 6213 SBLOCK : ISSPC,ICSPC 1 1 6214 LUC in SBLOCK 0 6215 I12 in SBLOCK = 2 6216 Ecore = -219.12069842887422 6217 NBLOCK = 4 6218 ITASK = SIGMA 6219 In SBLOCK after SBLOCKS, IDC = 2 6220 Information from RFTTS 6221 ======================= 6222 Input vector 6223 Batch of blocks 6224 ================= 6225 6226 Number of blocks in batch 4 6227 Iasm iatp ibtp : 1 1 1 6228 ============================ 62290 1 0.9905987747469239E+02 6230 Iasm iatp ibtp : 4 1 1 6231 ============================ 62320 1 -0.1951150600909622E+03 -0.3462448198454223E+02 62330 2 -0.3462448198454223E+02 0.7663157620647045E+01 6234 Information from RFTTS 6235 ======================= 6236 Output vector 6237 Batch of blocks 6238 ================= 6239 6240 Number of blocks in batch 4 6241 Iasm iatp ibtp : 1 1 1 6242 ============================ 62430 1 0.9905988E+02 6244 Iasm iatp ibtp : 4 1 1 6245 ============================ 62460 1 -.1951151E+03 62470 2 -.3462448E+02 0.7663158E+01 6248 6249 ======================= 6250 Information from SCDTTS 6251 ======================= 6252 Input vector 6253 Batch of blocks 6254 ================= 6255 6256 Number of blocks in batch 4 6257 Iasm iatp ibtp : 1 1 1 6258 ============================ 62590 1 0.9905988E+02 6260 Iasm iatp ibtp : 4 1 1 6261 ============================ 62620 1 -.1951151E+03 62630 2 -.3462448E+02 0.7663158E+01 6264 Output vector 6265 Batch of blocks 6266 ================= 6267 6268 Number of blocks in batch 4 6269 Iasm iatp ibtp : 1 1 1 6270 ============================ 62710 1 0.9905988E+02 6272 Iasm iatp ibtp : 4 1 1 6273 ============================ 62740 1 -.1951151E+03 62750 2 -.4896641E+02 0.7663158E+01 6276 Leaving SBLOCK 6277 6278 global array: CONVC2[1:4,1:1], handle: -985 6279 6280 1 6281 ----------- 6282 1 99.05988 6283 2 -195.11506 6284 3 -48.96641 6285 4 7.66316 6286 6287 global array: CONVC2[1:4,1:1], handle: -985 6288 6289 1 6290 ----------- 6291 1 99.05988 6292 2 -195.11506 6293 3 -48.96641 6294 4 7.66316 6295 6296 global array: CONVC1[1:4,1:1], handle: -986 6297 6298 1 6299 ----------- 6300 1 -0.44151 6301 2 0.86964 6302 3 0.21824 6303 4 -0.03416 6304 Final S-vector 6305 Leaving RASSG3 6306 NSVAR elements of output vector from RASSG3 63070 1 0.9905987747469239E+02 -0.1951150600909623E+03 -0.4896641201268252E+02 0.7663157620647045E+01 6308 6309 Output vector from MV7 6310 ===================== 6311 6312 global array: CONVC1[1:4,1:1], handle: -986 6313 6314 1 6315 ----------- 6316 1 0.58458 6317 2 0.46116 6318 3 -0.66465 6319 4 -0.06184 6320 6321 Information from MV7: 6322 ====================== 6323 6324 Task is SIGMA 6325 Input vector to MV7 6326 =================== 6327 MV7TEST: IATP, IBTP = 1 2 6328 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 6329 ICSM, ISSM = 1 1 6330 KCLBT, KSLBT(a) == 75429849 75429545 6331 WORK(KCLBT): 6332 6333< 1> 4 6334 Output from Z_BLKFO_FOR_CISPACE 6335 ================================ 6336 6337 Generation of blocks and batches for: 6338 Space of state: 1 6339 Symmetry of state: 1 6340 6341 NOCSF = 1 6342 ZTEST: IATP, IBTP = 1 2 6343 Number of blocks 4 6344 Number of batches 1 6345 Number of blocks per batch: 6346 6347< 1> 4 6348 Output from Z_BLKFO_FOR_CISPACE 6349 ================================ 6350 6351 Generation of blocks and batches for: 6352 Space of state: 1 6353 Symmetry of state: 1 6354 6355 NOCSF = 1 6356 ZTEST: IATP, IBTP = 1 2 6357 Number of blocks 4 6358 Number of batches 1 6359 Number of blocks per batch: 6360 6361< 1> 4 6362 KCLBT, KSLBT(b) == 4 4 6363 WORK(KCLBT): 6364 6365< 1> 4 6366 ================= 6367 RASSG3 speaking: 6368 ================= 6369 RASSG3: NBATS = 1 6370 ITASK = SIGMA 6371 Output from SBLOCK 6372 ================== 6373 IPERTOP = 0 6374 SBLOCK : ISSPC,ICSPC 1 1 6375 LUC in SBLOCK 0 6376 I12 in SBLOCK = 2 6377 Ecore = -219.12069842887422 6378 NBLOCK = 4 6379 ITASK = SIGMA 6380 In SBLOCK after SBLOCKS, IDC = 2 6381 Information from RFTTS 6382 ======================= 6383 Input vector 6384 Batch of blocks 6385 ================= 6386 6387 Number of blocks in batch 4 6388 Iasm iatp ibtp : 1 1 1 6389 ============================ 63900 1 -0.1309358587756746E+03 6391 Iasm iatp ibtp : 4 1 1 6392 ============================ 63930 1 -0.1032564163550277E+03 0.1051909070971664E+03 63940 2 0.1051909070971664E+03 0.1406976559757260E+02 6395 Information from RFTTS 6396 ======================= 6397 Output vector 6398 Batch of blocks 6399 ================= 6400 6401 Number of blocks in batch 4 6402 Iasm iatp ibtp : 1 1 1 6403 ============================ 64040 1 -.1309359E+03 6405 Iasm iatp ibtp : 4 1 1 6406 ============================ 64070 1 -.1032564E+03 64080 2 0.1051909E+03 0.1406977E+02 6409 6410 ======================= 6411 Information from SCDTTS 6412 ======================= 6413 Input vector 6414 Batch of blocks 6415 ================= 6416 6417 Number of blocks in batch 4 6418 Iasm iatp ibtp : 1 1 1 6419 ============================ 64200 1 -.1309359E+03 6421 Iasm iatp ibtp : 4 1 1 6422 ============================ 64230 1 -.1032564E+03 64240 2 0.1051909E+03 0.1406977E+02 6425 Output vector 6426 Batch of blocks 6427 ================= 6428 6429 Number of blocks in batch 4 6430 Iasm iatp ibtp : 1 1 1 6431 ============================ 64320 1 -.1309359E+03 6433 Iasm iatp ibtp : 4 1 1 6434 ============================ 64350 1 -.1032564E+03 64360 2 0.1487624E+03 0.1406977E+02 6437 Leaving SBLOCK 6438 6439 global array: CONVC2[1:4,1:1], handle: -985 6440 6441 1 6442 ----------- 6443 1 -130.93586 6444 2 -103.25642 6445 3 148.76241 6446 4 14.06977 6447 6448 global array: CONVC2[1:4,1:1], handle: -985 6449 6450 1 6451 ----------- 6452 1 -130.93586 6453 2 -103.25642 6454 3 148.76241 6455 4 14.06977 6456 6457 global array: CONVC1[1:4,1:1], handle: -986 6458 6459 1 6460 ----------- 6461 1 0.58458 6462 2 0.46116 6463 3 -0.66465 6464 4 -0.06184 6465 Final S-vector 6466 Leaving RASSG3 6467 NSVAR elements of output vector from RASSG3 64680 1 -0.1309358587756746E+03 -0.1032564163550277E+03 0.1487624074551410E+03 0.1406976559757260E+02 6469 6470 Output vector from MV7 6471 ===================== 6472 6473 global array: CONVC1[1:4,1:1], handle: -986 6474 6475 1 6476 ----------- 6477 1 -0.27567 6478 2 -0.11667 6479 3 -0.23742 6480 4 -0.92414 6481 6482 Information from MV7: 6483 ====================== 6484 6485 Task is SIGMA 6486 Input vector to MV7 6487 =================== 6488 MV7TEST: IATP, IBTP = 1 2 6489 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 6490 ICSM, ISSM = 1 1 6491 KCLBT, KSLBT(a) == 75429849 75429545 6492 WORK(KCLBT): 6493 6494< 1> 4 6495 Output from Z_BLKFO_FOR_CISPACE 6496 ================================ 6497 6498 Generation of blocks and batches for: 6499 Space of state: 1 6500 Symmetry of state: 1 6501 6502 NOCSF = 1 6503 ZTEST: IATP, IBTP = 1 2 6504 Number of blocks 4 6505 Number of batches 1 6506 Number of blocks per batch: 6507 6508< 1> 4 6509 Output from Z_BLKFO_FOR_CISPACE 6510 ================================ 6511 6512 Generation of blocks and batches for: 6513 Space of state: 1 6514 Symmetry of state: 1 6515 6516 NOCSF = 1 6517 ZTEST: IATP, IBTP = 1 2 6518 Number of blocks 4 6519 Number of batches 1 6520 Number of blocks per batch: 6521 6522< 1> 4 6523 KCLBT, KSLBT(b) == 4 4 6524 WORK(KCLBT): 6525 6526< 1> 4 6527 ================= 6528 RASSG3 speaking: 6529 ================= 6530 RASSG3: NBATS = 1 6531 ITASK = SIGMA 6532 Output from SBLOCK 6533 ================== 6534 IPERTOP = 0 6535 SBLOCK : ISSPC,ICSPC 1 1 6536 LUC in SBLOCK 0 6537 I12 in SBLOCK = 2 6538 Ecore = -219.12069842887422 6539 NBLOCK = 4 6540 ITASK = SIGMA 6541 In SBLOCK after SBLOCKS, IDC = 2 6542 Information from RFTTS 6543 ======================= 6544 Input vector 6545 Batch of blocks 6546 ================= 6547 6548 Number of blocks in batch 4 6549 Iasm iatp ibtp : 1 1 1 6550 ============================ 65510 1 0.6154178768008549E+02 6552 Iasm iatp ibtp : 4 1 1 6553 ============================ 65540 1 0.2599273641974748E+02 0.3763873014032811E+02 65550 2 0.3763873014032811E+02 0.2063968275940760E+03 6556 Information from RFTTS 6557 ======================= 6558 Output vector 6559 Batch of blocks 6560 ================= 6561 6562 Number of blocks in batch 4 6563 Iasm iatp ibtp : 1 1 1 6564 ============================ 65650 1 0.6154179E+02 6566 Iasm iatp ibtp : 4 1 1 6567 ============================ 65680 1 0.2599274E+02 65690 2 0.3763873E+02 0.2063968E+03 6570 6571 ======================= 6572 Information from SCDTTS 6573 ======================= 6574 Input vector 6575 Batch of blocks 6576 ================= 6577 6578 Number of blocks in batch 4 6579 Iasm iatp ibtp : 1 1 1 6580 ============================ 65810 1 0.6154179E+02 6582 Iasm iatp ibtp : 4 1 1 6583 ============================ 65840 1 0.2599274E+02 65850 2 0.3763873E+02 0.2063968E+03 6586 Output vector 6587 Batch of blocks 6588 ================= 6589 6590 Number of blocks in batch 4 6591 Iasm iatp ibtp : 1 1 1 6592 ============================ 65930 1 0.6154179E+02 6594 Iasm iatp ibtp : 4 1 1 6595 ============================ 65960 1 0.2599274E+02 65970 2 0.5322920E+02 0.2063968E+03 6598 Leaving SBLOCK 6599 6600 global array: CONVC2[1:4,1:1], handle: -985 6601 6602 1 6603 ----------- 6604 1 61.54179 6605 2 25.99274 6606 3 53.22920 6607 4 206.39683 6608 6609 global array: CONVC2[1:4,1:1], handle: -985 6610 6611 1 6612 ----------- 6613 1 61.54179 6614 2 25.99274 6615 3 53.22920 6616 4 206.39683 6617 6618 global array: CONVC1[1:4,1:1], handle: -986 6619 6620 1 6621 ----------- 6622 1 -0.27567 6623 2 -0.11667 6624 3 -0.23742 6625 4 -0.92414 6626 Final S-vector 6627 Leaving RASSG3 6628 NSVAR elements of output vector from RASSG3 66290 1 0.6154178768008549E+02 0.2599273641974748E+02 0.5322920263495301E+02 0.2063968275940760E+03 6630 6631 Output vector from MV7 6632 ===================== 6633 6634 global array: CONVC1[1:4,1:1], handle: -986 6635 6636 1 6637 ----------- 6638 1 0.62236 6639 2 0.13209 6640 3 0.67397 6641 4 -0.37547 6642 6643 Information from MV7: 6644 ====================== 6645 6646 Task is SIGMA 6647 Input vector to MV7 6648 =================== 6649 MV7TEST: IATP, IBTP = 1 2 6650 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 6651 ICSM, ISSM = 1 1 6652 KCLBT, KSLBT(a) == 75429849 75429545 6653 WORK(KCLBT): 6654 6655< 1> 4 6656 Output from Z_BLKFO_FOR_CISPACE 6657 ================================ 6658 6659 Generation of blocks and batches for: 6660 Space of state: 1 6661 Symmetry of state: 1 6662 6663 NOCSF = 1 6664 ZTEST: IATP, IBTP = 1 2 6665 Number of blocks 4 6666 Number of batches 1 6667 Number of blocks per batch: 6668 6669< 1> 4 6670 Output from Z_BLKFO_FOR_CISPACE 6671 ================================ 6672 6673 Generation of blocks and batches for: 6674 Space of state: 1 6675 Symmetry of state: 1 6676 6677 NOCSF = 1 6678 ZTEST: IATP, IBTP = 1 2 6679 Number of blocks 4 6680 Number of batches 1 6681 Number of blocks per batch: 6682 6683< 1> 4 6684 KCLBT, KSLBT(b) == 4 4 6685 WORK(KCLBT): 6686 6687< 1> 4 6688 ================= 6689 RASSG3 speaking: 6690 ================= 6691 RASSG3: NBATS = 1 6692 ITASK = SIGMA 6693 Output from SBLOCK 6694 ================== 6695 IPERTOP = 0 6696 SBLOCK : ISSPC,ICSPC 1 1 6697 LUC in SBLOCK 0 6698 I12 in SBLOCK = 2 6699 Ecore = -219.12069842887422 6700 NBLOCK = 4 6701 ITASK = SIGMA 6702 In SBLOCK after SBLOCKS, IDC = 2 6703 Information from RFTTS 6704 ======================= 6705 Input vector 6706 Batch of blocks 6707 ================= 6708 6709 Number of blocks in batch 4 6710 Iasm iatp ibtp : 1 1 1 6711 ============================ 67120 1 -0.1392207099415534E+03 6713 Iasm iatp ibtp : 4 1 1 6714 ============================ 67150 1 -0.2960461488246229E+02 -0.1064643100958353E+03 67160 2 -0.1064643100958353E+03 0.8382483312779156E+02 6717 Information from RFTTS 6718 ======================= 6719 Output vector 6720 Batch of blocks 6721 ================= 6722 6723 Number of blocks in batch 4 6724 Iasm iatp ibtp : 1 1 1 6725 ============================ 67260 1 -.1392207E+03 6727 Iasm iatp ibtp : 4 1 1 6728 ============================ 67290 1 -.2960461E+02 67300 2 -.1064643E+03 0.8382483E+02 6731 6732 ======================= 6733 Information from SCDTTS 6734 ======================= 6735 Input vector 6736 Batch of blocks 6737 ================= 6738 6739 Number of blocks in batch 4 6740 Iasm iatp ibtp : 1 1 1 6741 ============================ 67420 1 -.1392207E+03 6743 Iasm iatp ibtp : 4 1 1 6744 ============================ 67450 1 -.2960461E+02 67460 2 -.1064643E+03 0.8382483E+02 6747 Output vector 6748 Batch of blocks 6749 ================= 6750 6751 Number of blocks in batch 4 6752 Iasm iatp ibtp : 1 1 1 6753 ============================ 67540 1 -.1392207E+03 6755 Iasm iatp ibtp : 4 1 1 6756 ============================ 67570 1 -.2960461E+02 67580 2 -.1505633E+03 0.8382483E+02 6759 Leaving SBLOCK 6760 6761 global array: CONVC2[1:4,1:1], handle: -985 6762 6763 1 6764 ----------- 6765 1 -139.22071 6766 2 -29.60461 6767 3 -150.56327 6768 4 83.82483 6769 6770 global array: CONVC2[1:4,1:1], handle: -985 6771 6772 1 6773 ----------- 6774 1 -139.22071 6775 2 -29.60461 6776 3 -150.56327 6777 4 83.82483 6778 6779 global array: CONVC1[1:4,1:1], handle: -986 6780 6781 1 6782 ----------- 6783 1 0.62236 6784 2 0.13209 6785 3 0.67397 6786 4 -0.37547 6787 Final S-vector 6788 Leaving RASSG3 6789 NSVAR elements of output vector from RASSG3 67900 1 -0.1392207099415534E+03 -0.2960461488246229E+02 -0.1505632712462251E+03 0.8382483312779156E+02 6791 6792 Output vector from MV7 6793 ===================== 6794 >>> CI-OPT Iter Root E g-norm g-red 4 1-0.224364E+03 0.128E-12 0.277E+10 6795 Output from Z_BLKFO_FOR_CISPACE 6796 ================================ 6797 6798 Generation of blocks and batches for: 6799 Space of state: 1 6800 Symmetry of state: 1 6801 6802 NOCSF = 1 6803 ZTEST: IATP, IBTP = 1 2 6804 Number of blocks per batch: 6805 6806< 1> 4 6807 Output from Z_BLKFO_FOR_CISPACE 6808 ================================ 6809 6810 Generation of blocks and batches for: 6811 Space of state: 1 6812 Symmetry of state: 1 6813 6814 NOCSF = 1 6815 ZTEST: IATP, IBTP = 1 2 6816 Number of blocks per batch: 6817 6818< 1> 4 6819 Energy from density -224.36394457977156 6820 Energy and residual from CI : -224.36394457977167 1.2806738032205141E-013 6821 Energy from density matrices -224.36394457977156 6822 Norm of updated kappa step = 2.2683626646154248E-004 6823 Energy for rotated orbitals -224.36394471447568 6824 6825 ---------------------------------- 6826 Output from outer iteration 9 6827 ---------------------------------- 6828 6829 6830 NDET_MAX, NDET = 4 4 6831 Number of STRING determinants/combinations 4 6832 Output from Z_BLKFO_FOR_CISPACE 6833 ================================ 6834 6835 Generation of blocks and batches for: 6836 Space of state: 1 6837 Symmetry of state: 1 6838 6839 NOCSF = 1 6840 ZTEST: IATP, IBTP = 1 2 6841 Number of blocks per batch: 6842 6843< 1> 4 6844 Output from Z_BLKFO_FOR_CISPACE 6845 ================================ 6846 6847 Generation of blocks and batches for: 6848 Space of state: 1 6849 Symmetry of state: 1 6850 6851 NOCSF = 1 6852 ZTEST: IATP, IBTP = 1 2 6853 Number of blocks per batch: 6854 6855< 1> 4 6856 Number of blocks 4 6857 Number of batches 1 6858 6859 global array: CONVC1[1:4,1:1], handle: -986 6860 6861 1 6862 ----------- 6863 1 -0.44197 6864 2 0.86927 6865 3 0.21883 6866 4 -0.03386 6867 6868 6869 *** information from ci diagonalization *** 6870 MINDV4 in action 6871 Convergence threshold for residual = 9.9999999999999995E-007 6872 6873 Information from MV7: 6874 ====================== 6875 6876 Task is SIGMA 6877 Input vector to MV7 6878 =================== 6879 MV7TEST: IATP, IBTP = 1 2 6880 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 6881 ICSM, ISSM = 1 1 6882 KCLBT, KSLBT(a) == 75429849 75429545 6883 WORK(KCLBT): 6884 6885< 1> 4 6886 Output from Z_BLKFO_FOR_CISPACE 6887 ================================ 6888 6889 Generation of blocks and batches for: 6890 Space of state: 1 6891 Symmetry of state: 1 6892 6893 NOCSF = 1 6894 ZTEST: IATP, IBTP = 1 2 6895 Number of blocks 4 6896 Number of batches 1 6897 Number of blocks per batch: 6898 6899< 1> 4 6900 Output from Z_BLKFO_FOR_CISPACE 6901 ================================ 6902 6903 Generation of blocks and batches for: 6904 Space of state: 1 6905 Symmetry of state: 1 6906 6907 NOCSF = 1 6908 ZTEST: IATP, IBTP = 1 2 6909 Number of blocks 4 6910 Number of batches 1 6911 Number of blocks per batch: 6912 6913< 1> 4 6914 KCLBT, KSLBT(b) == 4 4 6915 WORK(KCLBT): 6916 6917< 1> 4 6918 ================= 6919 RASSG3 speaking: 6920 ================= 6921 RASSG3: NBATS = 1 6922 ITASK = SIGMA 6923 Output from SBLOCK 6924 ================== 6925 IPERTOP = 0 6926 SBLOCK : ISSPC,ICSPC 1 1 6927 LUC in SBLOCK 0 6928 I12 in SBLOCK = 2 6929 Ecore = -219.12049152218856 6930 NBLOCK = 4 6931 ITASK = SIGMA 6932 In SBLOCK after SBLOCKS, IDC = 2 6933 Information from RFTTS 6934 ======================= 6935 Input vector 6936 Batch of blocks 6937 ================= 6938 6939 Number of blocks in batch 4 6940 Iasm iatp ibtp : 1 1 1 6941 ============================ 69420 1 0.9916254406944496E+02 6943 Iasm iatp ibtp : 4 1 1 6944 ============================ 69450 1 -0.1950322627272482E+03 -0.3471806609238867E+02 69460 2 -0.3471806609238867E+02 0.7595907492764878E+01 6947 Information from RFTTS 6948 ======================= 6949 Output vector 6950 Batch of blocks 6951 ================= 6952 6953 Number of blocks in batch 4 6954 Iasm iatp ibtp : 1 1 1 6955 ============================ 69560 1 0.9916254E+02 6957 Iasm iatp ibtp : 4 1 1 6958 ============================ 69590 1 -.1950323E+03 69600 2 -.3471807E+02 0.7595907E+01 6961 6962 ======================= 6963 Information from SCDTTS 6964 ======================= 6965 Input vector 6966 Batch of blocks 6967 ================= 6968 6969 Number of blocks in batch 4 6970 Iasm iatp ibtp : 1 1 1 6971 ============================ 69720 1 0.9916254E+02 6973 Iasm iatp ibtp : 4 1 1 6974 ============================ 69750 1 -.1950323E+03 69760 2 -.3471807E+02 0.7595907E+01 6977 Output vector 6978 Batch of blocks 6979 ================= 6980 6981 Number of blocks in batch 4 6982 Iasm iatp ibtp : 1 1 1 6983 ============================ 69840 1 0.9916254E+02 6985 Iasm iatp ibtp : 4 1 1 6986 ============================ 69870 1 -.1950323E+03 69880 2 -.4909876E+02 0.7595907E+01 6989 Leaving SBLOCK 6990 6991 global array: CONVC2[1:4,1:1], handle: -985 6992 6993 1 6994 ----------- 6995 1 99.16254 6996 2 -195.03226 6997 3 -49.09876 6998 4 7.59591 6999 7000 global array: CONVC2[1:4,1:1], handle: -985 7001 7002 1 7003 ----------- 7004 1 99.16254 7005 2 -195.03226 7006 3 -49.09876 7007 4 7.59591 7008 7009 global array: CONVC1[1:4,1:1], handle: -986 7010 7011 1 7012 ----------- 7013 1 -0.44197 7014 2 0.86927 7015 3 0.21883 7016 4 -0.03386 7017 Final S-vector 7018 Leaving RASSG3 7019 NSVAR elements of output vector from RASSG3 70200 1 0.9916254406944496E+02 -0.1950322627272482E+03 -0.4909875992722154E+02 0.7595907492764878E+01 7021 7022 Output vector from MV7 7023 ===================== 7024 7025 global array: CONVC1[1:4,1:1], handle: -986 7026 7027 1 7028 ----------- 7029 1 0.58475 7030 2 0.46203 7031 3 -0.66389 7032 4 -0.06202 7033 7034 Information from MV7: 7035 ====================== 7036 7037 Task is SIGMA 7038 Input vector to MV7 7039 =================== 7040 MV7TEST: IATP, IBTP = 1 2 7041 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 7042 ICSM, ISSM = 1 1 7043 KCLBT, KSLBT(a) == 75429849 75429545 7044 WORK(KCLBT): 7045 7046< 1> 4 7047 Output from Z_BLKFO_FOR_CISPACE 7048 ================================ 7049 7050 Generation of blocks and batches for: 7051 Space of state: 1 7052 Symmetry of state: 1 7053 7054 NOCSF = 1 7055 ZTEST: IATP, IBTP = 1 2 7056 Number of blocks 4 7057 Number of batches 1 7058 Number of blocks per batch: 7059 7060< 1> 4 7061 Output from Z_BLKFO_FOR_CISPACE 7062 ================================ 7063 7064 Generation of blocks and batches for: 7065 Space of state: 1 7066 Symmetry of state: 1 7067 7068 NOCSF = 1 7069 ZTEST: IATP, IBTP = 1 2 7070 Number of blocks 4 7071 Number of batches 1 7072 Number of blocks per batch: 7073 7074< 1> 4 7075 KCLBT, KSLBT(b) == 4 4 7076 WORK(KCLBT): 7077 7078< 1> 4 7079 ================= 7080 RASSG3 speaking: 7081 ================= 7082 RASSG3: NBATS = 1 7083 ITASK = SIGMA 7084 Output from SBLOCK 7085 ================== 7086 IPERTOP = 0 7087 SBLOCK : ISSPC,ICSPC 1 1 7088 LUC in SBLOCK 0 7089 I12 in SBLOCK = 2 7090 Ecore = -219.12049152218856 7091 NBLOCK = 4 7092 ITASK = SIGMA 7093 In SBLOCK after SBLOCKS, IDC = 2 7094 Information from RFTTS 7095 ======================= 7096 Input vector 7097 Batch of blocks 7098 ================= 7099 7100 Number of blocks in batch 4 7101 Iasm iatp ibtp : 1 1 1 7102 ============================ 71030 1 -0.1309731171177599E+03 7104 Iasm iatp ibtp : 4 1 1 7105 ============================ 71060 1 -0.1034498195534294E+03 0.1050700724537591E+03 71070 2 0.1050700724537591E+03 0.1410870888146759E+02 7108 Information from RFTTS 7109 ======================= 7110 Output vector 7111 Batch of blocks 7112 ================= 7113 7114 Number of blocks in batch 4 7115 Iasm iatp ibtp : 1 1 1 7116 ============================ 71170 1 -.1309731E+03 7118 Iasm iatp ibtp : 4 1 1 7119 ============================ 71200 1 -.1034498E+03 71210 2 0.1050701E+03 0.1410871E+02 7122 7123 ======================= 7124 Information from SCDTTS 7125 ======================= 7126 Input vector 7127 Batch of blocks 7128 ================= 7129 7130 Number of blocks in batch 4 7131 Iasm iatp ibtp : 1 1 1 7132 ============================ 71330 1 -.1309731E+03 7134 Iasm iatp ibtp : 4 1 1 7135 ============================ 71360 1 -.1034498E+03 71370 2 0.1050701E+03 0.1410871E+02 7138 Output vector 7139 Batch of blocks 7140 ================= 7141 7142 Number of blocks in batch 4 7143 Iasm iatp ibtp : 1 1 1 7144 ============================ 71450 1 -.1309731E+03 7146 Iasm iatp ibtp : 4 1 1 7147 ============================ 71480 1 -.1034498E+03 71490 2 0.1485915E+03 0.1410871E+02 7150 Leaving SBLOCK 7151 7152 global array: CONVC2[1:4,1:1], handle: -985 7153 7154 1 7155 ----------- 7156 1 -130.97312 7157 2 -103.44982 7158 3 148.59152 7159 4 14.10871 7160 7161 global array: CONVC2[1:4,1:1], handle: -985 7162 7163 1 7164 ----------- 7165 1 -130.97312 7166 2 -103.44982 7167 3 148.59152 7168 4 14.10871 7169 7170 global array: CONVC1[1:4,1:1], handle: -986 7171 7172 1 7173 ----------- 7174 1 0.58475 7175 2 0.46203 7176 3 -0.66389 7177 4 -0.06202 7178 Final S-vector 7179 Leaving RASSG3 7180 NSVAR elements of output vector from RASSG3 71810 1 -0.1309731171177599E+03 -0.1034498195534294E+03 0.1485915214636299E+03 0.1410870888146759E+02 7182 7183 Output vector from MV7 7184 ===================== 7185 7186 global array: CONVC1[1:4,1:1], handle: -986 7187 7188 1 7189 ----------- 7190 1 -0.27582 7191 2 -0.11641 7192 3 -0.23763 7193 4 -0.92407 7194 7195 Information from MV7: 7196 ====================== 7197 7198 Task is SIGMA 7199 Input vector to MV7 7200 =================== 7201 MV7TEST: IATP, IBTP = 1 2 7202 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 7203 ICSM, ISSM = 1 1 7204 KCLBT, KSLBT(a) == 75429849 75429545 7205 WORK(KCLBT): 7206 7207< 1> 4 7208 Output from Z_BLKFO_FOR_CISPACE 7209 ================================ 7210 7211 Generation of blocks and batches for: 7212 Space of state: 1 7213 Symmetry of state: 1 7214 7215 NOCSF = 1 7216 ZTEST: IATP, IBTP = 1 2 7217 Number of blocks 4 7218 Number of batches 1 7219 Number of blocks per batch: 7220 7221< 1> 4 7222 Output from Z_BLKFO_FOR_CISPACE 7223 ================================ 7224 7225 Generation of blocks and batches for: 7226 Space of state: 1 7227 Symmetry of state: 1 7228 7229 NOCSF = 1 7230 ZTEST: IATP, IBTP = 1 2 7231 Number of blocks 4 7232 Number of batches 1 7233 Number of blocks per batch: 7234 7235< 1> 4 7236 KCLBT, KSLBT(b) == 4 4 7237 WORK(KCLBT): 7238 7239< 1> 4 7240 ================= 7241 RASSG3 speaking: 7242 ================= 7243 RASSG3: NBATS = 1 7244 ITASK = SIGMA 7245 Output from SBLOCK 7246 ================== 7247 IPERTOP = 0 7248 SBLOCK : ISSPC,ICSPC 1 1 7249 LUC in SBLOCK 0 7250 I12 in SBLOCK = 2 7251 Ecore = -219.12049152218856 7252 NBLOCK = 4 7253 ITASK = SIGMA 7254 In SBLOCK after SBLOCKS, IDC = 2 7255 Information from RFTTS 7256 ======================= 7257 Input vector 7258 Batch of blocks 7259 ================= 7260 7261 Number of blocks in batch 4 7262 Iasm iatp ibtp : 1 1 1 7263 ============================ 72640 1 0.6157702308069634E+02 7265 Iasm iatp ibtp : 4 1 1 7266 ============================ 72670 1 0.2593396720750118E+02 0.3767270860954571E+02 72680 2 0.3767270860954571E+02 0.2063813846811382E+03 7269 Information from RFTTS 7270 ======================= 7271 Output vector 7272 Batch of blocks 7273 ================= 7274 7275 Number of blocks in batch 4 7276 Iasm iatp ibtp : 1 1 1 7277 ============================ 72780 1 0.6157702E+02 7279 Iasm iatp ibtp : 4 1 1 7280 ============================ 72810 1 0.2593397E+02 72820 2 0.3767271E+02 0.2063814E+03 7283 7284 ======================= 7285 Information from SCDTTS 7286 ======================= 7287 Input vector 7288 Batch of blocks 7289 ================= 7290 7291 Number of blocks in batch 4 7292 Iasm iatp ibtp : 1 1 1 7293 ============================ 72940 1 0.6157702E+02 7295 Iasm iatp ibtp : 4 1 1 7296 ============================ 72970 1 0.2593397E+02 72980 2 0.3767271E+02 0.2063814E+03 7299 Output vector 7300 Batch of blocks 7301 ================= 7302 7303 Number of blocks in batch 4 7304 Iasm iatp ibtp : 1 1 1 7305 ============================ 73060 1 0.6157702E+02 7307 Iasm iatp ibtp : 4 1 1 7308 ============================ 73090 1 0.2593397E+02 73100 2 0.5327726E+02 0.2063814E+03 7311 Leaving SBLOCK 7312 7313 global array: CONVC2[1:4,1:1], handle: -985 7314 7315 1 7316 ----------- 7317 1 61.57702 7318 2 25.93397 7319 3 53.27726 7320 4 206.38138 7321 7322 global array: CONVC2[1:4,1:1], handle: -985 7323 7324 1 7325 ----------- 7326 1 61.57702 7327 2 25.93397 7328 3 53.27726 7329 4 206.38138 7330 7331 global array: CONVC1[1:4,1:1], handle: -986 7332 7333 1 7334 ----------- 7335 1 -0.27582 7336 2 -0.11641 7337 3 -0.23763 7338 4 -0.92407 7339 Final S-vector 7340 Leaving RASSG3 7341 NSVAR elements of output vector from RASSG3 73420 1 0.6157702308069634E+02 0.2593396720750117E+02 0.5327725544694921E+02 0.2063813846811382E+03 7343 7344 Output vector from MV7 7345 ===================== 7346 7347 global array: CONVC1[1:4,1:1], handle: -986 7348 7349 1 7350 ----------- 7351 1 0.62181 7352 2 0.13173 7353 3 0.67446 7354 4 -0.37564 7355 7356 Information from MV7: 7357 ====================== 7358 7359 Task is SIGMA 7360 Input vector to MV7 7361 =================== 7362 MV7TEST: IATP, IBTP = 1 2 7363 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 7364 ICSM, ISSM = 1 1 7365 KCLBT, KSLBT(a) == 75429849 75429545 7366 WORK(KCLBT): 7367 7368< 1> 4 7369 Output from Z_BLKFO_FOR_CISPACE 7370 ================================ 7371 7372 Generation of blocks and batches for: 7373 Space of state: 1 7374 Symmetry of state: 1 7375 7376 NOCSF = 1 7377 ZTEST: IATP, IBTP = 1 2 7378 Number of blocks 4 7379 Number of batches 1 7380 Number of blocks per batch: 7381 7382< 1> 4 7383 Output from Z_BLKFO_FOR_CISPACE 7384 ================================ 7385 7386 Generation of blocks and batches for: 7387 Space of state: 1 7388 Symmetry of state: 1 7389 7390 NOCSF = 1 7391 ZTEST: IATP, IBTP = 1 2 7392 Number of blocks 4 7393 Number of batches 1 7394 Number of blocks per batch: 7395 7396< 1> 4 7397 KCLBT, KSLBT(b) == 4 4 7398 WORK(KCLBT): 7399 7400< 1> 4 7401 ================= 7402 RASSG3 speaking: 7403 ================= 7404 RASSG3: NBATS = 1 7405 ITASK = SIGMA 7406 Output from SBLOCK 7407 ================== 7408 IPERTOP = 0 7409 SBLOCK : ISSPC,ICSPC 1 1 7410 LUC in SBLOCK 0 7411 I12 in SBLOCK = 2 7412 Ecore = -219.12049152218856 7413 NBLOCK = 4 7414 ITASK = SIGMA 7415 In SBLOCK after SBLOCKS, IDC = 2 7416 Information from RFTTS 7417 ======================= 7418 Input vector 7419 Batch of blocks 7420 ================= 7421 7422 Number of blocks in batch 4 7423 Iasm iatp ibtp : 1 1 1 7424 ============================ 74250 1 -0.1390971642643048E+03 7426 Iasm iatp ibtp : 4 1 1 7427 ============================ 74280 1 -0.2952557628827825E+02 -0.1065409555398606E+03 74290 2 -0.1065409555398606E+03 0.8386202390784750E+02 7430 Information from RFTTS 7431 ======================= 7432 Output vector 7433 Batch of blocks 7434 ================= 7435 7436 Number of blocks in batch 4 7437 Iasm iatp ibtp : 1 1 1 7438 ============================ 74390 1 -.1390972E+03 7440 Iasm iatp ibtp : 4 1 1 7441 ============================ 74420 1 -.2952558E+02 74430 2 -.1065410E+03 0.8386202E+02 7444 7445 ======================= 7446 Information from SCDTTS 7447 ======================= 7448 Input vector 7449 Batch of blocks 7450 ================= 7451 7452 Number of blocks in batch 4 7453 Iasm iatp ibtp : 1 1 1 7454 ============================ 74550 1 -.1390972E+03 7456 Iasm iatp ibtp : 4 1 1 7457 ============================ 74580 1 -.2952558E+02 74590 2 -.1065410E+03 0.8386202E+02 7460 Output vector 7461 Batch of blocks 7462 ================= 7463 7464 Number of blocks in batch 4 7465 Iasm iatp ibtp : 1 1 1 7466 ============================ 74670 1 -.1390972E+03 7468 Iasm iatp ibtp : 4 1 1 7469 ============================ 74700 1 -.2952558E+02 74710 2 -.1506717E+03 0.8386202E+02 7472 Leaving SBLOCK 7473 7474 global array: CONVC2[1:4,1:1], handle: -985 7475 7476 1 7477 ----------- 7478 1 -139.09716 7479 2 -29.52558 7480 3 -150.67166 7481 4 83.86202 7482 7483 global array: CONVC2[1:4,1:1], handle: -985 7484 7485 1 7486 ----------- 7487 1 -139.09716 7488 2 -29.52558 7489 3 -150.67166 7490 4 83.86202 7491 7492 global array: CONVC1[1:4,1:1], handle: -986 7493 7494 1 7495 ----------- 7496 1 0.62181 7497 2 0.13173 7498 3 0.67446 7499 4 -0.37564 7500 Final S-vector 7501 Leaving RASSG3 7502 NSVAR elements of output vector from RASSG3 75030 1 -0.1390971642643048E+03 -0.2952557628827825E+02 -0.1506716642726598E+03 0.8386202390784750E+02 7504 7505 Output vector from MV7 7506 ===================== 7507 >>> CI-OPT Iter Root E g-norm g-red 4 1-0.224364E+03 0.125E-12 0.125E+10 7508 Output from Z_BLKFO_FOR_CISPACE 7509 ================================ 7510 7511 Generation of blocks and batches for: 7512 Space of state: 1 7513 Symmetry of state: 1 7514 7515 NOCSF = 1 7516 ZTEST: IATP, IBTP = 1 2 7517 Number of blocks per batch: 7518 7519< 1> 4 7520 Output from Z_BLKFO_FOR_CISPACE 7521 ================================ 7522 7523 Generation of blocks and batches for: 7524 Space of state: 1 7525 Symmetry of state: 1 7526 7527 NOCSF = 1 7528 ZTEST: IATP, IBTP = 1 2 7529 Number of blocks per batch: 7530 7531< 1> 4 7532 Energy from density -224.36394477353471 7533 Energy and residual from CI : -224.36394477353471 1.2498893369780873E-013 7534 Energy from density matrices -224.36394477353471 7535 Norm of updated kappa step = 9.9456977564548181E-005 7536 Energy for rotated orbitals -224.36394479941885 7537 7538 ---------------------------------- 7539 Output from outer iteration 10 7540 ---------------------------------- 7541 7542 7543 NDET_MAX, NDET = 4 4 7544 Number of STRING determinants/combinations 4 7545 Output from Z_BLKFO_FOR_CISPACE 7546 ================================ 7547 7548 Generation of blocks and batches for: 7549 Space of state: 1 7550 Symmetry of state: 1 7551 7552 NOCSF = 1 7553 ZTEST: IATP, IBTP = 1 2 7554 Number of blocks per batch: 7555 7556< 1> 4 7557 Output from Z_BLKFO_FOR_CISPACE 7558 ================================ 7559 7560 Generation of blocks and batches for: 7561 Space of state: 1 7562 Symmetry of state: 1 7563 7564 NOCSF = 1 7565 ZTEST: IATP, IBTP = 1 2 7566 Number of blocks per batch: 7567 7568< 1> 4 7569 Number of blocks 4 7570 Number of batches 1 7571 7572 global array: CONVC1[1:4,1:1], handle: -986 7573 7574 1 7575 ----------- 7576 1 -0.44217 7577 2 0.86911 7578 3 0.21909 7579 4 -0.03372 7580 7581 7582 *** information from ci diagonalization *** 7583 MINDV4 in action 7584 Convergence threshold for residual = 9.9999999999999995E-007 7585 7586 Information from MV7: 7587 ====================== 7588 7589 Task is SIGMA 7590 Input vector to MV7 7591 =================== 7592 MV7TEST: IATP, IBTP = 1 2 7593 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 7594 ICSM, ISSM = 1 1 7595 KCLBT, KSLBT(a) == 75429849 75429545 7596 WORK(KCLBT): 7597 7598< 1> 4 7599 Output from Z_BLKFO_FOR_CISPACE 7600 ================================ 7601 7602 Generation of blocks and batches for: 7603 Space of state: 1 7604 Symmetry of state: 1 7605 7606 NOCSF = 1 7607 ZTEST: IATP, IBTP = 1 2 7608 Number of blocks 4 7609 Number of batches 1 7610 Number of blocks per batch: 7611 7612< 1> 4 7613 Output from Z_BLKFO_FOR_CISPACE 7614 ================================ 7615 7616 Generation of blocks and batches for: 7617 Space of state: 1 7618 Symmetry of state: 1 7619 7620 NOCSF = 1 7621 ZTEST: IATP, IBTP = 1 2 7622 Number of blocks 4 7623 Number of batches 1 7624 Number of blocks per batch: 7625 7626< 1> 4 7627 KCLBT, KSLBT(b) == 4 4 7628 WORK(KCLBT): 7629 7630< 1> 4 7631 ================= 7632 RASSG3 speaking: 7633 ================= 7634 RASSG3: NBATS = 1 7635 ITASK = SIGMA 7636 Output from SBLOCK 7637 ================== 7638 IPERTOP = 0 7639 SBLOCK : ISSPC,ICSPC 1 1 7640 LUC in SBLOCK 0 7641 I12 in SBLOCK = 2 7642 Ecore = -219.12040076238299 7643 NBLOCK = 4 7644 ITASK = SIGMA 7645 In SBLOCK after SBLOCKS, IDC = 2 7646 Information from RFTTS 7647 ======================= 7648 Input vector 7649 Batch of blocks 7650 ================= 7651 7652 Number of blocks in batch 4 7653 Iasm iatp ibtp : 1 1 1 7654 ============================ 76550 1 0.9920757367820882E+02 7656 Iasm iatp ibtp : 4 1 1 7657 ============================ 76580 1 -0.1949958977269591E+03 -0.3475907398600961E+02 76590 2 -0.3475907398600961E+02 0.7566404150693494E+01 7660 Information from RFTTS 7661 ======================= 7662 Output vector 7663 Batch of blocks 7664 ================= 7665 7666 Number of blocks in batch 4 7667 Iasm iatp ibtp : 1 1 1 7668 ============================ 76690 1 0.9920757E+02 7670 Iasm iatp ibtp : 4 1 1 7671 ============================ 76720 1 -.1949959E+03 76730 2 -.3475907E+02 0.7566404E+01 7674 7675 ======================= 7676 Information from SCDTTS 7677 ======================= 7678 Input vector 7679 Batch of blocks 7680 ================= 7681 7682 Number of blocks in batch 4 7683 Iasm iatp ibtp : 1 1 1 7684 ============================ 76850 1 0.9920757E+02 7686 Iasm iatp ibtp : 4 1 1 7687 ============================ 76880 1 -.1949959E+03 76890 2 -.3475907E+02 0.7566404E+01 7690 Output vector 7691 Batch of blocks 7692 ================= 7693 7694 Number of blocks in batch 4 7695 Iasm iatp ibtp : 1 1 1 7696 ============================ 76970 1 0.9920757E+02 7698 Iasm iatp ibtp : 4 1 1 7699 ============================ 77000 1 -.1949959E+03 77010 2 -.4915675E+02 0.7566404E+01 7702 Leaving SBLOCK 7703 7704 global array: CONVC2[1:4,1:1], handle: -985 7705 7706 1 7707 ----------- 7708 1 99.20757 7709 2 -194.99590 7710 3 -49.15675 7711 4 7.56640 7712 7713 global array: CONVC2[1:4,1:1], handle: -985 7714 7715 1 7716 ----------- 7717 1 99.20757 7718 2 -194.99590 7719 3 -49.15675 7720 4 7.56640 7721 7722 global array: CONVC1[1:4,1:1], handle: -986 7723 7724 1 7725 ----------- 7726 1 -0.44217 7727 2 0.86911 7728 3 0.21909 7729 4 -0.03372 7730 Final S-vector 7731 Leaving RASSG3 7732 NSVAR elements of output vector from RASSG3 77330 1 0.9920757367820882E+02 -0.1949958977269590E+03 -0.4915675384654463E+02 0.7566404150693494E+01 7734 7735 Output vector from MV7 7736 ===================== 7737 7738 global array: CONVC1[1:4,1:1], handle: -986 7739 7740 1 7741 ----------- 7742 1 0.58482 7743 2 0.46241 7744 3 -0.66356 7745 4 -0.06209 7746 7747 Information from MV7: 7748 ====================== 7749 7750 Task is SIGMA 7751 Input vector to MV7 7752 =================== 7753 MV7TEST: IATP, IBTP = 1 2 7754 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 7755 ICSM, ISSM = 1 1 7756 KCLBT, KSLBT(a) == 75429849 75429545 7757 WORK(KCLBT): 7758 7759< 1> 4 7760 Output from Z_BLKFO_FOR_CISPACE 7761 ================================ 7762 7763 Generation of blocks and batches for: 7764 Space of state: 1 7765 Symmetry of state: 1 7766 7767 NOCSF = 1 7768 ZTEST: IATP, IBTP = 1 2 7769 Number of blocks 4 7770 Number of batches 1 7771 Number of blocks per batch: 7772 7773< 1> 4 7774 Output from Z_BLKFO_FOR_CISPACE 7775 ================================ 7776 7777 Generation of blocks and batches for: 7778 Space of state: 1 7779 Symmetry of state: 1 7780 7781 NOCSF = 1 7782 ZTEST: IATP, IBTP = 1 2 7783 Number of blocks 4 7784 Number of batches 1 7785 Number of blocks per batch: 7786 7787< 1> 4 7788 KCLBT, KSLBT(b) == 4 4 7789 WORK(KCLBT): 7790 7791< 1> 4 7792 ================= 7793 RASSG3 speaking: 7794 ================= 7795 RASSG3: NBATS = 1 7796 ITASK = SIGMA 7797 Output from SBLOCK 7798 ================== 7799 IPERTOP = 0 7800 SBLOCK : ISSPC,ICSPC 1 1 7801 LUC in SBLOCK 0 7802 I12 in SBLOCK = 2 7803 Ecore = -219.12040076238299 7804 NBLOCK = 4 7805 ITASK = SIGMA 7806 In SBLOCK after SBLOCKS, IDC = 2 7807 Information from RFTTS 7808 ======================= 7809 Input vector 7810 Batch of blocks 7811 ================= 7812 7813 Number of blocks in batch 4 7814 Iasm iatp ibtp : 1 1 1 7815 ============================ 78160 1 -0.1309895742533784E+03 7817 Iasm iatp ibtp : 4 1 1 7818 ============================ 78190 1 -0.1035346342173170E+03 0.1050169084863424E+03 78200 2 0.1050169084863424E+03 0.1412572039952631E+02 7821 Information from RFTTS 7822 ======================= 7823 Output vector 7824 Batch of blocks 7825 ================= 7826 7827 Number of blocks in batch 4 7828 Iasm iatp ibtp : 1 1 1 7829 ============================ 78300 1 -.1309896E+03 7831 Iasm iatp ibtp : 4 1 1 7832 ============================ 78330 1 -.1035346E+03 78340 2 0.1050169E+03 0.1412572E+02 7835 7836 ======================= 7837 Information from SCDTTS 7838 ======================= 7839 Input vector 7840 Batch of blocks 7841 ================= 7842 7843 Number of blocks in batch 4 7844 Iasm iatp ibtp : 1 1 1 7845 ============================ 78460 1 -.1309896E+03 7847 Iasm iatp ibtp : 4 1 1 7848 ============================ 78490 1 -.1035346E+03 78500 2 0.1050169E+03 0.1412572E+02 7851 Output vector 7852 Batch of blocks 7853 ================= 7854 7855 Number of blocks in batch 4 7856 Iasm iatp ibtp : 1 1 1 7857 ============================ 78580 1 -.1309896E+03 7859 Iasm iatp ibtp : 4 1 1 7860 ============================ 78610 1 -.1035346E+03 78620 2 0.1485163E+03 0.1412572E+02 7863 Leaving SBLOCK 7864 7865 global array: CONVC2[1:4,1:1], handle: -985 7866 7867 1 7868 ----------- 7869 1 -130.98957 7870 2 -103.53463 7871 3 148.51634 7872 4 14.12572 7873 7874 global array: CONVC2[1:4,1:1], handle: -985 7875 7876 1 7877 ----------- 7878 1 -130.98957 7879 2 -103.53463 7880 3 148.51634 7881 4 14.12572 7882 7883 global array: CONVC1[1:4,1:1], handle: -986 7884 7885 1 7886 ----------- 7887 1 0.58482 7888 2 0.46241 7889 3 -0.66356 7890 4 -0.06209 7891 Final S-vector 7892 Leaving RASSG3 7893 NSVAR elements of output vector from RASSG3 78940 1 -0.1309895742533784E+03 -0.1035346342173170E+03 0.1485163362598797E+03 0.1412572039952631E+02 7895 7896 Output vector from MV7 7897 ===================== 7898 7899 global array: CONVC1[1:4,1:1], handle: -986 7900 7901 1 7902 ----------- 7903 1 -0.27589 7904 2 -0.11629 7905 3 -0.23773 7906 4 -0.92404 7907 7908 Information from MV7: 7909 ====================== 7910 7911 Task is SIGMA 7912 Input vector to MV7 7913 =================== 7914 MV7TEST: IATP, IBTP = 1 2 7915 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 7916 ICSM, ISSM = 1 1 7917 KCLBT, KSLBT(a) == 75429849 75429545 7918 WORK(KCLBT): 7919 7920< 1> 4 7921 Output from Z_BLKFO_FOR_CISPACE 7922 ================================ 7923 7924 Generation of blocks and batches for: 7925 Space of state: 1 7926 Symmetry of state: 1 7927 7928 NOCSF = 1 7929 ZTEST: IATP, IBTP = 1 2 7930 Number of blocks 4 7931 Number of batches 1 7932 Number of blocks per batch: 7933 7934< 1> 4 7935 Output from Z_BLKFO_FOR_CISPACE 7936 ================================ 7937 7938 Generation of blocks and batches for: 7939 Space of state: 1 7940 Symmetry of state: 1 7941 7942 NOCSF = 1 7943 ZTEST: IATP, IBTP = 1 2 7944 Number of blocks 4 7945 Number of batches 1 7946 Number of blocks per batch: 7947 7948< 1> 4 7949 KCLBT, KSLBT(b) == 4 4 7950 WORK(KCLBT): 7951 7952< 1> 4 7953 ================= 7954 RASSG3 speaking: 7955 ================= 7956 RASSG3: NBATS = 1 7957 ITASK = SIGMA 7958 Output from SBLOCK 7959 ================== 7960 IPERTOP = 0 7961 SBLOCK : ISSPC,ICSPC 1 1 7962 LUC in SBLOCK 0 7963 I12 in SBLOCK = 2 7964 Ecore = -219.12040076238299 7965 NBLOCK = 4 7966 ITASK = SIGMA 7967 In SBLOCK after SBLOCKS, IDC = 2 7968 Information from RFTTS 7969 ======================= 7970 Input vector 7971 Batch of blocks 7972 ================= 7973 7974 Number of blocks in batch 4 7975 Iasm iatp ibtp : 1 1 1 7976 ============================ 79770 1 0.6159221836496616E+02 7978 Iasm iatp ibtp : 4 1 1 7979 ============================ 79800 1 0.2590807943108969E+02 0.3768754464631502E+02 79810 2 0.3768754464631502E+02 0.2063747160969109E+03 7982 Information from RFTTS 7983 ======================= 7984 Output vector 7985 Batch of blocks 7986 ================= 7987 7988 Number of blocks in batch 4 7989 Iasm iatp ibtp : 1 1 1 7990 ============================ 79910 1 0.6159222E+02 7992 Iasm iatp ibtp : 4 1 1 7993 ============================ 79940 1 0.2590808E+02 79950 2 0.3768754E+02 0.2063747E+03 7996 7997 ======================= 7998 Information from SCDTTS 7999 ======================= 8000 Input vector 8001 Batch of blocks 8002 ================= 8003 8004 Number of blocks in batch 4 8005 Iasm iatp ibtp : 1 1 1 8006 ============================ 80070 1 0.6159222E+02 8008 Iasm iatp ibtp : 4 1 1 8009 ============================ 80100 1 0.2590808E+02 80110 2 0.3768754E+02 0.2063747E+03 8012 Output vector 8013 Batch of blocks 8014 ================= 8015 8016 Number of blocks in batch 4 8017 Iasm iatp ibtp : 1 1 1 8018 ============================ 80190 1 0.6159222E+02 8020 Iasm iatp ibtp : 4 1 1 8021 ============================ 80220 1 0.2590808E+02 80230 2 0.5329824E+02 0.2063747E+03 8024 Leaving SBLOCK 8025 8026 global array: CONVC2[1:4,1:1], handle: -985 8027 8028 1 8029 ----------- 8030 1 61.59222 8031 2 25.90808 8032 3 53.29824 8033 4 206.37472 8034 8035 global array: CONVC2[1:4,1:1], handle: -985 8036 8037 1 8038 ----------- 8039 1 61.59222 8040 2 25.90808 8041 3 53.29824 8042 4 206.37472 8043 8044 global array: CONVC1[1:4,1:1], handle: -986 8045 8046 1 8047 ----------- 8048 1 -0.27589 8049 2 -0.11629 8050 3 -0.23773 8051 4 -0.92404 8052 Final S-vector 8053 Leaving RASSG3 8054 NSVAR elements of output vector from RASSG3 80550 1 0.6159221836496615E+02 0.2590807943108969E+02 0.5329823677136023E+02 0.2063747160969109E+03 8056 8057 Output vector from MV7 8058 ===================== 8059 8060 global array: CONVC1[1:4,1:1], handle: -986 8061 8062 1 8063 ----------- 8064 1 0.62157 8065 2 0.13158 8066 3 0.67467 8067 4 -0.37571 8068 8069 Information from MV7: 8070 ====================== 8071 8072 Task is SIGMA 8073 Input vector to MV7 8074 =================== 8075 MV7TEST: IATP, IBTP = 1 2 8076 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 8077 ICSM, ISSM = 1 1 8078 KCLBT, KSLBT(a) == 75429849 75429545 8079 WORK(KCLBT): 8080 8081< 1> 4 8082 Output from Z_BLKFO_FOR_CISPACE 8083 ================================ 8084 8085 Generation of blocks and batches for: 8086 Space of state: 1 8087 Symmetry of state: 1 8088 8089 NOCSF = 1 8090 ZTEST: IATP, IBTP = 1 2 8091 Number of blocks 4 8092 Number of batches 1 8093 Number of blocks per batch: 8094 8095< 1> 4 8096 Output from Z_BLKFO_FOR_CISPACE 8097 ================================ 8098 8099 Generation of blocks and batches for: 8100 Space of state: 1 8101 Symmetry of state: 1 8102 8103 NOCSF = 1 8104 ZTEST: IATP, IBTP = 1 2 8105 Number of blocks 4 8106 Number of batches 1 8107 Number of blocks per batch: 8108 8109< 1> 4 8110 KCLBT, KSLBT(b) == 4 4 8111 WORK(KCLBT): 8112 8113< 1> 4 8114 ================= 8115 RASSG3 speaking: 8116 ================= 8117 RASSG3: NBATS = 1 8118 ITASK = SIGMA 8119 Output from SBLOCK 8120 ================== 8121 IPERTOP = 0 8122 SBLOCK : ISSPC,ICSPC 1 1 8123 LUC in SBLOCK 0 8124 I12 in SBLOCK = 2 8125 Ecore = -219.12040076238299 8126 NBLOCK = 4 8127 ITASK = SIGMA 8128 In SBLOCK after SBLOCKS, IDC = 2 8129 Information from RFTTS 8130 ======================= 8131 Input vector 8132 Batch of blocks 8133 ================= 8134 8135 Number of blocks in batch 4 8136 Iasm iatp ibtp : 1 1 1 8137 ============================ 81380 1 -0.1390429182265279E+03 8139 Iasm iatp ibtp : 4 1 1 8140 ============================ 81410 1 -0.2949080347755193E+02 -0.1065746818035438E+03 81420 2 -0.1065746818035438E+03 0.8387806174657707E+02 8143 Information from RFTTS 8144 ======================= 8145 Output vector 8146 Batch of blocks 8147 ================= 8148 8149 Number of blocks in batch 4 8150 Iasm iatp ibtp : 1 1 1 8151 ============================ 81520 1 -.1390429E+03 8153 Iasm iatp ibtp : 4 1 1 8154 ============================ 81550 1 -.2949080E+02 81560 2 -.1065747E+03 0.8387806E+02 8157 8158 ======================= 8159 Information from SCDTTS 8160 ======================= 8161 Input vector 8162 Batch of blocks 8163 ================= 8164 8165 Number of blocks in batch 4 8166 Iasm iatp ibtp : 1 1 1 8167 ============================ 81680 1 -.1390429E+03 8169 Iasm iatp ibtp : 4 1 1 8170 ============================ 81710 1 -.2949080E+02 81720 2 -.1065747E+03 0.8387806E+02 8173 Output vector 8174 Batch of blocks 8175 ================= 8176 8177 Number of blocks in batch 4 8178 Iasm iatp ibtp : 1 1 1 8179 ============================ 81800 1 -.1390429E+03 8181 Iasm iatp ibtp : 4 1 1 8182 ============================ 81830 1 -.2949080E+02 81840 2 -.1507194E+03 0.8387806E+02 8185 Leaving SBLOCK 8186 8187 global array: CONVC2[1:4,1:1], handle: -985 8188 8189 1 8190 ----------- 8191 1 -139.04292 8192 2 -29.49080 8193 3 -150.71936 8194 4 83.87806 8195 8196 global array: CONVC2[1:4,1:1], handle: -985 8197 8198 1 8199 ----------- 8200 1 -139.04292 8201 2 -29.49080 8202 3 -150.71936 8203 4 83.87806 8204 8205 global array: CONVC1[1:4,1:1], handle: -986 8206 8207 1 8208 ----------- 8209 1 0.62157 8210 2 0.13158 8211 3 0.67467 8212 4 -0.37571 8213 Final S-vector 8214 Leaving RASSG3 8215 NSVAR elements of output vector from RASSG3 82160 1 -0.1390429182265279E+03 -0.2949080347755192E+02 -0.1507193604121688E+03 0.8387806174657707E+02 8217 8218 Output vector from MV7 8219 ===================== 8220 >>> CI-OPT Iter Root E g-norm g-red 4 1-0.224364E+03 0.893E-13 0.764E+09 8221 Output from Z_BLKFO_FOR_CISPACE 8222 ================================ 8223 8224 Generation of blocks and batches for: 8225 Space of state: 1 8226 Symmetry of state: 1 8227 8228 NOCSF = 1 8229 ZTEST: IATP, IBTP = 1 2 8230 Number of blocks per batch: 8231 8232< 1> 4 8233 Output from Z_BLKFO_FOR_CISPACE 8234 ================================ 8235 8236 Generation of blocks and batches for: 8237 Space of state: 1 8238 Symmetry of state: 1 8239 8240 NOCSF = 1 8241 ZTEST: IATP, IBTP = 1 2 8242 Number of blocks per batch: 8243 8244< 1> 4 8245 Energy from density -224.36394481076101 8246 Energy and residual from CI : -224.36394481076098 8.9291236618549037E-014 8247 Energy from density matrices -224.36394481076101 8248 Norm of updated kappa step = 4.3581860259687821E-005 8249 Energy for rotated orbitals -224.36394481573032 8250 8251 ---------------------------------- 8252 Output from outer iteration 11 8253 ---------------------------------- 8254 8255 8256 NDET_MAX, NDET = 4 4 8257 Number of STRING determinants/combinations 4 8258 Output from Z_BLKFO_FOR_CISPACE 8259 ================================ 8260 8261 Generation of blocks and batches for: 8262 Space of state: 1 8263 Symmetry of state: 1 8264 8265 NOCSF = 1 8266 ZTEST: IATP, IBTP = 1 2 8267 Number of blocks per batch: 8268 8269< 1> 4 8270 Output from Z_BLKFO_FOR_CISPACE 8271 ================================ 8272 8273 Generation of blocks and batches for: 8274 Space of state: 1 8275 Symmetry of state: 1 8276 8277 NOCSF = 1 8278 ZTEST: IATP, IBTP = 1 2 8279 Number of blocks per batch: 8280 8281< 1> 4 8282 Number of blocks 4 8283 Number of batches 1 8284 8285 global array: CONVC1[1:4,1:1], handle: -986 8286 8287 1 8288 ----------- 8289 1 -0.44226 8290 2 0.86903 8291 3 0.21921 8292 4 -0.03367 8293 8294 8295 *** information from ci diagonalization *** 8296 MINDV4 in action 8297 Convergence threshold for residual = 9.9999999999999995E-007 8298 8299 Information from MV7: 8300 ====================== 8301 8302 Task is SIGMA 8303 Input vector to MV7 8304 =================== 8305 MV7TEST: IATP, IBTP = 1 2 8306 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 8307 ICSM, ISSM = 1 1 8308 KCLBT, KSLBT(a) == 75429849 75429545 8309 WORK(KCLBT): 8310 8311< 1> 4 8312 Output from Z_BLKFO_FOR_CISPACE 8313 ================================ 8314 8315 Generation of blocks and batches for: 8316 Space of state: 1 8317 Symmetry of state: 1 8318 8319 NOCSF = 1 8320 ZTEST: IATP, IBTP = 1 2 8321 Number of blocks 4 8322 Number of batches 1 8323 Number of blocks per batch: 8324 8325< 1> 4 8326 Output from Z_BLKFO_FOR_CISPACE 8327 ================================ 8328 8329 Generation of blocks and batches for: 8330 Space of state: 1 8331 Symmetry of state: 1 8332 8333 NOCSF = 1 8334 ZTEST: IATP, IBTP = 1 2 8335 Number of blocks 4 8336 Number of batches 1 8337 Number of blocks per batch: 8338 8339< 1> 4 8340 KCLBT, KSLBT(b) == 4 4 8341 WORK(KCLBT): 8342 8343< 1> 4 8344 ================= 8345 RASSG3 speaking: 8346 ================= 8347 RASSG3: NBATS = 1 8348 ITASK = SIGMA 8349 Output from SBLOCK 8350 ================== 8351 IPERTOP = 0 8352 SBLOCK : ISSPC,ICSPC 1 1 8353 LUC in SBLOCK 0 8354 I12 in SBLOCK = 2 8355 Ecore = -219.12036098376865 8356 NBLOCK = 4 8357 ITASK = SIGMA 8358 In SBLOCK after SBLOCKS, IDC = 2 8359 Information from RFTTS 8360 ======================= 8361 Input vector 8362 Batch of blocks 8363 ================= 8364 8365 Number of blocks in batch 4 8366 Iasm iatp ibtp : 1 1 1 8367 ============================ 83680 1 0.9922730851328802E+02 8369 Iasm iatp ibtp : 4 1 1 8370 ============================ 83710 1 -0.1949799506774217E+03 -0.3477703886996194E+02 83720 2 -0.3477703886996194E+02 0.7553472525286068E+01 8373 Information from RFTTS 8374 ======================= 8375 Output vector 8376 Batch of blocks 8377 ================= 8378 8379 Number of blocks in batch 4 8380 Iasm iatp ibtp : 1 1 1 8381 ============================ 83820 1 0.9922731E+02 8383 Iasm iatp ibtp : 4 1 1 8384 ============================ 83850 1 -.1949800E+03 83860 2 -.3477704E+02 0.7553473E+01 8387 8388 ======================= 8389 Information from SCDTTS 8390 ======================= 8391 Input vector 8392 Batch of blocks 8393 ================= 8394 8395 Number of blocks in batch 4 8396 Iasm iatp ibtp : 1 1 1 8397 ============================ 83980 1 0.9922731E+02 8399 Iasm iatp ibtp : 4 1 1 8400 ============================ 84010 1 -.1949800E+03 84020 2 -.3477704E+02 0.7553473E+01 8403 Output vector 8404 Batch of blocks 8405 ================= 8406 8407 Number of blocks in batch 4 8408 Iasm iatp ibtp : 1 1 1 8409 ============================ 84100 1 0.9922731E+02 8411 Iasm iatp ibtp : 4 1 1 8412 ============================ 84130 1 -.1949800E+03 84140 2 -.4918216E+02 0.7553473E+01 8415 Leaving SBLOCK 8416 8417 global array: CONVC2[1:4,1:1], handle: -985 8418 8419 1 8420 ----------- 8421 1 99.22731 8422 2 -194.97995 8423 3 -49.18216 8424 4 7.55347 8425 8426 global array: CONVC2[1:4,1:1], handle: -985 8427 8428 1 8429 ----------- 8430 1 99.22731 8431 2 -194.97995 8432 3 -49.18216 8433 4 7.55347 8434 8435 global array: CONVC1[1:4,1:1], handle: -986 8436 8437 1 8438 ----------- 8439 1 -0.44226 8440 2 0.86903 8441 3 0.21921 8442 4 -0.03367 8443 Final S-vector 8444 Leaving RASSG3 8445 NSVAR elements of output vector from RASSG3 84460 1 0.9922730851328802E+02 -0.1949799506774217E+03 -0.4918216002907648E+02 0.7553472525286067E+01 8447 8448 Output vector from MV7 8449 ===================== 8450 8451 global array: CONVC1[1:4,1:1], handle: -986 8452 8453 1 8454 ----------- 8455 1 0.58486 8456 2 0.46257 8457 3 -0.66341 8458 4 -0.06213 8459 8460 Information from MV7: 8461 ====================== 8462 8463 Task is SIGMA 8464 Input vector to MV7 8465 =================== 8466 MV7TEST: IATP, IBTP = 1 2 8467 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 8468 ICSM, ISSM = 1 1 8469 KCLBT, KSLBT(a) == 75429849 75429545 8470 WORK(KCLBT): 8471 8472< 1> 4 8473 Output from Z_BLKFO_FOR_CISPACE 8474 ================================ 8475 8476 Generation of blocks and batches for: 8477 Space of state: 1 8478 Symmetry of state: 1 8479 8480 NOCSF = 1 8481 ZTEST: IATP, IBTP = 1 2 8482 Number of blocks 4 8483 Number of batches 1 8484 Number of blocks per batch: 8485 8486< 1> 4 8487 Output from Z_BLKFO_FOR_CISPACE 8488 ================================ 8489 8490 Generation of blocks and batches for: 8491 Space of state: 1 8492 Symmetry of state: 1 8493 8494 NOCSF = 1 8495 ZTEST: IATP, IBTP = 1 2 8496 Number of blocks 4 8497 Number of batches 1 8498 Number of blocks per batch: 8499 8500< 1> 4 8501 KCLBT, KSLBT(b) == 4 4 8502 WORK(KCLBT): 8503 8504< 1> 4 8505 ================= 8506 RASSG3 speaking: 8507 ================= 8508 RASSG3: NBATS = 1 8509 ITASK = SIGMA 8510 Output from SBLOCK 8511 ================== 8512 IPERTOP = 0 8513 SBLOCK : ISSPC,ICSPC 1 1 8514 LUC in SBLOCK 0 8515 I12 in SBLOCK = 2 8516 Ecore = -219.12036098376865 8517 NBLOCK = 4 8518 ITASK = SIGMA 8519 In SBLOCK after SBLOCKS, IDC = 2 8520 Information from RFTTS 8521 ======================= 8522 Input vector 8523 Batch of blocks 8524 ================= 8525 8526 Number of blocks in batch 4 8527 Iasm iatp ibtp : 1 1 1 8528 ============================ 85290 1 -0.1309968068074805E+03 8530 Iasm iatp ibtp : 4 1 1 8531 ============================ 85320 1 -0.1035718024021147E+03 0.1049935783910673E+03 85330 2 0.1049935783910673E+03 0.1413316350589511E+02 8534 Information from RFTTS 8535 ======================= 8536 Output vector 8537 Batch of blocks 8538 ================= 8539 8540 Number of blocks in batch 4 8541 Iasm iatp ibtp : 1 1 1 8542 ============================ 85430 1 -.1309968E+03 8544 Iasm iatp ibtp : 4 1 1 8545 ============================ 85460 1 -.1035718E+03 85470 2 0.1049936E+03 0.1413316E+02 8548 8549 ======================= 8550 Information from SCDTTS 8551 ======================= 8552 Input vector 8553 Batch of blocks 8554 ================= 8555 8556 Number of blocks in batch 4 8557 Iasm iatp ibtp : 1 1 1 8558 ============================ 85590 1 -.1309968E+03 8560 Iasm iatp ibtp : 4 1 1 8561 ============================ 85620 1 -.1035718E+03 85630 2 0.1049936E+03 0.1413316E+02 8564 Output vector 8565 Batch of blocks 8566 ================= 8567 8568 Number of blocks in batch 4 8569 Iasm iatp ibtp : 1 1 1 8570 ============================ 85710 1 -.1309968E+03 8572 Iasm iatp ibtp : 4 1 1 8573 ============================ 85740 1 -.1035718E+03 85750 2 0.1484833E+03 0.1413316E+02 8576 Leaving SBLOCK 8577 8578 global array: CONVC2[1:4,1:1], handle: -985 8579 8580 1 8581 ----------- 8582 1 -130.99681 8583 2 -103.57180 8584 3 148.48334 8585 4 14.13316 8586 8587 global array: CONVC2[1:4,1:1], handle: -985 8588 8589 1 8590 ----------- 8591 1 -130.99681 8592 2 -103.57180 8593 3 148.48334 8594 4 14.13316 8595 8596 global array: CONVC1[1:4,1:1], handle: -986 8597 8598 1 8599 ----------- 8600 1 0.58486 8601 2 0.46257 8602 3 -0.66341 8603 4 -0.06213 8604 Final S-vector 8605 Leaving RASSG3 8606 NSVAR elements of output vector from RASSG3 86070 1 -0.1309968068074805E+03 -0.1035718024021147E+03 0.1484833425227301E+03 0.1413316350589511E+02 8608 8609 Output vector from MV7 8610 ===================== 8611 8612 global array: CONVC1[1:4,1:1], handle: -986 8613 8614 1 8615 ----------- 8616 1 -0.27592 8617 2 -0.11624 8618 3 -0.23777 8619 4 -0.92403 8620 8621 Information from MV7: 8622 ====================== 8623 8624 Task is SIGMA 8625 Input vector to MV7 8626 =================== 8627 MV7TEST: IATP, IBTP = 1 2 8628 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 8629 ICSM, ISSM = 1 1 8630 KCLBT, KSLBT(a) == 75429849 75429545 8631 WORK(KCLBT): 8632 8633< 1> 4 8634 Output from Z_BLKFO_FOR_CISPACE 8635 ================================ 8636 8637 Generation of blocks and batches for: 8638 Space of state: 1 8639 Symmetry of state: 1 8640 8641 NOCSF = 1 8642 ZTEST: IATP, IBTP = 1 2 8643 Number of blocks 4 8644 Number of batches 1 8645 Number of blocks per batch: 8646 8647< 1> 4 8648 Output from Z_BLKFO_FOR_CISPACE 8649 ================================ 8650 8651 Generation of blocks and batches for: 8652 Space of state: 1 8653 Symmetry of state: 1 8654 8655 NOCSF = 1 8656 ZTEST: IATP, IBTP = 1 2 8657 Number of blocks 4 8658 Number of batches 1 8659 Number of blocks per batch: 8660 8661< 1> 4 8662 KCLBT, KSLBT(b) == 4 4 8663 WORK(KCLBT): 8664 8665< 1> 4 8666 ================= 8667 RASSG3 speaking: 8668 ================= 8669 RASSG3: NBATS = 1 8670 ITASK = SIGMA 8671 Output from SBLOCK 8672 ================== 8673 IPERTOP = 0 8674 SBLOCK : ISSPC,ICSPC 1 1 8675 LUC in SBLOCK 0 8676 I12 in SBLOCK = 2 8677 Ecore = -219.12036098376865 8678 NBLOCK = 4 8679 ITASK = SIGMA 8680 In SBLOCK after SBLOCKS, IDC = 2 8681 Information from RFTTS 8682 ======================= 8683 Input vector 8684 Batch of blocks 8685 ================= 8686 8687 Number of blocks in batch 4 8688 Iasm iatp ibtp : 1 1 1 8689 ============================ 86900 1 0.6159882812071482E+02 8691 Iasm iatp ibtp : 4 1 1 8692 ============================ 86930 1 0.2589671302381347E+02 0.3769403197420704E+02 86940 2 0.3769403197420704E+02 0.2063718142356155E+03 8695 Information from RFTTS 8696 ======================= 8697 Output vector 8698 Batch of blocks 8699 ================= 8700 8701 Number of blocks in batch 4 8702 Iasm iatp ibtp : 1 1 1 8703 ============================ 87040 1 0.6159883E+02 8705 Iasm iatp ibtp : 4 1 1 8706 ============================ 87070 1 0.2589671E+02 87080 2 0.3769403E+02 0.2063718E+03 8709 8710 ======================= 8711 Information from SCDTTS 8712 ======================= 8713 Input vector 8714 Batch of blocks 8715 ================= 8716 8717 Number of blocks in batch 4 8718 Iasm iatp ibtp : 1 1 1 8719 ============================ 87200 1 0.6159883E+02 8721 Iasm iatp ibtp : 4 1 1 8722 ============================ 87230 1 0.2589671E+02 87240 2 0.3769403E+02 0.2063718E+03 8725 Output vector 8726 Batch of blocks 8727 ================= 8728 8729 Number of blocks in batch 4 8730 Iasm iatp ibtp : 1 1 1 8731 ============================ 87320 1 0.6159883E+02 8733 Iasm iatp ibtp : 4 1 1 8734 ============================ 87350 1 0.2589671E+02 87360 2 0.5330741E+02 0.2063718E+03 8737 Leaving SBLOCK 8738 8739 global array: CONVC2[1:4,1:1], handle: -985 8740 8741 1 8742 ----------- 8743 1 61.59883 8744 2 25.89671 8745 3 53.30741 8746 4 206.37181 8747 8748 global array: CONVC2[1:4,1:1], handle: -985 8749 8750 1 8751 ----------- 8752 1 61.59883 8753 2 25.89671 8754 3 53.30741 8755 4 206.37181 8756 8757 global array: CONVC1[1:4,1:1], handle: -986 8758 8759 1 8760 ----------- 8761 1 -0.27592 8762 2 -0.11624 8763 3 -0.23777 8764 4 -0.92403 8765 Final S-vector 8766 Leaving RASSG3 8767 NSVAR elements of output vector from RASSG3 87680 1 0.6159882812071482E+02 0.2589671302381347E+02 0.5330741123844869E+02 0.2063718142356155E+03 8769 8770 Output vector from MV7 8771 ===================== 8772 8773 global array: CONVC1[1:4,1:1], handle: -986 8774 8775 1 8776 ----------- 8777 1 0.62146 8778 2 0.13151 8779 3 0.67476 8780 4 -0.37574 8781 8782 Information from MV7: 8783 ====================== 8784 8785 Task is SIGMA 8786 Input vector to MV7 8787 =================== 8788 MV7TEST: IATP, IBTP = 1 2 8789 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 8790 ICSM, ISSM = 1 1 8791 KCLBT, KSLBT(a) == 75429849 75429545 8792 WORK(KCLBT): 8793 8794< 1> 4 8795 Output from Z_BLKFO_FOR_CISPACE 8796 ================================ 8797 8798 Generation of blocks and batches for: 8799 Space of state: 1 8800 Symmetry of state: 1 8801 8802 NOCSF = 1 8803 ZTEST: IATP, IBTP = 1 2 8804 Number of blocks 4 8805 Number of batches 1 8806 Number of blocks per batch: 8807 8808< 1> 4 8809 Output from Z_BLKFO_FOR_CISPACE 8810 ================================ 8811 8812 Generation of blocks and batches for: 8813 Space of state: 1 8814 Symmetry of state: 1 8815 8816 NOCSF = 1 8817 ZTEST: IATP, IBTP = 1 2 8818 Number of blocks 4 8819 Number of batches 1 8820 Number of blocks per batch: 8821 8822< 1> 4 8823 KCLBT, KSLBT(b) == 4 4 8824 WORK(KCLBT): 8825 8826< 1> 4 8827 ================= 8828 RASSG3 speaking: 8829 ================= 8830 RASSG3: NBATS = 1 8831 ITASK = SIGMA 8832 Output from SBLOCK 8833 ================== 8834 IPERTOP = 0 8835 SBLOCK : ISSPC,ICSPC 1 1 8836 LUC in SBLOCK 0 8837 I12 in SBLOCK = 2 8838 Ecore = -219.12036098376865 8839 NBLOCK = 4 8840 ITASK = SIGMA 8841 In SBLOCK after SBLOCKS, IDC = 2 8842 Information from RFTTS 8843 ======================= 8844 Input vector 8845 Batch of blocks 8846 ================= 8847 8848 Number of blocks in batch 4 8849 Iasm iatp ibtp : 1 1 1 8850 ============================ 88510 1 -0.1390191349540812E+03 8852 Iasm iatp ibtp : 4 1 1 8853 ============================ 88540 1 -0.2947554479135263E+02 -0.1065894828892620E+03 88550 2 -0.1065894828892620E+03 0.8388503626561304E+02 8856 Information from RFTTS 8857 ======================= 8858 Output vector 8859 Batch of blocks 8860 ================= 8861 8862 Number of blocks in batch 4 8863 Iasm iatp ibtp : 1 1 1 8864 ============================ 88650 1 -.1390191E+03 8866 Iasm iatp ibtp : 4 1 1 8867 ============================ 88680 1 -.2947554E+02 88690 2 -.1065895E+03 0.8388504E+02 8870 8871 ======================= 8872 Information from SCDTTS 8873 ======================= 8874 Input vector 8875 Batch of blocks 8876 ================= 8877 8878 Number of blocks in batch 4 8879 Iasm iatp ibtp : 1 1 1 8880 ============================ 88810 1 -.1390191E+03 8882 Iasm iatp ibtp : 4 1 1 8883 ============================ 88840 1 -.2947554E+02 88850 2 -.1065895E+03 0.8388504E+02 8886 Output vector 8887 Batch of blocks 8888 ================= 8889 8890 Number of blocks in batch 4 8891 Iasm iatp ibtp : 1 1 1 8892 ============================ 88930 1 -.1390191E+03 8894 Iasm iatp ibtp : 4 1 1 8895 ============================ 88960 1 -.2947554E+02 88970 2 -.1507403E+03 0.8388504E+02 8898 Leaving SBLOCK 8899 8900 global array: CONVC2[1:4,1:1], handle: -985 8901 8902 1 8903 ----------- 8904 1 -139.01913 8905 2 -29.47554 8906 3 -150.74029 8907 4 83.88504 8908 8909 global array: CONVC2[1:4,1:1], handle: -985 8910 8911 1 8912 ----------- 8913 1 -139.01913 8914 2 -29.47554 8915 3 -150.74029 8916 4 83.88504 8917 8918 global array: CONVC1[1:4,1:1], handle: -986 8919 8920 1 8921 ----------- 8922 1 0.62146 8923 2 0.13151 8924 3 0.67476 8925 4 -0.37574 8926 Final S-vector 8927 Leaving RASSG3 8928 NSVAR elements of output vector from RASSG3 89290 1 -0.1390191349540812E+03 -0.2947554479135263E+02 -0.1507402923083292E+03 0.8388503626561304E+02 8930 8931 Output vector from MV7 8932 ===================== 8933 >>> CI-OPT Iter Root E g-norm g-red 4 1-0.224364E+03 0.110E-12 0.271E+09 8934 Output from Z_BLKFO_FOR_CISPACE 8935 ================================ 8936 8937 Generation of blocks and batches for: 8938 Space of state: 1 8939 Symmetry of state: 1 8940 8941 NOCSF = 1 8942 ZTEST: IATP, IBTP = 1 2 8943 Number of blocks per batch: 8944 8945< 1> 4 8946 Output from Z_BLKFO_FOR_CISPACE 8947 ================================ 8948 8949 Generation of blocks and batches for: 8950 Space of state: 1 8951 Symmetry of state: 1 8952 8953 NOCSF = 1 8954 ZTEST: IATP, IBTP = 1 2 8955 Number of blocks per batch: 8956 8957< 1> 4 8958 Energy from density -224.36394481790725 8959 Energy and residual from CI : -224.36394481790722 1.1044414761755205E-013 8960 MCSCF calculation has converged 8961 Convergence of MCSCF was obtained in 10 iterations 8962 Total number of inner iterations 10 8963 Final MO-AO transformation stored in MOAOIN, MOAO_ACT, MOAOUT 8964 8965 NDET_MAX, NDET = 4 4 8966 Number of STRING determinants/combinations 4 8967 Output from Z_BLKFO_FOR_CISPACE 8968 ================================ 8969 8970 Generation of blocks and batches for: 8971 Space of state: 1 8972 Symmetry of state: 1 8973 8974 NOCSF = 1 8975 ZTEST: IATP, IBTP = 1 2 8976 Number of blocks per batch: 8977 8978< 1> 4 8979 Output from Z_BLKFO_FOR_CISPACE 8980 ================================ 8981 8982 Generation of blocks and batches for: 8983 Space of state: 1 8984 Symmetry of state: 1 8985 8986 NOCSF = 1 8987 ZTEST: IATP, IBTP = 1 2 8988 Number of blocks per batch: 8989 8990< 1> 4 8991 Number of blocks 4 8992 Number of batches 1 8993 8994 global array: CONVC1[1:4,1:1], handle: -986 8995 8996 1 8997 ----------- 8998 1 -0.44230 8999 2 0.86900 9000 3 0.21926 9001 4 -0.03364 9002 9003 9004 *** information from ci diagonalization *** 9005 MINDV4 in action 9006 Convergence threshold for residual = 9.9999999999999995E-007 9007 9008 Information from MV7: 9009 ====================== 9010 9011 Task is SIGMA 9012 Input vector to MV7 9013 =================== 9014 MV7TEST: IATP, IBTP = 1 2 9015 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 9016 ICSM, ISSM = 1 1 9017 KCLBT, KSLBT(a) == 75429849 75429545 9018 WORK(KCLBT): 9019 9020< 1> 4 9021 Output from Z_BLKFO_FOR_CISPACE 9022 ================================ 9023 9024 Generation of blocks and batches for: 9025 Space of state: 1 9026 Symmetry of state: 1 9027 9028 NOCSF = 1 9029 ZTEST: IATP, IBTP = 1 2 9030 Number of blocks 4 9031 Number of batches 1 9032 Number of blocks per batch: 9033 9034< 1> 4 9035 Output from Z_BLKFO_FOR_CISPACE 9036 ================================ 9037 9038 Generation of blocks and batches for: 9039 Space of state: 1 9040 Symmetry of state: 1 9041 9042 NOCSF = 1 9043 ZTEST: IATP, IBTP = 1 2 9044 Number of blocks 4 9045 Number of batches 1 9046 Number of blocks per batch: 9047 9048< 1> 4 9049 KCLBT, KSLBT(b) == 4 4 9050 WORK(KCLBT): 9051 9052< 1> 4 9053 ================= 9054 RASSG3 speaking: 9055 ================= 9056 RASSG3: NBATS = 1 9057 ITASK = SIGMA 9058 Output from SBLOCK 9059 ================== 9060 IPERTOP = 0 9061 SBLOCK : ISSPC,ICSPC 1 1 9062 LUC in SBLOCK 0 9063 I12 in SBLOCK = 2 9064 Ecore = -219.12036098376865 9065 NBLOCK = 4 9066 ITASK = SIGMA 9067 In SBLOCK after SBLOCKS, IDC = 2 9068 Information from RFTTS 9069 ======================= 9070 Input vector 9071 Batch of blocks 9072 ================= 9073 9074 Number of blocks in batch 4 9075 Iasm iatp ibtp : 1 1 1 9076 ============================ 90770 1 0.9923594971176281E+02 9078 Iasm iatp ibtp : 4 1 1 9079 ============================ 90800 1 -0.1949729672284039E+03 -0.3478490069575235E+02 90810 2 -0.3478490069575235E+02 0.7547810038841642E+01 9082 Information from RFTTS 9083 ======================= 9084 Output vector 9085 Batch of blocks 9086 ================= 9087 9088 Number of blocks in batch 4 9089 Iasm iatp ibtp : 1 1 1 9090 ============================ 90910 1 0.9923595E+02 9092 Iasm iatp ibtp : 4 1 1 9093 ============================ 90940 1 -.1949730E+03 90950 2 -.3478490E+02 0.7547810E+01 9096 9097 ======================= 9098 Information from SCDTTS 9099 ======================= 9100 Input vector 9101 Batch of blocks 9102 ================= 9103 9104 Number of blocks in batch 4 9105 Iasm iatp ibtp : 1 1 1 9106 ============================ 91070 1 0.9923595E+02 9108 Iasm iatp ibtp : 4 1 1 9109 ============================ 91100 1 -.1949730E+03 91110 2 -.3478490E+02 0.7547810E+01 9112 Output vector 9113 Batch of blocks 9114 ================= 9115 9116 Number of blocks in batch 4 9117 Iasm iatp ibtp : 1 1 1 9118 ============================ 91190 1 0.9923595E+02 9120 Iasm iatp ibtp : 4 1 1 9121 ============================ 91220 1 -.1949730E+03 91230 2 -.4919328E+02 0.7547810E+01 9124 Leaving SBLOCK 9125 9126 global array: CONVC2[1:4,1:1], handle: -985 9127 9128 1 9129 ----------- 9130 1 99.23595 9131 2 -194.97297 9132 3 -49.19328 9133 4 7.54781 9134 9135 global array: CONVC2[1:4,1:1], handle: -985 9136 9137 1 9138 ----------- 9139 1 99.23595 9140 2 -194.97297 9141 3 -49.19328 9142 4 7.54781 9143 9144 global array: CONVC1[1:4,1:1], handle: -986 9145 9146 1 9147 ----------- 9148 1 -0.44230 9149 2 0.86900 9150 3 0.21926 9151 4 -0.03364 9152 Final S-vector 9153 Leaving RASSG3 9154 NSVAR elements of output vector from RASSG3 91550 1 0.9923594971176281E+02 -0.1949729672284039E+03 -0.4919327832973428E+02 0.7547810038841641E+01 9156 9157 Output vector from MV7 9158 ===================== 9159 >>> CI-OPT Iter Root E g-norm g-red 1 1-0.224364E+03 0.517E-13 0.100E+01 9160 Output from Z_BLKFO_FOR_CISPACE 9161 ================================ 9162 9163 Generation of blocks and batches for: 9164 Space of state: 1 9165 Symmetry of state: 1 9166 9167 NOCSF = 1 9168 ZTEST: IATP, IBTP = 1 2 9169 Number of blocks per batch: 9170 9171< 1> 4 9172 Output from Z_BLKFO_FOR_CISPACE 9173 ================================ 9174 9175 Generation of blocks and batches for: 9176 Space of state: 1 9177 Symmetry of state: 1 9178 9179 NOCSF = 1 9180 ZTEST: IATP, IBTP = 1 2 9181 Number of blocks per batch: 9182 9183< 1> 4 9184 9185 Natural occupation numbers for general symmetry 9186 ================================================= 9187 9188 Symmetry = 2 9189 =================== 91900 1 0.1992912890877124E+01 0.3983439300398315E+00 0.0000000000000000E+00 0.0000000000000000E+00 9191 9192 Symmetry = 3 9193 =================== 91940 1 0.1608743179083044E+01 0.0000000000000000E+00 9195 Energy from density -224.36394481790725 9196 Final MOs in AO basis (not natural or canonical) 9197 MO - AO transformation matrix 9198 ------------------------------ 9199 9200 MO's with symmetry 1 9201 9202 1 2 3 4 5 6 7 8 9 10 9203 0.002 1.000 0.000 -0.002 0.006 -0.010 0.015 0.147 0.102 -0.171 9204 -0.000 0.001 0.555 -0.773 -0.269 -0.033 -0.284 0.596 0.486 -0.932 9205 0.003 -0.001 -0.130 -0.070 -0.150 0.087 -0.613 -1.506 -0.532 0.840 9206 0.000 0.002 0.201 0.131 0.578 0.126 -0.711 0.775 0.823 0.701 9207 -0.000 -0.001 -0.104 -0.173 0.184 0.909 0.258 -0.289 0.989 -0.767 9208 0.001 -0.002 -0.071 -0.037 -0.080 0.046 -0.585 -1.615 -1.023 -0.959 9209 -0.000 0.001 0.030 0.035 -0.004 0.032 0.223 0.468 -1.069 1.251 9210 0.000 0.000 -0.020 -0.013 -0.006 0.018 -0.006 -0.002 -0.035 -0.018 9211 -0.000 0.000 -0.004 0.003 -0.020 -0.004 -0.016 0.025 -0.009 0.018 9212 0.000 -0.000 -0.018 -0.003 -0.024 0.005 -0.011 0.045 -0.015 -0.006 9213 1.001 -0.003 -0.001 0.008 -0.002 -0.003 -0.005 0.028 -0.013 -0.171 9214 0.002 0.000 0.747 0.622 -0.069 0.146 0.504 0.308 -0.072 -0.856 9215 -0.004 0.001 -0.082 0.065 -0.009 0.116 0.923 1.001 0.274 1.486 9216 0.003 0.000 0.147 -0.277 0.681 -0.452 0.562 -0.990 0.466 0.583 9217 -0.003 0.000 -0.019 0.043 -0.017 -0.017 0.428 1.822 -0.328 -0.801 9218 0.000 0.000 0.001 -0.007 0.027 0.014 0.011 -0.042 0.017 0.003 9219 0.000 0.000 -0.019 0.004 -0.003 0.027 0.029 -0.103 -0.031 -0.068 9220 11 12 13 14 15 16 17 9221 0.472 0.501 0.044 0.023 0.094 0.140 0.242 9222 2.260 2.122 0.124 -0.009 0.475 0.506 0.771 9223 -2.128 -3.858 -0.546 -0.628 -0.354 -1.385 -2.217 9224 -0.036 -0.099 -0.140 -0.285 0.303 -0.098 -0.300 9225 -0.404 -0.104 0.138 0.221 -0.185 0.036 0.174 9226 0.198 -1.126 -0.087 -0.150 -0.258 -0.648 -0.833 9227 0.700 0.624 0.073 -0.089 0.201 0.072 0.498 9228 -0.136 0.070 -0.343 0.013 0.600 -0.084 0.883 9229 0.042 -0.171 0.313 0.514 0.484 0.669 -0.121 9230 -0.075 0.028 0.335 -0.628 -0.133 0.653 0.502 9231 0.298 -0.739 -0.189 -0.320 0.147 -0.227 -0.344 9232 1.353 -3.077 -0.782 -1.388 0.713 -0.782 -1.084 9233 -1.304 5.442 1.253 1.987 -0.606 1.960 3.163 9234 0.469 -0.106 0.033 -0.253 0.243 0.030 0.266 9235 -0.849 1.130 0.305 0.667 -0.272 0.817 0.650 9236 -0.006 0.032 -0.703 0.034 -0.221 0.694 -0.250 9237 -0.164 0.201 -0.018 -0.424 0.518 -0.085 -0.905 9238 9239 MO's with symmetry 2 9240 9241 1 2 3 4 5 6 7 9242 0.558 -0.965 -0.872 0.917 0.054 -0.062 -0.077 9243 -0.048 0.086 0.915 -1.628 0.000 0.122 0.344 9244 0.029 0.009 -0.024 0.014 -0.573 -0.242 0.828 9245 0.017 0.005 -0.019 0.030 -0.058 0.967 0.291 9246 0.736 0.668 -1.098 -0.846 0.113 -0.001 0.068 9247 -0.019 0.085 1.168 1.582 0.007 -0.121 -0.433 9248 -0.027 -0.010 0.032 0.027 0.744 -0.102 0.694 9249 9250 MO's with symmetry 3 9251 9252 1 2 3 4 5 9253 0.988 -1.380 0.089 0.043 -0.030 9254 0.026 1.764 0.066 -0.061 0.209 9255 0.020 -0.032 -0.475 -0.634 0.641 9256 0.012 -0.002 -0.391 0.773 0.520 9257 -0.033 0.009 0.666 -0.008 0.808 9258 9259 MO's with symmetry 4 9260 9261 1 2 3 4 5 6 7 8 9 10 9262 1.000 -0.001 -0.001 0.000 -0.006 0.098 -0.010 -0.058 -0.785 0.052 9263 0.002 0.887 0.430 -0.020 0.375 0.630 -0.163 -0.271 -3.435 0.336 9264 -0.003 -0.054 0.137 -0.000 0.797 0.560 -0.024 1.090 5.209 0.205 9265 0.002 0.138 -0.438 0.725 0.455 -0.853 0.408 0.901 -0.305 0.438 9266 -0.001 -0.126 0.539 0.709 -0.471 -0.009 -1.211 0.593 -0.001 -0.138 9267 -0.003 -0.014 0.035 0.025 0.586 1.504 -0.766 -1.026 1.390 -0.253 9268 0.001 0.024 -0.052 0.012 -0.475 -0.548 1.638 -1.297 -0.792 -0.133 9269 0.000 -0.018 0.033 -0.003 0.018 -0.100 -0.053 -0.031 0.083 0.289 9270 0.000 0.001 -0.003 -0.017 -0.017 -0.010 -0.014 -0.081 -0.031 0.744 9271 -0.000 -0.013 0.019 -0.017 0.002 -0.061 -0.041 -0.119 0.135 0.056 9272 -0.000 -0.396 0.576 -0.135 0.838 -0.999 -0.316 -0.659 -0.218 -0.421 9273 -0.001 0.106 -0.075 0.049 0.790 2.209 0.101 1.715 1.838 0.954 9274 0.000 -0.034 0.025 -0.028 -0.030 0.021 -0.121 -0.105 0.116 0.475 9275 11 12 13 9276 0.089 -0.210 -0.279 9277 0.445 -0.914 -0.918 9278 -0.240 1.403 2.452 9279 0.339 -0.202 0.266 9280 -0.021 0.222 -0.166 9281 -0.353 0.473 0.809 9282 -0.128 -0.562 -0.592 9283 -0.477 -0.646 -0.720 9284 -0.121 0.652 -0.195 9285 0.815 -0.078 -0.679 9286 -0.210 0.325 0.392 9287 0.468 0.367 1.240 9288 0.235 -0.388 1.015 9289 Projecting final (MO2) on initial (MO1) occupied orbitals 9290 Part of CMO2 that is spanned by CMO1 9291 Symmetry = 1 9292 =================== 92930 1 0.9999999083739823E+00 0.9999999906990954E+00 0.9998029097851633E+00 0.9999126753102002E+00 9294 0.9984550246970592E+00 0.9988806617318275E+00 9295 Symmetry = 2 9296 =================== 92970 1 0.9999802215050689E+00 0.9997050938824852E+00 0.9999992267437974E+00 0.9999994489464642E+00 9298 9299 Symmetry = 3 9300 =================== 93010 1 0.9998400480826453E+00 0.9999999562626604E+00 9302 Symmetry = 4 9303 =================== 93040 1 0.9999999901413460E+00 0.9996788177671951E+00 0.9978382889805741E+00 0.9998753364327908E+00 9305 9306 9307 Projecting final (MO2) on initial (MO1) active orbitals 9308 Part of CMO2 that is spanned by CMO1 9309 Symmetry = 2 9310 =================== 93110 1 0.9999802215050689E+00 0.9997050938824852E+00 0.9999992267437974E+00 0.9999994489464642E+00 9312 9313 Symmetry = 3 9314 =================== 93150 1 0.9998400480826453E+00 0.9999999562626604E+00 9316 9317 9318 Summary of MCSCF convergence: 9319 ============================== 9320 Iter Orb-gradient Orb-step CI-gradient Energy 9321 ========================================================== 9322 1 .352E+00 .183E+00 .864E-13 -224.339765808282 9323 2 .179E+00 .303E-01 .354E-13 -224.360284515836 9324 3 .889E-01 .128E-01 .151E-12 -224.363135041885 9325 4 .406E-01 .589E-02 .292E-13 -224.363777749413 9326 5 .181E-01 .265E-02 .425E-13 -224.363911676538 9327 6 .799E-02 .117E-02 .219E-13 -224.363938365156 9328 7 .351E-02 .517E-03 .919E-13 -224.363943573106 9329 8 .154E-02 .227E-03 .128E-12 -224.363944579772 9330 9 .676E-03 .995E-04 .125E-12 -224.363944773535 9331 10 .296E-03 .436E-04 .893E-13 -224.363944810761 9332 9333 9334 Final energy = -224.363944817907 9335 Final norm of orbital gradient = 0.000129657073 9336 9337 global array: COMVEC1[1:4,1:1], handle: -987 9338 9339 1 9340 ----------- 9341 1 0.00000 9342 2 0.00000 9343 3 0.00000 9344 4 0.00000 9345 9346 global array: COMVEC1[1:4,1:1], handle: -987 9347 9348 1 9349 ----------- 9350 1 -0.44230 9351 2 0.86900 9352 3 0.21926 9353 4 -0.03364 9354 9355 global array: COMVEC1[1:4,1:1], handle: -987 9356 9357 1 9358 ----------- 9359 1 -0.44230 9360 2 0.86900 9361 3 0.21926 9362 4 -0.03364 9363 9364 9365 9366 ******************************** 9367 ****************************** 9368 9369 Calculations in space 2 9370 9371 ****************************** 9372 ******************************** 9373 9374 9375 9376 9377 ******************** 9378 SplitGAS Initialized 9379 ******************** 9380 ************************************** 9381 * * 9382 * AKBK optimization control entered * 9383 * * 9384 * Version +0.1, Jeppe Olsen, July. 13* 9385 ************************************** 9386 AKBK calculation with SD is under construction 9387 AKBK calculation with GAs is under construction 9388 Allowed number of outer iterations 20 9389 Allowed number of inner iterations 20 9390 Procedure with Q-vectors on DISC 9391 Convergence threshold for macroiterations: 1.0000000000000008E-008 9392 P-space for expansion 1 9393 Q-space for expansion 2 9394 Initial energy = -224.36394481790725 9395 NCOCCLS, NSOCCLS 1 3 9396 Max excitation level beween P and Q set to 117 9397 LBLOCK 25 9398 Output from Z_BLKFO_FOR_CISPACE 9399 ================================ 9400 9401 Generation of blocks and batches for: 9402 Space of state: 1 9403 Symmetry of state: 1 9404 9405 NOCSF = 1 9406 ZTEST: IATP, IBTP = 1 2 9407 Number of blocks 4 9408 Number of batches 1 9409 Number of blocks per batch: 9410 9411< 1> 4 9412 NCM_P = 4 9413 NCOCCLS, NSOOCLS in AKBK = 1 3 9414 Output from Z_BLKFO_FOR_CISPACE 9415 ================================ 9416 9417 Generation of blocks and batches for: 9418 Space of state: 2 9419 Symmetry of state: 1 9420 9421 NOCSF = 1 9422 ZTEST: IATP, IBTP = 1 2 9423 Number of blocks 16 9424 Number of batches 3 9425 Number of blocks per batch: 9426 9427< 1> 8 3 5 9428 Number of blocks and batches in P 4 1 9429 Number of blocks and batches in PQ 16 3 9430 ================================= 9431 Dimensions for AKBK Calculation 9432 ================================= 9433 Number of CI Spaces 2 9434 Dimension of P space 4 9435 Dimension of Q space 43 9436 Dimension of PQ space 47 9437 Max Num of Occ. Classes 3 9438 Print initial vector: 9439 ================================= 9440 Info from macroiteration 1 9441 ================================ 9442 SHIFT 224.36394481790725 9443 NVAR 4 9444 MXP1,MXP2,MXQ 0 0 0 9445 dbl_mb(KVEC3) -4.9519103486037837E-002 9446 int(KCLBT),int(KCLEBT),int_mb(KCLBLK),int(KCI1BT) 4 4 1 1 9447 int_mb(KCIBT) 1 9448 int(KSLBT),int(KSLEBT),int_mb(KSLBLK),int(KSI1BT) 8 17 1 1 9449 int_mb(ISPC) -4577601908528819098 9450 KCOMVEC1 -987 9451 KCOMVEC2 -986 9452 9453 9454 *** information from ci diagonalization *** 9455 MINDV4 in action 9456 Convergence threshold for residual = 9.9999999999999995E-007 9457 Information from AKBKSIGMA 9458 ========================== 9459 9460 LUC, LUHC = 0 0 9461 NSDP, NSDQ = 4 43 9462 Input vector to AKBKSIGMA 9463 9464 Information from MV7: 9465 ====================== 9466 9467 Task is SIGMA 9468 Input vector to MV7 9469 =================== 9470 MV7TEST: IATP, IBTP = 1 2 9471 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 9472 ICSM, ISSM = 1 1 9473 KCLBT, KSLBT(a) == 75429849 75429545 9474 WORK(KCLBT): 9475 9476< 1> 4 9477 Output from Z_BLKFO_FOR_CISPACE 9478 ================================ 9479 9480 Generation of blocks and batches for: 9481 Space of state: 2 9482 Symmetry of state: 1 9483 9484 NOCSF = 1 9485 ZTEST: IATP, IBTP = 1 2 9486 Number of blocks 16 9487 Number of batches 3 9488 Number of blocks per batch: 9489 9490< 1> 8 3 5 9491 Output from Z_BLKFO_FOR_CISPACE 9492 ================================ 9493 9494 Generation of blocks and batches for: 9495 Space of state: 1 9496 Symmetry of state: 1 9497 9498 NOCSF = 1 9499 ZTEST: IATP, IBTP = 1 2 9500 Number of blocks 4 9501 Number of batches 1 9502 Number of blocks per batch: 9503 9504< 1> 4 9505 KCLBT, KSLBT(b) == 4 8 9506 WORK(KCLBT): 9507 9508< 1> 4 9509 ================= 9510 RASSG3 speaking: 9511 ================= 9512 RASSG3: NBATS = 3 9513 ITASK = SIGMA 9514 Output from SBLOCK 9515 ================== 9516 IPERTOP = 0 9517 SBLOCK : ISSPC,ICSPC 2 1 9518 LUC in SBLOCK 0 9519 I12 in SBLOCK = 2 9520 Ecore = -219.12036098376865 9521 NBLOCK = 8 9522 ITASK = SIGMA 9523 In SBLOCK after SBLOCKS, IDC = 2 9524 Information from RFTTS 9525 ======================= 9526 Input vector 9527 Batch of blocks 9528 ================= 9529 9530 Number of blocks in batch 8 9531 Iasm iatp ibtp : 1 1 1 9532 ============================ 95330 1 0.9923594971176281E+02 9534 Iasm iatp ibtp : 4 1 1 9535 ============================ 95360 1 -0.1949729672284039E+03 -0.3478490069575235E+02 95370 2 -0.3478490069575235E+02 0.7547810038841642E+01 9538 Iasm iatp ibtp : 1 2 1 9539 ============================ 95400 1 0.1044522962734393E-01 95410 2 0.4289057280221532E-02 95420 3 -0.1391196867195444E-01 95430 4 -0.1551771565439781E-02 95440 5 -0.4272996595922388E-01 9545 Iasm iatp ibtp : 4 2 1 9546 ============================ 95470 1 -0.1733310634666299E-01 0.5746923306736612E-01 95480 2 -0.5939955934909369E-02 0.2891061797438264E-01 95490 3 -0.1097062100059827E-01 0.5454333377522128E-01 95500 4 0.1181336781599740E-01 0.2216750131051335E-01 9551 Information from RFTTS 9552 ======================= 9553 Output vector 9554 Batch of blocks 9555 ================= 9556 9557 Number of blocks in batch 8 9558 Iasm iatp ibtp : 1 1 1 9559 ============================ 95600 1 0.9923595E+02 9561 Iasm iatp ibtp : 4 1 1 9562 ============================ 95630 1 -.1949730E+03 95640 2 -.3478490E+02 0.7547810E+01 9565 Iasm iatp ibtp : 1 2 1 9566 ============================ 95670 1 0.1044522962734393E-01 95680 2 0.4289057280221532E-02 95690 3 -0.1391196867195444E-01 95700 4 -0.1551771565439781E-02 95710 5 -0.4272996595922388E-01 9572 Iasm iatp ibtp : 4 2 1 9573 ============================ 95740 1 -0.1733310634666299E-01 0.5746923306736612E-01 95750 2 -0.5939955934909369E-02 0.2891061797438264E-01 95760 3 -0.1097062100059827E-01 0.5454333377522128E-01 95770 4 0.1181336781599740E-01 0.2216750131051335E-01 9578 9579 ======================= 9580 Information from SCDTTS 9581 ======================= 9582 Input vector 9583 Batch of blocks 9584 ================= 9585 9586 Number of blocks in batch 8 9587 Iasm iatp ibtp : 1 1 1 9588 ============================ 95890 1 0.9923595E+02 9590 Iasm iatp ibtp : 4 1 1 9591 ============================ 95920 1 -.1949730E+03 95930 2 -.3478490E+02 0.7547810E+01 9594 Iasm iatp ibtp : 1 2 1 9595 ============================ 95960 1 0.1044522962734393E-01 95970 2 0.4289057280221532E-02 95980 3 -0.1391196867195444E-01 95990 4 -0.1551771565439781E-02 96000 5 -0.4272996595922388E-01 9601 Iasm iatp ibtp : 4 2 1 9602 ============================ 96030 1 -0.1733310634666299E-01 0.5746923306736612E-01 96040 2 -0.5939955934909369E-02 0.2891061797438264E-01 96050 3 -0.1097062100059827E-01 0.5454333377522128E-01 96060 4 0.1181336781599740E-01 0.2216750131051335E-01 9607 Output vector 9608 Batch of blocks 9609 ================= 9610 9611 Number of blocks in batch 8 9612 Iasm iatp ibtp : 1 1 1 9613 ============================ 96140 1 0.9923595E+02 9615 Iasm iatp ibtp : 4 1 1 9616 ============================ 96170 1 -.1949730E+03 96180 2 -.4919328E+02 0.7547810E+01 9619 Iasm iatp ibtp : 1 2 1 9620 ============================ 96210 1 0.1477178540109106E-01 96220 2 0.6065642975484352E-02 96230 3 -0.1967449477518759E-01 96240 4 -0.2194536393549868E-02 96250 5 -0.6042929737927508E-01 9626 Iasm iatp ibtp : 4 2 1 9627 ============================ 96280 1 -0.2451271407350598E-01 0.8127376882304951E-01 96290 2 -0.8400366243047387E-02 0.4088578803595930E-01 96300 3 -0.1551480100670118E-01 0.7713592236196044E-01 96310 4 0.1670662498268536E-01 0.3134958099725133E-01 9632 Leaving SBLOCK 9633 Output from SBLOCK 9634 ================== 9635 IPERTOP = 0 9636 SBLOCK : ISSPC,ICSPC 2 1 9637 LUC in SBLOCK 0 9638 I12 in SBLOCK = 2 9639 Ecore = -219.12036098376865 9640 NBLOCK = 3 9641 ITASK = SIGMA 9642 In SBLOCK after SBLOCKS, IDC = 2 9643 Information from RFTTS 9644 ======================= 9645 Input vector 9646 Batch of blocks 9647 ================= 9648 9649 Number of blocks in batch 3 9650 Iasm iatp ibtp : 1 2 2 9651 ============================ 96520 1 -0.2598604273869175E-02 -0.2851904456297049E-01 0.2078701840172980E-01 0.1586724998804562E-01 9653 -0.1821977874749542E-01 96540 2 -0.2851904456297049E-01 0.5144416890680781E-02 0.2003509444678945E-01 0.8949543587644245E-02 9655 0.1638529344326251E-01 96560 3 0.2078701840172980E-01 0.2003509444678945E-01 -0.3519807327766190E-01 -0.1167784905255566E-01 9657 -0.5869749744103319E-02 96580 4 0.1586724998804562E-01 0.8949543587644245E-02 -0.1167784905255566E-01 -0.1750738662023414E-01 9659 0.5570912400777374E-02 96600 5 -0.1821977874749542E-01 0.1638529344326251E-01 -0.5869749744103319E-02 0.5570912400777374E-02 9661 0.9459162861068304E-02 9662 Information from RFTTS 9663 ======================= 9664 Output vector 9665 Batch of blocks 9666 ================= 9667 9668 Number of blocks in batch 3 9669 Iasm iatp ibtp : 1 2 2 9670 ============================ 96710 1 -.2598604E-02 96720 2 -.2851904E-01 0.5144417E-02 96730 3 0.2078702E-01 0.2003509E-01 -.3519807E-01 96740 4 0.1586725E-01 0.8949544E-02 -.1167785E-01 -.1750739E-01 96750 5 -.1821978E-01 0.1638529E-01 -.5869750E-02 0.5570912E-02 0.9459163E-02 9676 9677 9678 ======================= 9679 Information from SCDTTS 9680 ======================= 9681 Input vector 9682 Batch of blocks 9683 ================= 9684 9685 Number of blocks in batch 3 9686 Iasm iatp ibtp : 1 2 2 9687 ============================ 96880 1 -.2598604E-02 96890 2 -.2851904E-01 0.5144417E-02 96900 3 0.2078702E-01 0.2003509E-01 -.3519807E-01 96910 4 0.1586725E-01 0.8949544E-02 -.1167785E-01 -.1750739E-01 96920 5 -.1821978E-01 0.1638529E-01 -.5869750E-02 0.5570912E-02 0.9459163E-02 9693 9694 Output vector 9695 Batch of blocks 9696 ================= 9697 9698 Number of blocks in batch 3 9699 Iasm iatp ibtp : 1 2 2 9700 ============================ 97010 1 -.2598604E-02 97020 2 -.4033202E-01 0.5144417E-02 97030 3 0.2939728E-01 0.2833390E-01 -.3519807E-01 97040 4 0.2243968E-01 0.1265657E-01 -.1651497E-01 -.1750739E-01 97050 5 -.2576666E-01 0.2317230E-01 -.8301080E-02 0.7878460E-02 0.9459163E-02 9706 9707 Leaving SBLOCK 9708 Output from SBLOCK 9709 ================== 9710 IPERTOP = 0 9711 SBLOCK : ISSPC,ICSPC 2 1 9712 LUC in SBLOCK 0 9713 I12 in SBLOCK = 2 9714 Ecore = -219.12036098376865 9715 NBLOCK = 5 9716 ITASK = SIGMA 9717 In SBLOCK after SBLOCKS, IDC = 2 9718 Information from RFTTS 9719 ======================= 9720 Input vector 9721 Batch of blocks 9722 ================= 9723 9724 Number of blocks in batch 5 9725 Iasm iatp ibtp : 4 2 2 9726 ============================ 97270 1 0.7605993236814577E-01 0.4027743662658068E-01 -0.2378067140907306E-01 -0.6630159661735621E-02 9728 97290 2 0.4027743662658068E-01 0.3322619465457222E-01 0.1394088686936902E-01 0.5390921520373999E-02 9730 97310 3 -0.2378067140907306E-01 0.1394088686936902E-01 0.3809117338101149E-01 -0.4757152622692124E-02 9732 97330 4 -0.6630159661735621E-02 0.5390921520373999E-02 -0.4757152622692124E-02 -0.1464061170150582E-01 9734 9735 Iasm iatp ibtp : 1 3 1 9736 ============================ 97370 1 -0.4167844458743830E-02 9738 Iasm iatp ibtp : 4 3 1 9739 ============================ 97400 1 0.5560892661577644E-02 0.7604099176323022E-03 97410 2 0.2444406573893494E-02 0.1799908804033756E-03 9742 Information from RFTTS 9743 ======================= 9744 Output vector 9745 Batch of blocks 9746 ================= 9747 9748 Number of blocks in batch 5 9749 Iasm iatp ibtp : 4 2 2 9750 ============================ 97510 1 0.7605993E-01 97520 2 0.4027744E-01 0.3322619E-01 97530 3 -.2378067E-01 0.1394089E-01 0.3809117E-01 97540 4 -.6630160E-02 0.5390922E-02 -.4757153E-02 -.1464061E-01 9755 Iasm iatp ibtp : 1 3 1 9756 ============================ 97570 1 -0.4167844458743830E-02 9758 Iasm iatp ibtp : 4 3 1 9759 ============================ 97600 1 0.5560892661577644E-02 0.7604099176323022E-03 97610 2 0.2444406573893494E-02 0.1799908804033756E-03 9762 9763 ======================= 9764 Information from SCDTTS 9765 ======================= 9766 Input vector 9767 Batch of blocks 9768 ================= 9769 9770 Number of blocks in batch 5 9771 Iasm iatp ibtp : 4 2 2 9772 ============================ 97730 1 0.7605993E-01 97740 2 0.4027744E-01 0.3322619E-01 97750 3 -.2378067E-01 0.1394089E-01 0.3809117E-01 97760 4 -.6630160E-02 0.5390922E-02 -.4757153E-02 -.1464061E-01 9777 Iasm iatp ibtp : 1 3 1 9778 ============================ 97790 1 -0.4167844458743830E-02 9780 Iasm iatp ibtp : 4 3 1 9781 ============================ 97820 1 0.5560892661577644E-02 0.7604099176323022E-03 97830 2 0.2444406573893494E-02 0.1799908804033756E-03 9784 Output vector 9785 Batch of blocks 9786 ================= 9787 9788 Number of blocks in batch 5 9789 Iasm iatp ibtp : 4 2 2 9790 ============================ 97910 1 0.7605993E-01 97920 2 0.5696090E-01 0.3322619E-01 97930 3 -.3363095E-01 0.1971539E-01 0.3809117E-01 97940 4 -.9376462E-02 0.7623914E-02 -.6727630E-02 -.1464061E-01 9795 Iasm iatp ibtp : 1 3 1 9796 ============================ 97970 1 -0.5894222159417076E-02 9798 Iasm iatp ibtp : 4 3 1 9799 ============================ 98000 1 0.7864289820904122E-02 0.1075382018478610E-02 98010 2 0.3456912928754131E-02 0.2545455441699276E-03 9802 Leaving SBLOCK 9803 9804 global array: LU_Q2[1:47,1:1], handle: -984 9805 9806 1 9807 ----------- 9808 1 99.23595 9809 2 -194.97297 9810 3 -49.19328 9811 4 7.54781 9812 5 0.01477 9813 6 0.00607 9814 7 -0.01967 9815 8 -0.00219 9816 9 -0.06043 9817 10 -0.02451 9818 11 -0.00840 9819 12 -0.01551 9820 13 0.01671 9821 14 0.08127 9822 15 0.04089 9823 16 0.07714 9824 17 0.03135 9825 18 -0.00260 9826 19 -0.04033 9827 20 0.02940 9828 21 0.02244 9829 22 -0.02577 9830 23 0.00514 9831 24 0.02833 9832 25 0.01266 9833 26 0.02317 9834 27 -0.03520 9835 28 -0.01651 9836 29 -0.00830 9837 30 -0.01751 9838 31 0.00788 9839 32 0.00946 9840 33 0.07606 9841 34 0.05696 9842 35 -0.03363 9843 36 -0.00938 9844 37 0.03323 9845 38 0.01972 9846 39 0.00762 9847 40 0.03809 9848 41 -0.00673 9849 42 -0.01464 9850 43 -0.00589 9851 44 0.00786 9852 45 0.00346 9853 46 0.00108 9854 47 0.00025 9855 9856 global array: LU_Q2[1:47,1:1], handle: -984 9857 9858 1 9859 ----------- 9860 1 99.23595 9861 2 -194.97297 9862 3 -49.19328 9863 4 7.54781 9864 5 0.01477 9865 6 0.00607 9866 7 -0.01967 9867 8 -0.00219 9868 9 -0.06043 9869 10 -0.02451 9870 11 -0.00840 9871 12 -0.01551 9872 13 0.01671 9873 14 0.08127 9874 15 0.04089 9875 16 0.07714 9876 17 0.03135 9877 18 -0.00260 9878 19 -0.04033 9879 20 0.02940 9880 21 0.02244 9881 22 -0.02577 9882 23 0.00514 9883 24 0.02833 9884 25 0.01266 9885 26 0.02317 9886 27 -0.03520 9887 28 -0.01651 9888 29 -0.00830 9889 30 -0.01751 9890 31 0.00788 9891 32 0.00946 9892 33 0.07606 9893 34 0.05696 9894 35 -0.03363 9895 36 -0.00938 9896 37 0.03323 9897 38 0.01972 9898 39 0.00762 9899 40 0.03809 9900 41 -0.00673 9901 42 -0.01464 9902 43 -0.00589 9903 44 0.00786 9904 45 0.00346 9905 46 0.00108 9906 47 0.00025 9907 9908 global array: COMVEC1[1:4,1:1], handle: -987 9909 9910 1 9911 ----------- 9912 1 -0.44230 9913 2 0.86900 9914 3 0.21926 9915 4 -0.03364 9916 Final S-vector 9917 Leaving RASSG3 9918 NSVAR elements of output vector from RASSG3 99190 1 0.7605993236814577E-01 0.5696089713493325E-01 -0.3363094802904922E-01 -0.9376461714325528E-02 9920 9921 Output vector from MV7 9922 ===================== 9923 9924 global array: COMVEC1[1:4,1:1], handle: -987 9925 9926 1 9927 ----------- 9928 1 -0.44230 9929 2 0.86900 9930 3 0.21926 9931 4 -0.03364 9932 9933 global array: LU_Q2[1:47,1:1], handle: -984 9934 9935 1 9936 ----------- 9937 1 99.23595 9938 2 -194.97297 9939 3 -49.19328 9940 4 7.54781 9941 5 0.01477 9942 6 0.00607 9943 7 -0.01967 9944 8 -0.00219 9945 9 -0.06043 9946 10 -0.02451 9947 11 -0.00840 9948 12 -0.01551 9949 13 0.01671 9950 14 0.08127 9951 15 0.04089 9952 16 0.07714 9953 17 0.03135 9954 18 -0.00260 9955 19 -0.04033 9956 20 0.02940 9957 21 0.02244 9958 22 -0.02577 9959 23 0.00514 9960 24 0.02833 9961 25 0.01266 9962 26 0.02317 9963 27 -0.03520 9964 28 -0.01651 9965 29 -0.00830 9966 30 -0.01751 9967 31 0.00788 9968 32 0.00946 9969 33 0.07606 9970 34 0.05696 9971 35 -0.03363 9972 36 -0.00938 9973 37 0.03323 9974 38 0.01972 9975 39 0.00762 9976 40 0.03809 9977 41 -0.00673 9978 42 -0.01464 9979 43 -0.00589 9980 44 0.00786 9981 45 0.00346 9982 46 0.00108 9983 47 0.00025 9984 H(QP)P CP accomplished 9985 Copy P space terms to LU_Q1 9986 9987 global array: LU_Q1[1:4,1:1], handle: -985 9988 9989 1 9990 ----------- 9991 1 99.23595 9992 2 -194.97297 9993 3 -49.19328 9994 4 7.54781 9995 9996 global array: LU_Q2[1:47,1:1], handle: -984 9997 9998 1 9999 ----------- 10000 1 99.23595 10001 2 -194.97297 10002 3 -49.19328 10003 4 7.54781 10004 5 0.01477 10005 6 0.00607 10006 7 -0.01967 10007 8 -0.00219 10008 9 -0.06043 10009 10 -0.02451 10010 11 -0.00840 10011 12 -0.01551 10012 13 0.01671 10013 14 0.08127 10014 15 0.04089 10015 16 0.07714 10016 17 0.03135 10017 18 -0.00260 10018 19 -0.04033 10019 20 0.02940 10020 21 0.02244 10021 22 -0.02577 10022 23 0.00514 10023 24 0.02833 10024 25 0.01266 10025 26 0.02317 10026 27 -0.03520 10027 28 -0.01651 10028 29 -0.00830 10029 30 -0.01751 10030 31 0.00788 10031 32 0.00946 10032 33 0.07606 10033 34 0.05696 10034 35 -0.03363 10035 36 -0.00938 10036 37 0.03323 10037 38 0.01972 10038 39 0.00762 10039 40 0.03809 10040 41 -0.00673 10041 42 -0.01464 10042 43 -0.00589 10043 44 0.00786 10044 45 0.00346 10045 46 0.00108 10046 47 0.00025 10047 HQP CP calculated 10048 Entering CSDIAGM 10049 ================= 10050 IH0_CSF, ICS = 2 2 10051 10052 global array: LU_Q3[1:47,1:1], handle: -983 10053 10054 1 10055 ----------- 10056 1 -223.89030 10057 2 -224.24023 10058 3 -223.81962 10059 4 -223.34448 10060 5 -222.88095 10061 6 -222.70623 10062 7 -222.50487 10063 8 -222.32777 10064 9 -222.52152 10065 10 -222.81007 10066 11 -222.58016 10067 12 -222.92424 10068 13 -222.48073 10069 14 -222.37795 10070 15 -222.12007 10071 16 -222.51942 10072 17 -222.02138 10073 18 -221.80467 10074 19 -221.64654 10075 20 -221.47160 10076 21 -221.31110 10077 22 -221.57071 10078 23 -221.44791 10079 24 -221.28551 10080 25 -221.08451 10081 26 -221.29299 10082 27 -221.08401 10083 28 -220.89554 10084 29 -221.06464 10085 30 -220.66658 10086 31 -220.78455 10087 32 -220.64418 10088 33 -221.34447 10089 34 -221.10319 10090 35 -221.47331 10091 36 -221.01830 10092 37 -220.82141 10093 38 -221.23723 10094 39 -220.75424 10095 40 -221.56933 10096 41 -221.14161 10097 42 -220.65936 10098 43 -221.40788 10099 44 -221.61272 10100 45 -221.38224 10101 46 -221.19639 10102 47 -220.93794 10103 10104 global array: LU_Q2[1:47,1:1], handle: -984 10105 10106 1 10107 ----------- 10108 1 0.00000 10109 2 0.00000 10110 3 0.00000 10111 4 0.00000 10112 5 0.00996 10113 6 0.00366 10114 7 -0.01058 10115 8 -0.00108 10116 9 -0.03280 10117 10 -0.01578 10118 11 -0.00471 10119 12 -0.01078 10120 13 0.00887 10121 14 0.04092 10122 15 0.01822 10123 16 0.04182 10124 17 0.01338 10125 18 -0.00102 10126 19 -0.01484 10127 20 0.01016 10128 21 0.00735 10129 22 -0.00922 10130 23 0.00176 10131 24 0.00920 10132 25 0.00386 10133 26 0.00755 10134 27 -0.01073 10135 28 -0.00476 10136 29 -0.00252 10137 30 -0.00474 10138 31 0.00220 10139 32 0.00254 10140 33 0.02519 10141 34 0.01747 10142 35 -0.01163 10143 36 -0.00280 10144 37 0.00938 10145 38 0.00631 10146 39 0.00211 10147 40 0.01363 10148 41 -0.00209 10149 42 -0.00395 10150 43 -0.00199 10151 44 0.00286 10152 45 0.00116 10153 46 0.00034 10154 47 0.00007 10155 10156 global array: LU_Q2[1:47,1:1], handle: -984 10157 10158 1 10159 ----------- 10160 1 0.00000 10161 2 0.00000 10162 3 0.00000 10163 4 0.00000 10164 5 0.00996 10165 6 0.00366 10166 7 -0.01058 10167 8 -0.00108 10168 9 -0.03280 10169 10 -0.01578 10170 11 -0.00471 10171 12 -0.01078 10172 13 0.00887 10173 14 0.04092 10174 15 0.01822 10175 16 0.04182 10176 17 0.01338 10177 18 -0.00102 10178 19 -0.01484 10179 20 0.01016 10180 21 0.00735 10181 22 -0.00922 10182 23 0.00176 10183 24 0.00920 10184 25 0.00386 10185 26 0.00755 10186 27 -0.01073 10187 28 -0.00476 10188 29 -0.00252 10189 30 -0.00474 10190 31 0.00220 10191 32 0.00254 10192 33 0.02519 10193 34 0.01747 10194 35 -0.01163 10195 36 -0.00280 10196 37 0.00938 10197 38 0.00631 10198 39 0.00211 10199 40 0.01363 10200 41 -0.00209 10201 42 -0.00395 10202 43 -0.00199 10203 44 0.00286 10204 45 0.00116 10205 46 0.00034 10206 47 0.00007 10207 Diagonal HQQ is here 10208 Shift : 224.36394481790725 10209 Apres H0M1TD 10210 (HQQ - E)**-1 HQP CP 10211 10212 Information from MV7: 10213 ====================== 10214 10215 Task is SIGMA 10216 Input vector to MV7 10217 =================== 10218 MV7TEST: IATP, IBTP = 1 2 10219 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 10220 ICSM, ISSM = 1 1 10221 KCLBT, KSLBT(a) == 75429849 75429545 10222 WORK(KCLBT): 10223 10224< 1> 4 10225 Output from Z_BLKFO_FOR_CISPACE 10226 ================================ 10227 10228 Generation of blocks and batches for: 10229 Space of state: 1 10230 Symmetry of state: 1 10231 10232 NOCSF = 1 10233 ZTEST: IATP, IBTP = 1 2 10234 Number of blocks 4 10235 Number of batches 1 10236 Number of blocks per batch: 10237 10238< 1> 4 10239 Output from Z_BLKFO_FOR_CISPACE 10240 ================================ 10241 10242 Generation of blocks and batches for: 10243 Space of state: 2 10244 Symmetry of state: 1 10245 10246 NOCSF = 1 10247 ZTEST: IATP, IBTP = 1 2 10248 Number of blocks 16 10249 Number of batches 3 10250 Number of blocks per batch: 10251 10252< 1> 8 3 5 10253 KCLBT, KSLBT(b) == 8 4 10254 WORK(KCLBT): 10255 10256< 1> 8 10257 ================= 10258 RASSG3 speaking: 10259 ================= 10260 RASSG3: NBATS = 1 10261 ITASK = SIGMA 10262 Output from SBLOCK 10263 ================== 10264 IPERTOP = 0 10265 SBLOCK : ISSPC,ICSPC 1 2 10266 LUC in SBLOCK 0 10267 I12 in SBLOCK = 2 10268 Ecore = -219.12036098376865 10269 NBLOCK = 4 10270 ITASK = SIGMA 10271 In SBLOCK after SBLOCKS, IDC = 2 10272 Information from RFTTS 10273 ======================= 10274 Input vector 10275 Batch of blocks 10276 ================= 10277 10278 Number of blocks in batch 4 10279 Iasm iatp ibtp : 1 1 1 10280 ============================ 102810 1 -0.7253119476141118E-02 10282 Iasm iatp ibtp : 4 1 1 10283 ============================ 102840 1 0.1635634512291860E-01 -0.1036352265578166E-02 102850 2 -0.1036352265578166E-02 -0.1567949850651318E-01 10286 Information from RFTTS 10287 ======================= 10288 Output vector 10289 Batch of blocks 10290 ================= 10291 10292 Number of blocks in batch 4 10293 Iasm iatp ibtp : 1 1 1 10294 ============================ 102950 1 -.7253119E-02 10296 Iasm iatp ibtp : 4 1 1 10297 ============================ 102980 1 0.1635635E-01 102990 2 -.1036352E-02 -.1567950E-01 10300 10301 ======================= 10302 Information from SCDTTS 10303 ======================= 10304 Input vector 10305 Batch of blocks 10306 ================= 10307 10308 Number of blocks in batch 4 10309 Iasm iatp ibtp : 1 1 1 10310 ============================ 103110 1 -.7253119E-02 10312 Iasm iatp ibtp : 4 1 1 10313 ============================ 103140 1 0.1635635E-01 103150 2 -.1036352E-02 -.1567950E-01 10316 Output vector 10317 Batch of blocks 10318 ================= 10319 10320 Number of blocks in batch 4 10321 Iasm iatp ibtp : 1 1 1 10322 ============================ 103230 1 -.7253119E-02 10324 Iasm iatp ibtp : 4 1 1 10325 ============================ 103260 1 0.1635635E-01 103270 2 -.1465623E-02 -.1567950E-01 10328 Leaving SBLOCK 10329 10330 global array: LU_Q3[1:47,1:1], handle: -983 10331 10332 1 10333 ----------- 10334 1 -0.00725 10335 2 0.01636 10336 3 -0.00147 10337 4 -0.01568 10338 5 1.48299 10339 6 1.65771 10340 7 1.85908 10341 8 2.03617 10342 9 1.84242 10343 10 1.55388 10344 11 1.78379 10345 12 1.43970 10346 13 1.88321 10347 14 1.98600 10348 15 2.24387 10349 16 1.84453 10350 17 2.34256 10351 18 2.55928 10352 19 2.71741 10353 20 2.89234 10354 21 3.05284 10355 22 2.79324 10356 23 2.91603 10357 24 3.07844 10358 25 3.27944 10359 26 3.07096 10360 27 3.27994 10361 28 3.46840 10362 29 3.29930 10363 30 3.69737 10364 31 3.57939 10365 32 3.71977 10366 33 3.01947 10367 34 3.26076 10368 35 2.89063 10369 36 3.34565 10370 37 3.54254 10371 38 3.12672 10372 39 3.60970 10373 40 2.79461 10374 41 3.22233 10375 42 3.70458 10376 43 2.95607 10377 44 2.75122 10378 45 2.98170 10379 46 3.16755 10380 47 3.42600 10381 10382 global array: LU_Q3[1:47,1:1], handle: -983 10383 10384 1 10385 ----------- 10386 1 -0.00725 10387 2 0.01636 10388 3 -0.00147 10389 4 -0.01568 10390 5 1.48299 10391 6 1.65771 10392 7 1.85908 10393 8 2.03617 10394 9 1.84242 10395 10 1.55388 10396 11 1.78379 10397 12 1.43970 10398 13 1.88321 10399 14 1.98600 10400 15 2.24387 10401 16 1.84453 10402 17 2.34256 10403 18 2.55928 10404 19 2.71741 10405 20 2.89234 10406 21 3.05284 10407 22 2.79324 10408 23 2.91603 10409 24 3.07844 10410 25 3.27944 10411 26 3.07096 10412 27 3.27994 10413 28 3.46840 10414 29 3.29930 10415 30 3.69737 10416 31 3.57939 10417 32 3.71977 10418 33 3.01947 10419 34 3.26076 10420 35 2.89063 10421 36 3.34565 10422 37 3.54254 10423 38 3.12672 10424 39 3.60970 10425 40 2.79461 10426 41 3.22233 10427 42 3.70458 10428 43 2.95607 10429 44 2.75122 10430 45 2.98170 10431 46 3.16755 10432 47 3.42600 10433 10434 global array: LU_Q2[1:47,1:1], handle: -984 10435 10436 1 10437 ----------- 10438 1 0.00000 10439 2 0.00000 10440 3 0.00000 10441 4 0.00000 10442 5 0.00996 10443 6 0.00366 10444 7 -0.01058 10445 8 -0.00108 10446 9 -0.03280 10447 10 -0.01578 10448 11 -0.00471 10449 12 -0.01078 10450 13 0.00887 10451 14 0.04092 10452 15 0.01822 10453 16 0.04182 10454 17 0.01338 10455 18 -0.00102 10456 19 -0.01484 10457 20 0.01016 10458 21 0.00735 10459 22 -0.00922 10460 23 0.00176 10461 24 0.00920 10462 25 0.00386 10463 26 0.00755 10464 27 -0.01073 10465 28 -0.00476 10466 29 -0.00252 10467 30 -0.00474 10468 31 0.00220 10469 32 0.00254 10470 33 0.02519 10471 34 0.01747 10472 35 -0.01163 10473 36 -0.00280 10474 37 0.00938 10475 38 0.00631 10476 39 0.00211 10477 40 0.01363 10478 41 -0.00209 10479 42 -0.00395 10480 43 -0.00199 10481 44 0.00286 10482 45 0.00116 10483 46 0.00034 10484 47 0.00007 10485 Final S-vector 10486 Leaving RASSG3 10487 NSVAR elements of output vector from RASSG3 104880 1 -0.7253119476141118E-02 0.1635634512291860E-01 -0.1465623429376726E-02 -0.1567949850651318E-01 10489 10490 Output vector from MV7 10491 ===================== 10492 10493 global array: LU_Q2[1:47,1:1], handle: -984 10494 10495 1 10496 ----------- 10497 1 0.00000 10498 2 0.00000 10499 3 0.00000 10500 4 0.00000 10501 5 0.00996 10502 6 0.00366 10503 7 -0.01058 10504 8 -0.00108 10505 9 -0.03280 10506 10 -0.01578 10507 11 -0.00471 10508 12 -0.01078 10509 13 0.00887 10510 14 0.04092 10511 15 0.01822 10512 16 0.04182 10513 17 0.01338 10514 18 -0.00102 10515 19 -0.01484 10516 20 0.01016 10517 21 0.00735 10518 22 -0.00922 10519 23 0.00176 10520 24 0.00920 10521 25 0.00386 10522 26 0.00755 10523 27 -0.01073 10524 28 -0.00476 10525 29 -0.00252 10526 30 -0.00474 10527 31 0.00220 10528 32 0.00254 10529 33 0.02519 10530 34 0.01747 10531 35 -0.01163 10532 36 -0.00280 10533 37 0.00938 10534 38 0.00631 10535 39 0.00211 10536 40 0.01363 10537 41 -0.00209 10538 42 -0.00395 10539 43 -0.00199 10540 44 0.00286 10541 45 0.00116 10542 46 0.00034 10543 47 0.00007 10544 10545 global array: LU_Q3[1:47,1:1], handle: -983 10546 10547 1 10548 ----------- 10549 1 -0.00725 10550 2 0.01636 10551 3 -0.00147 10552 4 -0.01568 10553 5 1.48299 10554 6 1.65771 10555 7 1.85908 10556 8 2.03617 10557 9 1.84242 10558 10 1.55388 10559 11 1.78379 10560 12 1.43970 10561 13 1.88321 10562 14 1.98600 10563 15 2.24387 10564 16 1.84453 10565 17 2.34256 10566 18 2.55928 10567 19 2.71741 10568 20 2.89234 10569 21 3.05284 10570 22 2.79324 10571 23 2.91603 10572 24 3.07844 10573 25 3.27944 10574 26 3.07096 10575 27 3.27994 10576 28 3.46840 10577 29 3.29930 10578 30 3.69737 10579 31 3.57939 10580 32 3.71977 10581 33 3.01947 10582 34 3.26076 10583 35 2.89063 10584 36 3.34565 10585 37 3.54254 10586 38 3.12672 10587 39 3.60970 10588 40 2.79461 10589 41 3.22233 10590 42 3.70458 10591 43 2.95607 10592 44 2.75122 10593 45 2.98170 10594 46 3.16755 10595 47 3.42600 10596 10597 global array: COMVEC1[1:4,1:1], handle: -987 10598 10599 1 10600 ----------- 10601 1 -0.44230 10602 2 0.86900 10603 3 0.21926 10604 4 -0.03364 10605 10606 global array: COMVEC1[1:4,1:1], handle: -987 10607 10608 1 10609 ----------- 10610 1 -0.44230 10611 2 0.86900 10612 3 0.21926 10613 4 -0.03364 10614 HPQ (HQQ - E)**-1 HQP CP 10615 10616 Information from MV7: 10617 ====================== 10618 10619 Task is SIGMA 10620 Input vector to MV7 10621 =================== 10622 MV7TEST: IATP, IBTP = 1 2 10623 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 10624 ICSM, ISSM = 1 1 10625 KCLBT, KSLBT(a) == 75429849 75429545 10626 WORK(KCLBT): 10627 10628< 1> 8 10629 Output from Z_BLKFO_FOR_CISPACE 10630 ================================ 10631 10632 Generation of blocks and batches for: 10633 Space of state: 1 10634 Symmetry of state: 1 10635 10636 NOCSF = 1 10637 ZTEST: IATP, IBTP = 1 2 10638 Number of blocks 4 10639 Number of batches 1 10640 Number of blocks per batch: 10641 10642< 1> 4 10643 Output from Z_BLKFO_FOR_CISPACE 10644 ================================ 10645 10646 Generation of blocks and batches for: 10647 Space of state: 1 10648 Symmetry of state: 1 10649 10650 NOCSF = 1 10651 ZTEST: IATP, IBTP = 1 2 10652 Number of blocks 4 10653 Number of batches 1 10654 Number of blocks per batch: 10655 10656< 1> 4 10657 KCLBT, KSLBT(b) == 4 4 10658 WORK(KCLBT): 10659 10660< 1> 4 10661 ================= 10662 RASSG3 speaking: 10663 ================= 10664 RASSG3: NBATS = 1 10665 ITASK = SIGMA 10666 Output from SBLOCK 10667 ================== 10668 IPERTOP = 0 10669 SBLOCK : ISSPC,ICSPC 1 1 10670 LUC in SBLOCK 0 10671 I12 in SBLOCK = 2 10672 Ecore = -219.12036098376865 10673 NBLOCK = 4 10674 ITASK = SIGMA 10675 In SBLOCK after SBLOCKS, IDC = 2 10676 Information from RFTTS 10677 ======================= 10678 Input vector 10679 Batch of blocks 10680 ================= 10681 10682 Number of blocks in batch 4 10683 Iasm iatp ibtp : 1 1 1 10684 ============================ 106850 1 0.9923594971176281E+02 10686 Iasm iatp ibtp : 4 1 1 10687 ============================ 106880 1 -0.1949729672284039E+03 -0.3478490069575235E+02 106890 2 -0.3478490069575235E+02 0.7547810038841642E+01 10690 Information from RFTTS 10691 ======================= 10692 Output vector 10693 Batch of blocks 10694 ================= 10695 10696 Number of blocks in batch 4 10697 Iasm iatp ibtp : 1 1 1 10698 ============================ 106990 1 0.9923595E+02 10700 Iasm iatp ibtp : 4 1 1 10701 ============================ 107020 1 -.1949730E+03 107030 2 -.3478490E+02 0.7547810E+01 10704 10705 ======================= 10706 Information from SCDTTS 10707 ======================= 10708 Input vector 10709 Batch of blocks 10710 ================= 10711 10712 Number of blocks in batch 4 10713 Iasm iatp ibtp : 1 1 1 10714 ============================ 107150 1 0.9923595E+02 10716 Iasm iatp ibtp : 4 1 1 10717 ============================ 107180 1 -.1949730E+03 107190 2 -.3478490E+02 0.7547810E+01 10720 Output vector 10721 Batch of blocks 10722 ================= 10723 10724 Number of blocks in batch 4 10725 Iasm iatp ibtp : 1 1 1 10726 ============================ 107270 1 0.9923595E+02 10728 Iasm iatp ibtp : 4 1 1 10729 ============================ 107300 1 -.1949730E+03 107310 2 -.4919328E+02 0.7547810E+01 10732 Leaving SBLOCK 10733 10734 global array: LU_Q1[1:4,1:1], handle: -985 10735 10736 1 10737 ----------- 10738 1 99.23595 10739 2 -194.97297 10740 3 -49.19328 10741 4 7.54781 10742 10743 global array: LU_Q1[1:4,1:1], handle: -985 10744 10745 1 10746 ----------- 10747 1 99.23595 10748 2 -194.97297 10749 3 -49.19328 10750 4 7.54781 10751 10752 global array: COMVEC1[1:4,1:1], handle: -987 10753 10754 1 10755 ----------- 10756 1 -0.44230 10757 2 0.86900 10758 3 0.21926 10759 4 -0.03364 10760 Final S-vector 10761 Leaving RASSG3 10762 NSVAR elements of output vector from RASSG3 107630 1 0.9923594971176281E+02 -0.1949729672284039E+03 -0.4919327832973428E+02 0.7547810038841641E+01 10764 10765 Output vector from MV7 10766 ===================== 10767 10768 global array: LU_Q1[1:4,1:1], handle: -985 10769 10770 1 10771 ----------- 10772 1 99.23595 10773 2 -194.97297 10774 3 -49.19328 10775 4 7.54781 10776 10777 global array: COMVEC2[1:4,1:1], handle: -986 10778 10779 1 10780 ----------- 10781 1 99.24320 10782 2 -194.98932 10783 3 -49.19181 10784 4 7.56349 10785 Summary of allocated global arrays 10786----------------------------------- 10787 array 0 => double precision INT1(1764,1), handle: -1000 10788 (1:1764,1:1) -> 0 10789 array 1 => double precision INT1O(1764,1), handle: -999 10790 (1:1764,1:1) -> 0 10791 array 2 => double precision H1(1764,1), handle: -998 10792 (1:1764,1:1) -> 0 10793 array 3 => double precision H1INA(1764,1), handle: -997 10794 (1:1764,1:1) -> 0 10795 array 4 => double precision FI(1764,1), handle: -996 10796 (1:1764,1:1) -> 0 10797 array 5 => double precision FIO(1764,1), handle: -995 10798 (1:1764,1:1) -> 0 10799 array 6 => double precision FIZ(1764,1), handle: -994 10800 (1:1764,1:1) -> 0 10801 array 7 => double precision FI_AL(1764,1), handle: -993 10802 (1:1764,1:1) -> 0 10803 array 8 => double precision FI_BE(1764,1), handle: -992 10804 (1:1764,1:1) -> 0 10805 array 9 => double precision FIFA(1764,1), handle: -991 10806 (1:1764,1:1) -> 0 10807 array 10 => double precision FA(1764,1), handle: -990 10808 (1:1764,1:1) -> 0 10809 array 11 => double precision FOCK(1764,1), handle: -989 10810 (1:1764,1:1) -> 0 10811 array 12 => double precision TPAM(1764,1), handle: -988 10812 (1:1764,1:1) -> 0 10813 array 13 => double precision COMVEC1(4,1), handle: -987 10814 (1:4,1:1) -> 0 10815 array 14 => double precision COMVEC2(4,1), handle: -986 10816 (1:4,1:1) -> 0 10817 array 15 => double precision LU_Q1(4,1), handle: -985 10818 (1:4,1:1) -> 0 10819 array 16 => double precision LU_Q2(47,1), handle: -984 10820 (1:47,1:1) -> 0 10821 array 17 => double precision LU_Q3(47,1), handle: -983 10822 (1:47,1:1) -> 0 10823 10824 10825 10826 global array: COMVEC1[1:4,1:1], handle: -987 10827 10828 1 10829 ----------- 10830 1 -0.44230 10831 2 0.86900 10832 3 0.21926 10833 4 -0.03364 10834 10835 global array: COMVEC2[1:4,1:1], handle: -986 10836 10837 1 10838 ----------- 10839 1 99.24320 10840 2 -194.98932 10841 3 -49.19181 10842 4 7.56349 10843 HPP CP: 10844 Sigma vector from AKBKSIGMA: 10845 Leaving AKBKSIGMA 10846 *** VOGs REGROUP *** 10847 CB -987 10848 HCB -986 10849 KVEC3 75097489 10850 DeBuG!!! 10851 10852 global array: COMVEC1[1:4,1:1], handle: -987 10853 10854 1 10855 ----------- 10856 1 -0.16359 10857 2 -0.19602 10858 3 0.56706 10859 4 0.78311 10860 10861 global array: COMVEC1[1:4,1:1], handle: -987 10862 10863 1 10864 ----------- 10865 1 -0.16359 10866 2 -0.19602 10867 3 0.56706 10868 4 0.78311 10869 Information from AKBKSIGMA 10870 ========================== 10871 10872 LUC, LUHC = 0 0 10873 NSDP, NSDQ = 4 43 10874 Input vector to AKBKSIGMA 10875 10876 Information from MV7: 10877 ====================== 10878 10879 Task is SIGMA 10880 Input vector to MV7 10881 =================== 10882 MV7TEST: IATP, IBTP = 1 2 10883 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 10884 ICSM, ISSM = 1 1 10885 KCLBT, KSLBT(a) == 75429849 75429545 10886 WORK(KCLBT): 10887 10888< 1> 4 10889 Output from Z_BLKFO_FOR_CISPACE 10890 ================================ 10891 10892 Generation of blocks and batches for: 10893 Space of state: 2 10894 Symmetry of state: 1 10895 10896 NOCSF = 1 10897 ZTEST: IATP, IBTP = 1 2 10898 Number of blocks 16 10899 Number of batches 3 10900 Number of blocks per batch: 10901 10902< 1> 8 3 5 10903 Output from Z_BLKFO_FOR_CISPACE 10904 ================================ 10905 10906 Generation of blocks and batches for: 10907 Space of state: 1 10908 Symmetry of state: 1 10909 10910 NOCSF = 1 10911 ZTEST: IATP, IBTP = 1 2 10912 Number of blocks 4 10913 Number of batches 1 10914 Number of blocks per batch: 10915 10916< 1> 4 10917 KCLBT, KSLBT(b) == 4 8 10918 WORK(KCLBT): 10919 10920< 1> 4 10921 ================= 10922 RASSG3 speaking: 10923 ================= 10924 RASSG3: NBATS = 3 10925 ITASK = SIGMA 10926 Output from SBLOCK 10927 ================== 10928 IPERTOP = 0 10929 SBLOCK : ISSPC,ICSPC 2 1 10930 LUC in SBLOCK 0 10931 I12 in SBLOCK = 2 10932 Ecore = -219.12036098376865 10933 NBLOCK = 8 10934 ITASK = SIGMA 10935 In SBLOCK after SBLOCKS, IDC = 2 10936 Information from RFTTS 10937 ======================= 10938 Input vector 10939 Batch of blocks 10940 ================= 10941 10942 Number of blocks in batch 8 10943 Iasm iatp ibtp : 1 1 1 10944 ============================ 109450 1 0.3679294724145171E+02 10946 Iasm iatp ibtp : 4 1 1 10947 ============================ 109480 1 0.4399306670907156E+02 -0.8980289408087856E+02 109490 2 -0.8980289408087856E+02 -0.1750565802855438E+03 10950 Iasm iatp ibtp : 1 2 1 10951 ============================ 109520 1 -0.1170248486954290E-01 109530 2 0.1379891846410390E-01 109540 3 0.4113729756422117E-01 109550 4 -0.4257653564448629E-01 109560 5 0.8630217882602637E-01 10957 Iasm iatp ibtp : 4 2 1 10958 ============================ 109590 1 0.2117550611486683E-01 -0.1293680208068910E+00 109600 2 0.6171930143075342E-01 0.4121725677179865E-01 109610 3 0.3629918199870653E-01 -0.5826543818527761E-01 109620 4 0.2803674064074876E-01 -0.3759246098903094E-01 10963 Information from RFTTS 10964 ======================= 10965 Output vector 10966 Batch of blocks 10967 ================= 10968 10969 Number of blocks in batch 8 10970 Iasm iatp ibtp : 1 1 1 10971 ============================ 109720 1 0.3679295E+02 10973 Iasm iatp ibtp : 4 1 1 10974 ============================ 109750 1 0.4399307E+02 109760 2 -.8980289E+02 -.1750566E+03 10977 Iasm iatp ibtp : 1 2 1 10978 ============================ 109790 1 -0.1170248486954290E-01 109800 2 0.1379891846410390E-01 109810 3 0.4113729756422117E-01 109820 4 -0.4257653564448629E-01 109830 5 0.8630217882602637E-01 10984 Iasm iatp ibtp : 4 2 1 10985 ============================ 109860 1 0.2117550611486683E-01 -0.1293680208068910E+00 109870 2 0.6171930143075342E-01 0.4121725677179865E-01 109880 3 0.3629918199870653E-01 -0.5826543818527761E-01 109890 4 0.2803674064074876E-01 -0.3759246098903094E-01 10990 10991 ======================= 10992 Information from SCDTTS 10993 ======================= 10994 Input vector 10995 Batch of blocks 10996 ================= 10997 10998 Number of blocks in batch 8 10999 Iasm iatp ibtp : 1 1 1 11000 ============================ 110010 1 0.3679295E+02 11002 Iasm iatp ibtp : 4 1 1 11003 ============================ 110040 1 0.4399307E+02 110050 2 -.8980289E+02 -.1750566E+03 11006 Iasm iatp ibtp : 1 2 1 11007 ============================ 110080 1 -0.1170248486954290E-01 110090 2 0.1379891846410390E-01 110100 3 0.4113729756422117E-01 110110 4 -0.4257653564448629E-01 110120 5 0.8630217882602637E-01 11013 Iasm iatp ibtp : 4 2 1 11014 ============================ 110150 1 0.2117550611486683E-01 -0.1293680208068910E+00 110160 2 0.6171930143075342E-01 0.4121725677179865E-01 110170 3 0.3629918199870653E-01 -0.5826543818527761E-01 110180 4 0.2803674064074876E-01 -0.3759246098903094E-01 11019 Output vector 11020 Batch of blocks 11021 ================= 11022 11023 Number of blocks in batch 8 11024 Iasm iatp ibtp : 1 1 1 11025 ============================ 110260 1 0.3679295E+02 11027 Iasm iatp ibtp : 4 1 1 11028 ============================ 110290 1 0.4399307E+02 110300 2 -.1270005E+03 -.1750566E+03 11031 Iasm iatp ibtp : 1 2 1 11032 ============================ 110330 1 -0.1654981281597352E-01 110340 2 0.1951461763801626E-01 110350 3 0.5817692413469926E-01 110360 4 -0.6021231414729402E-01 110370 5 0.1220497117581146E+00 11038 Iasm iatp ibtp : 4 2 1 11039 ============================ 110400 1 0.2994668793775909E-01 -0.1829540095624700E+00 110410 2 0.8728427314356467E-01 0.5829000353049196E-01 110420 3 0.5133479548562009E-01 -0.8239977289923081E-01 110430 4 0.3964993885888384E-01 -0.5316376817366906E-01 11044 Leaving SBLOCK 11045 Output from SBLOCK 11046 ================== 11047 IPERTOP = 0 11048 SBLOCK : ISSPC,ICSPC 2 1 11049 LUC in SBLOCK 0 11050 I12 in SBLOCK = 2 11051 Ecore = -219.12036098376865 11052 NBLOCK = 3 11053 ITASK = SIGMA 11054 In SBLOCK after SBLOCKS, IDC = 2 11055 Information from RFTTS 11056 ======================= 11057 Input vector 11058 Batch of blocks 11059 ================= 11060 11061 Number of blocks in batch 3 11062 Iasm iatp ibtp : 1 2 2 11063 ============================ 110640 1 -0.1700767024368546E-01 0.4311959479825149E-02 0.1834493413613477E-01 -0.4000100720193402E-02 11065 0.2273597609105829E-01 110660 2 0.4311959479825149E-02 -0.1493077879576173E-01 -0.2458611351990431E-02 0.1448939481965369E-01 11067 -0.2252450725135422E-01 110680 3 0.1834493413613477E-01 -0.2458611351990431E-02 0.1165409849574566E-01 -0.2716660892991036E-01 11069 0.2199631208945066E-01 110700 4 -0.4000100720193402E-02 0.1448939481965369E-01 -0.2716660892991036E-01 0.1940691950394317E-01 11071 -0.2317302349310222E-01 110720 5 0.2273597609105829E-01 -0.2252450725135422E-01 0.2199631208945066E-01 -0.2317302349310222E-01 11073 0.1711154838010751E-01 11074 Information from RFTTS 11075 ======================= 11076 Output vector 11077 Batch of blocks 11078 ================= 11079 11080 Number of blocks in batch 3 11081 Iasm iatp ibtp : 1 2 2 11082 ============================ 110830 1 -.1700767E-01 110840 2 0.4311959E-02 -.1493078E-01 110850 3 0.1834493E-01 -.2458611E-02 0.1165410E-01 110860 4 -.4000101E-02 0.1448939E-01 -.2716661E-01 0.1940692E-01 110870 5 0.2273598E-01 -.2252451E-01 0.2199631E-01 -.2317302E-01 0.1711155E-01 11088 11089 11090 ======================= 11091 Information from SCDTTS 11092 ======================= 11093 Input vector 11094 Batch of blocks 11095 ================= 11096 11097 Number of blocks in batch 3 11098 Iasm iatp ibtp : 1 2 2 11099 ============================ 111000 1 -.1700767E-01 111010 2 0.4311959E-02 -.1493078E-01 111020 3 0.1834493E-01 -.2458611E-02 0.1165410E-01 111030 4 -.4000101E-02 0.1448939E-01 -.2716661E-01 0.1940692E-01 111040 5 0.2273598E-01 -.2252451E-01 0.2199631E-01 -.2317302E-01 0.1711155E-01 11105 11106 Output vector 11107 Batch of blocks 11108 ================= 11109 11110 Number of blocks in batch 3 11111 Iasm iatp ibtp : 1 2 2 11112 ============================ 111130 1 -.1700767E-01 111140 2 0.6098032E-02 -.1493078E-01 111150 3 0.2594365E-01 -.3477002E-02 0.1165410E-01 111160 4 -.5656997E-02 0.2049110E-01 -.3841939E-01 0.1940692E-01 111170 5 0.3215353E-01 -.3185446E-01 0.3110748E-01 -.3277160E-01 0.1711155E-01 11118 11119 Leaving SBLOCK 11120 Output from SBLOCK 11121 ================== 11122 IPERTOP = 0 11123 SBLOCK : ISSPC,ICSPC 2 1 11124 LUC in SBLOCK 0 11125 I12 in SBLOCK = 2 11126 Ecore = -219.12036098376865 11127 NBLOCK = 5 11128 ITASK = SIGMA 11129 In SBLOCK after SBLOCKS, IDC = 2 11130 Information from RFTTS 11131 ======================= 11132 Input vector 11133 Batch of blocks 11134 ================= 11135 11136 Number of blocks in batch 5 11137 Iasm iatp ibtp : 4 2 2 11138 ============================ 111390 1 0.6615219879273308E-01 0.4132385422602697E-01 0.2234257992407959E-01 0.1674086917378628E-01 11140 111410 2 0.4132385422602697E-01 0.4075533919078173E-01 -0.2379447032552580E-01 -0.2727383302421613E-01 11142 111430 3 0.2234257992407959E-01 -0.2379447032552580E-01 -0.2644096523825017E-01 0.2515660463271293E-01 11144 111450 4 0.1674086917378628E-01 -0.2727383302421613E-01 0.2515660463271293E-01 0.5690014926283758E-01 11146 11147 Iasm iatp ibtp : 1 3 1 11148 ============================ 111490 1 -0.1541489368202972E-02 11150 Iasm iatp ibtp : 4 3 1 11151 ============================ 111520 1 0.3933961669786966E-03 0.5255442915664377E-02 111530 2 0.1269963074171572E-02 0.4100809531113900E-02 11154 Information from RFTTS 11155 ======================= 11156 Output vector 11157 Batch of blocks 11158 ================= 11159 11160 Number of blocks in batch 5 11161 Iasm iatp ibtp : 4 2 2 11162 ============================ 111630 1 0.6615220E-01 111640 2 0.4132385E-01 0.4075534E-01 111650 3 0.2234258E-01 -.2379447E-01 -.2644097E-01 111660 4 0.1674087E-01 -.2727383E-01 0.2515660E-01 0.5690015E-01 11167 Iasm iatp ibtp : 1 3 1 11168 ============================ 111690 1 -0.1541489368202972E-02 11170 Iasm iatp ibtp : 4 3 1 11171 ============================ 111720 1 0.3933961669786966E-03 0.5255442915664377E-02 111730 2 0.1269963074171572E-02 0.4100809531113900E-02 11174 11175 ======================= 11176 Information from SCDTTS 11177 ======================= 11178 Input vector 11179 Batch of blocks 11180 ================= 11181 11182 Number of blocks in batch 5 11183 Iasm iatp ibtp : 4 2 2 11184 ============================ 111850 1 0.6615220E-01 111860 2 0.4132385E-01 0.4075534E-01 111870 3 0.2234258E-01 -.2379447E-01 -.2644097E-01 111880 4 0.1674087E-01 -.2727383E-01 0.2515660E-01 0.5690015E-01 11189 Iasm iatp ibtp : 1 3 1 11190 ============================ 111910 1 -0.1541489368202972E-02 11192 Iasm iatp ibtp : 4 3 1 11193 ============================ 111940 1 0.3933961669786966E-03 0.5255442915664377E-02 111950 2 0.1269963074171572E-02 0.4100809531113900E-02 11196 Output vector 11197 Batch of blocks 11198 ================= 11199 11200 Number of blocks in batch 5 11201 Iasm iatp ibtp : 4 2 2 11202 ============================ 112030 1 0.6615220E-01 112040 2 0.5844076E-01 0.4075534E-01 112050 3 0.3159718E-01 -.3365046E-01 -.2644097E-01 112060 4 0.2367516E-01 -.3857102E-01 0.3557681E-01 0.5690015E-01 11207 Iasm iatp ibtp : 1 3 1 11208 ============================ 112090 1 -0.2179995170766576E-02 11210 Iasm iatp ibtp : 4 3 1 11211 ============================ 112120 1 0.5563461947268634E-03 0.7432318647610164E-02 112130 2 0.1795999003206467E-02 0.5799420455610130E-02 11214 Leaving SBLOCK 11215 11216 global array: LU_Q2[1:47,1:1], handle: -984 11217 11218 1 11219 ----------- 11220 1 36.79295 11221 2 43.99307 11222 3 -127.00047 11223 4 -175.05658 11224 5 -0.01655 11225 6 0.01951 11226 7 0.05818 11227 8 -0.06021 11228 9 0.12205 11229 10 0.02995 11230 11 0.08728 11231 12 0.05133 11232 13 0.03965 11233 14 -0.18295 11234 15 0.05829 11235 16 -0.08240 11236 17 -0.05316 11237 18 -0.01701 11238 19 0.00610 11239 20 0.02594 11240 21 -0.00566 11241 22 0.03215 11242 23 -0.01493 11243 24 -0.00348 11244 25 0.02049 11245 26 -0.03185 11246 27 0.01165 11247 28 -0.03842 11248 29 0.03111 11249 30 0.01941 11250 31 -0.03277 11251 32 0.01711 11252 33 0.06615 11253 34 0.05844 11254 35 0.03160 11255 36 0.02368 11256 37 0.04076 11257 38 -0.03365 11258 39 -0.03857 11259 40 -0.02644 11260 41 0.03558 11261 42 0.05690 11262 43 -0.00218 11263 44 0.00056 11264 45 0.00180 11265 46 0.00743 11266 47 0.00580 11267 11268 global array: LU_Q2[1:47,1:1], handle: -984 11269 11270 1 11271 ----------- 11272 1 36.79295 11273 2 43.99307 11274 3 -127.00047 11275 4 -175.05658 11276 5 -0.01655 11277 6 0.01951 11278 7 0.05818 11279 8 -0.06021 11280 9 0.12205 11281 10 0.02995 11282 11 0.08728 11283 12 0.05133 11284 13 0.03965 11285 14 -0.18295 11286 15 0.05829 11287 16 -0.08240 11288 17 -0.05316 11289 18 -0.01701 11290 19 0.00610 11291 20 0.02594 11292 21 -0.00566 11293 22 0.03215 11294 23 -0.01493 11295 24 -0.00348 11296 25 0.02049 11297 26 -0.03185 11298 27 0.01165 11299 28 -0.03842 11300 29 0.03111 11301 30 0.01941 11302 31 -0.03277 11303 32 0.01711 11304 33 0.06615 11305 34 0.05844 11306 35 0.03160 11307 36 0.02368 11308 37 0.04076 11309 38 -0.03365 11310 39 -0.03857 11311 40 -0.02644 11312 41 0.03558 11313 42 0.05690 11314 43 -0.00218 11315 44 0.00056 11316 45 0.00180 11317 46 0.00743 11318 47 0.00580 11319 11320 global array: COMVEC1[1:4,1:1], handle: -987 11321 11322 1 11323 ----------- 11324 1 -0.16359 11325 2 -0.19602 11326 3 0.56706 11327 4 0.78311 11328 Final S-vector 11329 Leaving RASSG3 11330 NSVAR elements of output vector from RASSG3 113310 1 0.6615219879273308E-01 0.5844075509597608E-01 0.3159717954703820E-01 0.2367516423148223E-01 11332 11333 Output vector from MV7 11334 ===================== 11335 11336 global array: COMVEC1[1:4,1:1], handle: -987 11337 11338 1 11339 ----------- 11340 1 -0.16359 11341 2 -0.19602 11342 3 0.56706 11343 4 0.78311 11344 11345 global array: LU_Q2[1:47,1:1], handle: -984 11346 11347 1 11348 ----------- 11349 1 36.79295 11350 2 43.99307 11351 3 -127.00047 11352 4 -175.05658 11353 5 -0.01655 11354 6 0.01951 11355 7 0.05818 11356 8 -0.06021 11357 9 0.12205 11358 10 0.02995 11359 11 0.08728 11360 12 0.05133 11361 13 0.03965 11362 14 -0.18295 11363 15 0.05829 11364 16 -0.08240 11365 17 -0.05316 11366 18 -0.01701 11367 19 0.00610 11368 20 0.02594 11369 21 -0.00566 11370 22 0.03215 11371 23 -0.01493 11372 24 -0.00348 11373 25 0.02049 11374 26 -0.03185 11375 27 0.01165 11376 28 -0.03842 11377 29 0.03111 11378 30 0.01941 11379 31 -0.03277 11380 32 0.01711 11381 33 0.06615 11382 34 0.05844 11383 35 0.03160 11384 36 0.02368 11385 37 0.04076 11386 38 -0.03365 11387 39 -0.03857 11388 40 -0.02644 11389 41 0.03558 11390 42 0.05690 11391 43 -0.00218 11392 44 0.00056 11393 45 0.00180 11394 46 0.00743 11395 47 0.00580 11396 H(QP)P CP accomplished 11397 Copy P space terms to LU_Q1 11398 11399 global array: LU_Q1[1:4,1:1], handle: -985 11400 11401 1 11402 ----------- 11403 1 36.79295 11404 2 43.99307 11405 3 -127.00047 11406 4 -175.05658 11407 11408 global array: LU_Q2[1:47,1:1], handle: -984 11409 11410 1 11411 ----------- 11412 1 36.79295 11413 2 43.99307 11414 3 -127.00047 11415 4 -175.05658 11416 5 -0.01655 11417 6 0.01951 11418 7 0.05818 11419 8 -0.06021 11420 9 0.12205 11421 10 0.02995 11422 11 0.08728 11423 12 0.05133 11424 13 0.03965 11425 14 -0.18295 11426 15 0.05829 11427 16 -0.08240 11428 17 -0.05316 11429 18 -0.01701 11430 19 0.00610 11431 20 0.02594 11432 21 -0.00566 11433 22 0.03215 11434 23 -0.01493 11435 24 -0.00348 11436 25 0.02049 11437 26 -0.03185 11438 27 0.01165 11439 28 -0.03842 11440 29 0.03111 11441 30 0.01941 11442 31 -0.03277 11443 32 0.01711 11444 33 0.06615 11445 34 0.05844 11446 35 0.03160 11447 36 0.02368 11448 37 0.04076 11449 38 -0.03365 11450 39 -0.03857 11451 40 -0.02644 11452 41 0.03558 11453 42 0.05690 11454 43 -0.00218 11455 44 0.00056 11456 45 0.00180 11457 46 0.00743 11458 47 0.00580 11459 HQP CP calculated 11460 Entering CSDIAGM 11461 ================= 11462 IH0_CSF, ICS = 2 2 11463 11464 global array: LU_Q3[1:47,1:1], handle: -983 11465 11466 1 11467 ----------- 11468 1 -223.89030 11469 2 -224.24023 11470 3 -223.81962 11471 4 -223.34448 11472 5 -222.88095 11473 6 -222.70623 11474 7 -222.50487 11475 8 -222.32777 11476 9 -222.52152 11477 10 -222.81007 11478 11 -222.58016 11479 12 -222.92424 11480 13 -222.48073 11481 14 -222.37795 11482 15 -222.12007 11483 16 -222.51942 11484 17 -222.02138 11485 18 -221.80467 11486 19 -221.64654 11487 20 -221.47160 11488 21 -221.31110 11489 22 -221.57071 11490 23 -221.44791 11491 24 -221.28551 11492 25 -221.08451 11493 26 -221.29299 11494 27 -221.08401 11495 28 -220.89554 11496 29 -221.06464 11497 30 -220.66658 11498 31 -220.78455 11499 32 -220.64418 11500 33 -221.34447 11501 34 -221.10319 11502 35 -221.47331 11503 36 -221.01830 11504 37 -220.82141 11505 38 -221.23723 11506 39 -220.75424 11507 40 -221.56933 11508 41 -221.14161 11509 42 -220.65936 11510 43 -221.40788 11511 44 -221.61272 11512 45 -221.38224 11513 46 -221.19639 11514 47 -220.93794 11515 11516 global array: LU_Q2[1:47,1:1], handle: -984 11517 11518 1 11519 ----------- 11520 1 0.00000 11521 2 0.00000 11522 3 0.00000 11523 4 0.00000 11524 5 -0.01116 11525 6 0.01177 11526 7 0.03129 11527 8 -0.02957 11528 9 0.06624 11529 10 0.01927 11530 11 0.04893 11531 12 0.03566 11532 13 0.02105 11533 14 -0.09212 11534 15 0.02598 11535 16 -0.04467 11536 17 -0.02269 11537 18 -0.00665 11538 19 0.00224 11539 20 0.00897 11540 21 -0.00185 11541 22 0.01151 11542 23 -0.00512 11543 24 -0.00113 11544 25 0.00625 11545 26 -0.01037 11546 27 0.00355 11547 28 -0.01108 11548 29 0.00943 11549 30 0.00525 11550 31 -0.00916 11551 32 0.00460 11552 33 0.02191 11553 34 0.01792 11554 35 0.01093 11555 36 0.00708 11556 37 0.01150 11557 38 -0.01076 11558 39 -0.01069 11559 40 -0.00946 11560 41 0.01104 11561 42 0.01536 11562 43 -0.00074 11563 44 0.00020 11564 45 0.00060 11565 46 0.00235 11566 47 0.00169 11567 11568 global array: LU_Q2[1:47,1:1], handle: -984 11569 11570 1 11571 ----------- 11572 1 0.00000 11573 2 0.00000 11574 3 0.00000 11575 4 0.00000 11576 5 -0.01116 11577 6 0.01177 11578 7 0.03129 11579 8 -0.02957 11580 9 0.06624 11581 10 0.01927 11582 11 0.04893 11583 12 0.03566 11584 13 0.02105 11585 14 -0.09212 11586 15 0.02598 11587 16 -0.04467 11588 17 -0.02269 11589 18 -0.00665 11590 19 0.00224 11591 20 0.00897 11592 21 -0.00185 11593 22 0.01151 11594 23 -0.00512 11595 24 -0.00113 11596 25 0.00625 11597 26 -0.01037 11598 27 0.00355 11599 28 -0.01108 11600 29 0.00943 11601 30 0.00525 11602 31 -0.00916 11603 32 0.00460 11604 33 0.02191 11605 34 0.01792 11606 35 0.01093 11607 36 0.00708 11608 37 0.01150 11609 38 -0.01076 11610 39 -0.01069 11611 40 -0.00946 11612 41 0.01104 11613 42 0.01536 11614 43 -0.00074 11615 44 0.00020 11616 45 0.00060 11617 46 0.00235 11618 47 0.00169 11619 Diagonal HQQ is here 11620 Shift : 224.36394481790725 11621 Apres H0M1TD 11622 (HQQ - E)**-1 HQP CP 11623 11624 Information from MV7: 11625 ====================== 11626 11627 Task is SIGMA 11628 Input vector to MV7 11629 =================== 11630 MV7TEST: IATP, IBTP = 1 2 11631 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 11632 ICSM, ISSM = 1 1 11633 KCLBT, KSLBT(a) == 75429849 75429545 11634 WORK(KCLBT): 11635 11636< 1> 4 11637 Output from Z_BLKFO_FOR_CISPACE 11638 ================================ 11639 11640 Generation of blocks and batches for: 11641 Space of state: 1 11642 Symmetry of state: 1 11643 11644 NOCSF = 1 11645 ZTEST: IATP, IBTP = 1 2 11646 Number of blocks 4 11647 Number of batches 1 11648 Number of blocks per batch: 11649 11650< 1> 4 11651 Output from Z_BLKFO_FOR_CISPACE 11652 ================================ 11653 11654 Generation of blocks and batches for: 11655 Space of state: 2 11656 Symmetry of state: 1 11657 11658 NOCSF = 1 11659 ZTEST: IATP, IBTP = 1 2 11660 Number of blocks 16 11661 Number of batches 3 11662 Number of blocks per batch: 11663 11664< 1> 8 3 5 11665 KCLBT, KSLBT(b) == 8 4 11666 WORK(KCLBT): 11667 11668< 1> 8 11669 ================= 11670 RASSG3 speaking: 11671 ================= 11672 RASSG3: NBATS = 1 11673 ITASK = SIGMA 11674 Output from SBLOCK 11675 ================== 11676 IPERTOP = 0 11677 SBLOCK : ISSPC,ICSPC 1 2 11678 LUC in SBLOCK 0 11679 I12 in SBLOCK = 2 11680 Ecore = -219.12036098376865 11681 NBLOCK = 4 11682 ITASK = SIGMA 11683 In SBLOCK after SBLOCKS, IDC = 2 11684 Information from RFTTS 11685 ======================= 11686 Input vector 11687 Batch of blocks 11688 ================= 11689 11690 Number of blocks in batch 4 11691 Iasm iatp ibtp : 1 1 1 11692 ============================ 116930 1 -0.1218234358800755E-03 11694 Iasm iatp ibtp : 4 1 1 11695 ============================ 116960 1 -0.1817338765152621E-01 0.7704611950241479E-02 116970 2 0.7704611950241479E-02 0.5290237110661775E-01 11698 Information from RFTTS 11699 ======================= 11700 Output vector 11701 Batch of blocks 11702 ================= 11703 11704 Number of blocks in batch 4 11705 Iasm iatp ibtp : 1 1 1 11706 ============================ 117070 1 -.1218234E-03 11708 Iasm iatp ibtp : 4 1 1 11709 ============================ 117100 1 -.1817339E-01 117110 2 0.7704612E-02 0.5290237E-01 11712 11713 ======================= 11714 Information from SCDTTS 11715 ======================= 11716 Input vector 11717 Batch of blocks 11718 ================= 11719 11720 Number of blocks in batch 4 11721 Iasm iatp ibtp : 1 1 1 11722 ============================ 117230 1 -.1218234E-03 11724 Iasm iatp ibtp : 4 1 1 11725 ============================ 117260 1 -.1817339E-01 117270 2 0.7704612E-02 0.5290237E-01 11728 Output vector 11729 Batch of blocks 11730 ================= 11731 11732 Number of blocks in batch 4 11733 Iasm iatp ibtp : 1 1 1 11734 ============================ 117350 1 -.1218234E-03 11736 Iasm iatp ibtp : 4 1 1 11737 ============================ 117380 1 -.1817339E-01 117390 2 0.1089597E-01 0.5290237E-01 11740 Leaving SBLOCK 11741 11742 global array: LU_Q3[1:47,1:1], handle: -983 11743 11744 1 11745 ----------- 11746 1 -0.00012 11747 2 -0.01817 11748 3 0.01090 11749 4 0.05290 11750 5 1.48299 11751 6 1.65771 11752 7 1.85908 11753 8 2.03617 11754 9 1.84242 11755 10 1.55388 11756 11 1.78379 11757 12 1.43970 11758 13 1.88321 11759 14 1.98600 11760 15 2.24387 11761 16 1.84453 11762 17 2.34256 11763 18 2.55928 11764 19 2.71741 11765 20 2.89234 11766 21 3.05284 11767 22 2.79324 11768 23 2.91603 11769 24 3.07844 11770 25 3.27944 11771 26 3.07096 11772 27 3.27994 11773 28 3.46840 11774 29 3.29930 11775 30 3.69737 11776 31 3.57939 11777 32 3.71977 11778 33 3.01947 11779 34 3.26076 11780 35 2.89063 11781 36 3.34565 11782 37 3.54254 11783 38 3.12672 11784 39 3.60970 11785 40 2.79461 11786 41 3.22233 11787 42 3.70458 11788 43 2.95607 11789 44 2.75122 11790 45 2.98170 11791 46 3.16755 11792 47 3.42600 11793 11794 global array: LU_Q3[1:47,1:1], handle: -983 11795 11796 1 11797 ----------- 11798 1 -0.00012 11799 2 -0.01817 11800 3 0.01090 11801 4 0.05290 11802 5 1.48299 11803 6 1.65771 11804 7 1.85908 11805 8 2.03617 11806 9 1.84242 11807 10 1.55388 11808 11 1.78379 11809 12 1.43970 11810 13 1.88321 11811 14 1.98600 11812 15 2.24387 11813 16 1.84453 11814 17 2.34256 11815 18 2.55928 11816 19 2.71741 11817 20 2.89234 11818 21 3.05284 11819 22 2.79324 11820 23 2.91603 11821 24 3.07844 11822 25 3.27944 11823 26 3.07096 11824 27 3.27994 11825 28 3.46840 11826 29 3.29930 11827 30 3.69737 11828 31 3.57939 11829 32 3.71977 11830 33 3.01947 11831 34 3.26076 11832 35 2.89063 11833 36 3.34565 11834 37 3.54254 11835 38 3.12672 11836 39 3.60970 11837 40 2.79461 11838 41 3.22233 11839 42 3.70458 11840 43 2.95607 11841 44 2.75122 11842 45 2.98170 11843 46 3.16755 11844 47 3.42600 11845 11846 global array: LU_Q2[1:47,1:1], handle: -984 11847 11848 1 11849 ----------- 11850 1 0.00000 11851 2 0.00000 11852 3 0.00000 11853 4 0.00000 11854 5 -0.01116 11855 6 0.01177 11856 7 0.03129 11857 8 -0.02957 11858 9 0.06624 11859 10 0.01927 11860 11 0.04893 11861 12 0.03566 11862 13 0.02105 11863 14 -0.09212 11864 15 0.02598 11865 16 -0.04467 11866 17 -0.02269 11867 18 -0.00665 11868 19 0.00224 11869 20 0.00897 11870 21 -0.00185 11871 22 0.01151 11872 23 -0.00512 11873 24 -0.00113 11874 25 0.00625 11875 26 -0.01037 11876 27 0.00355 11877 28 -0.01108 11878 29 0.00943 11879 30 0.00525 11880 31 -0.00916 11881 32 0.00460 11882 33 0.02191 11883 34 0.01792 11884 35 0.01093 11885 36 0.00708 11886 37 0.01150 11887 38 -0.01076 11888 39 -0.01069 11889 40 -0.00946 11890 41 0.01104 11891 42 0.01536 11892 43 -0.00074 11893 44 0.00020 11894 45 0.00060 11895 46 0.00235 11896 47 0.00169 11897 Final S-vector 11898 Leaving RASSG3 11899 NSVAR elements of output vector from RASSG3 119000 1 -0.1218234358800755E-03 -0.1817338765152621E-01 0.1089596671285332E-01 0.5290237110661775E-01 11901 11902 Output vector from MV7 11903 ===================== 11904 11905 global array: LU_Q2[1:47,1:1], handle: -984 11906 11907 1 11908 ----------- 11909 1 0.00000 11910 2 0.00000 11911 3 0.00000 11912 4 0.00000 11913 5 -0.01116 11914 6 0.01177 11915 7 0.03129 11916 8 -0.02957 11917 9 0.06624 11918 10 0.01927 11919 11 0.04893 11920 12 0.03566 11921 13 0.02105 11922 14 -0.09212 11923 15 0.02598 11924 16 -0.04467 11925 17 -0.02269 11926 18 -0.00665 11927 19 0.00224 11928 20 0.00897 11929 21 -0.00185 11930 22 0.01151 11931 23 -0.00512 11932 24 -0.00113 11933 25 0.00625 11934 26 -0.01037 11935 27 0.00355 11936 28 -0.01108 11937 29 0.00943 11938 30 0.00525 11939 31 -0.00916 11940 32 0.00460 11941 33 0.02191 11942 34 0.01792 11943 35 0.01093 11944 36 0.00708 11945 37 0.01150 11946 38 -0.01076 11947 39 -0.01069 11948 40 -0.00946 11949 41 0.01104 11950 42 0.01536 11951 43 -0.00074 11952 44 0.00020 11953 45 0.00060 11954 46 0.00235 11955 47 0.00169 11956 11957 global array: LU_Q3[1:47,1:1], handle: -983 11958 11959 1 11960 ----------- 11961 1 -0.00012 11962 2 -0.01817 11963 3 0.01090 11964 4 0.05290 11965 5 1.48299 11966 6 1.65771 11967 7 1.85908 11968 8 2.03617 11969 9 1.84242 11970 10 1.55388 11971 11 1.78379 11972 12 1.43970 11973 13 1.88321 11974 14 1.98600 11975 15 2.24387 11976 16 1.84453 11977 17 2.34256 11978 18 2.55928 11979 19 2.71741 11980 20 2.89234 11981 21 3.05284 11982 22 2.79324 11983 23 2.91603 11984 24 3.07844 11985 25 3.27944 11986 26 3.07096 11987 27 3.27994 11988 28 3.46840 11989 29 3.29930 11990 30 3.69737 11991 31 3.57939 11992 32 3.71977 11993 33 3.01947 11994 34 3.26076 11995 35 2.89063 11996 36 3.34565 11997 37 3.54254 11998 38 3.12672 11999 39 3.60970 12000 40 2.79461 12001 41 3.22233 12002 42 3.70458 12003 43 2.95607 12004 44 2.75122 12005 45 2.98170 12006 46 3.16755 12007 47 3.42600 12008 12009 global array: COMVEC1[1:4,1:1], handle: -987 12010 12011 1 12012 ----------- 12013 1 -0.16359 12014 2 -0.19602 12015 3 0.56706 12016 4 0.78311 12017 12018 global array: COMVEC1[1:4,1:1], handle: -987 12019 12020 1 12021 ----------- 12022 1 -0.16359 12023 2 -0.19602 12024 3 0.56706 12025 4 0.78311 12026 HPQ (HQQ - E)**-1 HQP CP 12027 12028 Information from MV7: 12029 ====================== 12030 12031 Task is SIGMA 12032 Input vector to MV7 12033 =================== 12034 MV7TEST: IATP, IBTP = 1 2 12035 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 12036 ICSM, ISSM = 1 1 12037 KCLBT, KSLBT(a) == 75429849 75429545 12038 WORK(KCLBT): 12039 12040< 1> 8 12041 Output from Z_BLKFO_FOR_CISPACE 12042 ================================ 12043 12044 Generation of blocks and batches for: 12045 Space of state: 1 12046 Symmetry of state: 1 12047 12048 NOCSF = 1 12049 ZTEST: IATP, IBTP = 1 2 12050 Number of blocks 4 12051 Number of batches 1 12052 Number of blocks per batch: 12053 12054< 1> 4 12055 Output from Z_BLKFO_FOR_CISPACE 12056 ================================ 12057 12058 Generation of blocks and batches for: 12059 Space of state: 1 12060 Symmetry of state: 1 12061 12062 NOCSF = 1 12063 ZTEST: IATP, IBTP = 1 2 12064 Number of blocks 4 12065 Number of batches 1 12066 Number of blocks per batch: 12067 12068< 1> 4 12069 KCLBT, KSLBT(b) == 4 4 12070 WORK(KCLBT): 12071 12072< 1> 4 12073 ================= 12074 RASSG3 speaking: 12075 ================= 12076 RASSG3: NBATS = 1 12077 ITASK = SIGMA 12078 Output from SBLOCK 12079 ================== 12080 IPERTOP = 0 12081 SBLOCK : ISSPC,ICSPC 1 1 12082 LUC in SBLOCK 0 12083 I12 in SBLOCK = 2 12084 Ecore = -219.12036098376865 12085 NBLOCK = 4 12086 ITASK = SIGMA 12087 In SBLOCK after SBLOCKS, IDC = 2 12088 Information from RFTTS 12089 ======================= 12090 Input vector 12091 Batch of blocks 12092 ================= 12093 12094 Number of blocks in batch 4 12095 Iasm iatp ibtp : 1 1 1 12096 ============================ 120970 1 0.3679294724145171E+02 12098 Iasm iatp ibtp : 4 1 1 12099 ============================ 121000 1 0.4399306670907156E+02 -0.8980289408087856E+02 121010 2 -0.8980289408087856E+02 -0.1750565802855438E+03 12102 Information from RFTTS 12103 ======================= 12104 Output vector 12105 Batch of blocks 12106 ================= 12107 12108 Number of blocks in batch 4 12109 Iasm iatp ibtp : 1 1 1 12110 ============================ 121110 1 0.3679295E+02 12112 Iasm iatp ibtp : 4 1 1 12113 ============================ 121140 1 0.4399307E+02 121150 2 -.8980289E+02 -.1750566E+03 12116 12117 ======================= 12118 Information from SCDTTS 12119 ======================= 12120 Input vector 12121 Batch of blocks 12122 ================= 12123 12124 Number of blocks in batch 4 12125 Iasm iatp ibtp : 1 1 1 12126 ============================ 121270 1 0.3679295E+02 12128 Iasm iatp ibtp : 4 1 1 12129 ============================ 121300 1 0.4399307E+02 121310 2 -.8980289E+02 -.1750566E+03 12132 Output vector 12133 Batch of blocks 12134 ================= 12135 12136 Number of blocks in batch 4 12137 Iasm iatp ibtp : 1 1 1 12138 ============================ 121390 1 0.3679295E+02 12140 Iasm iatp ibtp : 4 1 1 12141 ============================ 121420 1 0.4399307E+02 121430 2 -.1270005E+03 -.1750566E+03 12144 Leaving SBLOCK 12145 12146 global array: LU_Q1[1:4,1:1], handle: -985 12147 12148 1 12149 ----------- 12150 1 36.79295 12151 2 43.99307 12152 3 -127.00047 12153 4 -175.05658 12154 12155 global array: LU_Q1[1:4,1:1], handle: -985 12156 12157 1 12158 ----------- 12159 1 36.79295 12160 2 43.99307 12161 3 -127.00047 12162 4 -175.05658 12163 12164 global array: COMVEC1[1:4,1:1], handle: -987 12165 12166 1 12167 ----------- 12168 1 -0.16359 12169 2 -0.19602 12170 3 0.56706 12171 4 0.78311 12172 Final S-vector 12173 Leaving RASSG3 12174 NSVAR elements of output vector from RASSG3 121750 1 0.3679294724145171E+02 0.4399306670907156E+02 -0.1270004707495330E+03 -0.1750565802855438E+03 12176 12177 Output vector from MV7 12178 ===================== 12179 12180 global array: LU_Q1[1:4,1:1], handle: -985 12181 12182 1 12183 ----------- 12184 1 36.79295 12185 2 43.99307 12186 3 -127.00047 12187 4 -175.05658 12188 12189 global array: COMVEC2[1:4,1:1], handle: -986 12190 12191 1 12192 ----------- 12193 1 36.79307 12194 2 44.01124 12195 3 -127.01137 12196 4 -175.10948 12197 Summary of allocated global arrays 12198----------------------------------- 12199 array 0 => double precision INT1(1764,1), handle: -1000 12200 (1:1764,1:1) -> 0 12201 array 1 => double precision INT1O(1764,1), handle: -999 12202 (1:1764,1:1) -> 0 12203 array 2 => double precision H1(1764,1), handle: -998 12204 (1:1764,1:1) -> 0 12205 array 3 => double precision H1INA(1764,1), handle: -997 12206 (1:1764,1:1) -> 0 12207 array 4 => double precision FI(1764,1), handle: -996 12208 (1:1764,1:1) -> 0 12209 array 5 => double precision FIO(1764,1), handle: -995 12210 (1:1764,1:1) -> 0 12211 array 6 => double precision FIZ(1764,1), handle: -994 12212 (1:1764,1:1) -> 0 12213 array 7 => double precision FI_AL(1764,1), handle: -993 12214 (1:1764,1:1) -> 0 12215 array 8 => double precision FI_BE(1764,1), handle: -992 12216 (1:1764,1:1) -> 0 12217 array 9 => double precision FIFA(1764,1), handle: -991 12218 (1:1764,1:1) -> 0 12219 array 10 => double precision FA(1764,1), handle: -990 12220 (1:1764,1:1) -> 0 12221 array 11 => double precision FOCK(1764,1), handle: -989 12222 (1:1764,1:1) -> 0 12223 array 12 => double precision TPAM(1764,1), handle: -988 12224 (1:1764,1:1) -> 0 12225 array 13 => double precision COMVEC1(4,1), handle: -987 12226 (1:4,1:1) -> 0 12227 array 14 => double precision COMVEC2(4,1), handle: -986 12228 (1:4,1:1) -> 0 12229 array 15 => double precision LU_Q1(4,1), handle: -985 12230 (1:4,1:1) -> 0 12231 array 16 => double precision LU_Q2(47,1), handle: -984 12232 (1:47,1:1) -> 0 12233 array 17 => double precision LU_Q3(47,1), handle: -983 12234 (1:47,1:1) -> 0 12235 12236 12237 12238 global array: COMVEC1[1:4,1:1], handle: -987 12239 12240 1 12241 ----------- 12242 1 -0.16359 12243 2 -0.19602 12244 3 0.56706 12245 4 0.78311 12246 12247 global array: COMVEC2[1:4,1:1], handle: -986 12248 12249 1 12250 ----------- 12251 1 36.79307 12252 2 44.01124 12253 3 -127.01137 12254 4 -175.10948 12255 HPP CP: 12256 Sigma vector from AKBKSIGMA: 12257 Leaving AKBKSIGMA 12258 *** VOGs REGROUP *** 12259 CB -987 12260 HCB -986 12261 KVEC3 75097489 12262 DeBuG!!! 12263 12264 global array: COMVEC1[1:4,1:1], handle: -987 12265 12266 1 12267 ----------- 12268 1 -0.86378 12269 2 -0.43487 12270 3 -0.05696 12271 4 -0.24804 12272 12273 global array: COMVEC1[1:4,1:1], handle: -987 12274 12275 1 12276 ----------- 12277 1 -0.86378 12278 2 -0.43487 12279 3 -0.05696 12280 4 -0.24804 12281 Information from AKBKSIGMA 12282 ========================== 12283 12284 LUC, LUHC = 0 0 12285 NSDP, NSDQ = 4 43 12286 Input vector to AKBKSIGMA 12287 12288 Information from MV7: 12289 ====================== 12290 12291 Task is SIGMA 12292 Input vector to MV7 12293 =================== 12294 MV7TEST: IATP, IBTP = 1 2 12295 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 12296 ICSM, ISSM = 1 1 12297 KCLBT, KSLBT(a) == 75429849 75429545 12298 WORK(KCLBT): 12299 12300< 1> 4 12301 Output from Z_BLKFO_FOR_CISPACE 12302 ================================ 12303 12304 Generation of blocks and batches for: 12305 Space of state: 2 12306 Symmetry of state: 1 12307 12308 NOCSF = 1 12309 ZTEST: IATP, IBTP = 1 2 12310 Number of blocks 16 12311 Number of batches 3 12312 Number of blocks per batch: 12313 12314< 1> 8 3 5 12315 Output from Z_BLKFO_FOR_CISPACE 12316 ================================ 12317 12318 Generation of blocks and batches for: 12319 Space of state: 1 12320 Symmetry of state: 1 12321 12322 NOCSF = 1 12323 ZTEST: IATP, IBTP = 1 2 12324 Number of blocks 4 12325 Number of batches 1 12326 Number of blocks per batch: 12327 12328< 1> 4 12329 KCLBT, KSLBT(b) == 4 8 12330 WORK(KCLBT): 12331 12332< 1> 4 12333 ================= 12334 RASSG3 speaking: 12335 ================= 12336 RASSG3: NBATS = 3 12337 ITASK = SIGMA 12338 Output from SBLOCK 12339 ================== 12340 IPERTOP = 0 12341 SBLOCK : ISSPC,ICSPC 2 1 12342 LUC in SBLOCK 0 12343 I12 in SBLOCK = 2 12344 Ecore = -219.12036098376865 12345 NBLOCK = 8 12346 ITASK = SIGMA 12347 In SBLOCK after SBLOCKS, IDC = 2 12348 Information from RFTTS 12349 ======================= 12350 Input vector 12351 Batch of blocks 12352 ================= 12353 12354 Number of blocks in batch 8 12355 Iasm iatp ibtp : 1 1 1 12356 ============================ 123570 1 0.1932676786455499E+03 12358 Iasm iatp ibtp : 4 1 1 12359 ============================ 123600 1 0.9731675140267259E+02 0.8940162746539212E+01 123610 2 0.8940162746539212E+01 0.5524774571268173E+02 12362 Iasm iatp ibtp : 1 2 1 12363 ============================ 123640 1 -0.1054957195201597E+00 123650 2 0.1169271000676528E+00 123660 3 -0.5189087967388414E-01 123670 4 0.1864546827584644E-01 123680 5 -0.1965139034121087E-01 12369 Iasm iatp ibtp : 4 2 1 12370 ============================ 123710 1 -0.1703875766088544E-01 0.2571544511313716E-01 123720 2 0.4942250968386605E-02 -0.3814346055246975E-01 123730 3 0.1095330902343113E+00 0.5092114735640493E-01 123740 4 0.3126975701519406E-01 0.4237455109316438E-01 12375 Information from RFTTS 12376 ======================= 12377 Output vector 12378 Batch of blocks 12379 ================= 12380 12381 Number of blocks in batch 8 12382 Iasm iatp ibtp : 1 1 1 12383 ============================ 123840 1 0.1932677E+03 12385 Iasm iatp ibtp : 4 1 1 12386 ============================ 123870 1 0.9731675E+02 123880 2 0.8940163E+01 0.5524775E+02 12389 Iasm iatp ibtp : 1 2 1 12390 ============================ 123910 1 -0.1054957195201597E+00 123920 2 0.1169271000676528E+00 123930 3 -0.5189087967388414E-01 123940 4 0.1864546827584644E-01 123950 5 -0.1965139034121087E-01 12396 Iasm iatp ibtp : 4 2 1 12397 ============================ 123980 1 -0.1703875766088544E-01 0.2571544511313716E-01 123990 2 0.4942250968386605E-02 -0.3814346055246975E-01 124000 3 0.1095330902343113E+00 0.5092114735640493E-01 124010 4 0.3126975701519406E-01 0.4237455109316438E-01 12402 12403 ======================= 12404 Information from SCDTTS 12405 ======================= 12406 Input vector 12407 Batch of blocks 12408 ================= 12409 12410 Number of blocks in batch 8 12411 Iasm iatp ibtp : 1 1 1 12412 ============================ 124130 1 0.1932677E+03 12414 Iasm iatp ibtp : 4 1 1 12415 ============================ 124160 1 0.9731675E+02 124170 2 0.8940163E+01 0.5524775E+02 12418 Iasm iatp ibtp : 1 2 1 12419 ============================ 124200 1 -0.1054957195201597E+00 124210 2 0.1169271000676528E+00 124220 3 -0.5189087967388414E-01 124230 4 0.1864546827584644E-01 124240 5 -0.1965139034121087E-01 12425 Iasm iatp ibtp : 4 2 1 12426 ============================ 124270 1 -0.1703875766088544E-01 0.2571544511313716E-01 124280 2 0.4942250968386605E-02 -0.3814346055246975E-01 124290 3 0.1095330902343113E+00 0.5092114735640493E-01 124300 4 0.3126975701519406E-01 0.4237455109316438E-01 12431 Output vector 12432 Batch of blocks 12433 ================= 12434 12435 Number of blocks in batch 8 12436 Iasm iatp ibtp : 1 1 1 12437 ============================ 124380 1 0.1932677E+03 12439 Iasm iatp ibtp : 4 1 1 12440 ============================ 124410 1 0.9731675E+02 124420 2 0.1264330E+02 0.5524775E+02 12443 Iasm iatp ibtp : 1 2 1 12444 ============================ 124450 1 -0.1491934773177179E+00 124460 2 0.1653598907246306E+00 124470 3 -0.7338478579827733E-01 124480 4 0.2636867411249933E-01 124490 5 -0.2779126274002806E-01 12450 Iasm iatp ibtp : 4 2 1 12451 ============================ 124520 1 -0.2409644217001266E-01 0.3636713124145950E-01 124530 2 0.6989398348143900E-02 -0.5394299922914588E-01 124540 3 0.1549031817379991E+00 0.7201337720302674E-01 124550 4 0.4422211446299868E-01 0.5992666485542472E-01 12456 Leaving SBLOCK 12457 Output from SBLOCK 12458 ================== 12459 IPERTOP = 0 12460 SBLOCK : ISSPC,ICSPC 2 1 12461 LUC in SBLOCK 0 12462 I12 in SBLOCK = 2 12463 Ecore = -219.12036098376865 12464 NBLOCK = 3 12465 ITASK = SIGMA 12466 In SBLOCK after SBLOCKS, IDC = 2 12467 Information from RFTTS 12468 ======================= 12469 Input vector 12470 Batch of blocks 12471 ================= 12472 12473 Number of blocks in batch 3 12474 Iasm iatp ibtp : 1 2 2 12475 ============================ 124760 1 -0.7119305900727876E-01 0.5532455842284625E-02 0.2995664259839731E-01 0.4083986976888344E-01 12477 0.1071173067480167E-01 124780 2 0.5532455842284625E-02 -0.5931373939109542E-01 0.4897939225928730E-01 0.6317129709219039E-02 12479 -0.9811022097787813E-02 124800 3 0.2995664259839731E-01 0.4897939225928730E-01 -0.7439447467675506E-01 -0.1756930417764275E-01 12481 -0.9446562825117669E-02 124820 4 0.4083986976888344E-01 0.6317129709219039E-02 -0.1756930417764275E-01 -0.4012305007465691E-01 12483 0.9643373489053400E-02 124840 5 0.1071173067480167E-01 -0.9811022097787813E-02 -0.9446562825117669E-02 0.9643373489053400E-02 12485 -0.2553713492312868E-01 12486 Information from RFTTS 12487 ======================= 12488 Output vector 12489 Batch of blocks 12490 ================= 12491 12492 Number of blocks in batch 3 12493 Iasm iatp ibtp : 1 2 2 12494 ============================ 124950 1 -.7119306E-01 124960 2 0.5532456E-02 -.5931374E-01 124970 3 0.2995664E-01 0.4897939E-01 -.7439447E-01 124980 4 0.4083987E-01 0.6317130E-02 -.1756930E-01 -.4012305E-01 124990 5 0.1071173E-01 -.9811022E-02 -.9446563E-02 0.9643373E-02 -.2553713E-01 12500 12501 12502 ======================= 12503 Information from SCDTTS 12504 ======================= 12505 Input vector 12506 Batch of blocks 12507 ================= 12508 12509 Number of blocks in batch 3 12510 Iasm iatp ibtp : 1 2 2 12511 ============================ 125120 1 -.7119306E-01 125130 2 0.5532456E-02 -.5931374E-01 125140 3 0.2995664E-01 0.4897939E-01 -.7439447E-01 125150 4 0.4083987E-01 0.6317130E-02 -.1756930E-01 -.4012305E-01 125160 5 0.1071173E-01 -.9811022E-02 -.9446563E-02 0.9643373E-02 -.2553713E-01 12517 12518 Output vector 12519 Batch of blocks 12520 ================= 12521 12522 Number of blocks in batch 3 12523 Iasm iatp ibtp : 1 2 2 12524 ============================ 125250 1 -.7119306E-01 125260 2 0.7824074E-02 -.5931374E-01 125270 3 0.4236509E-01 0.6926732E-01 -.7439447E-01 125280 4 0.5775630E-01 0.8933771E-02 -.2484675E-01 -.4012305E-01 125290 5 0.1514867E-01 -.1387488E-01 -.1335946E-01 0.1363779E-01 -.2553713E-01 12530 12531 Leaving SBLOCK 12532 Output from SBLOCK 12533 ================== 12534 IPERTOP = 0 12535 SBLOCK : ISSPC,ICSPC 2 1 12536 LUC in SBLOCK 0 12537 I12 in SBLOCK = 2 12538 Ecore = -219.12036098376865 12539 NBLOCK = 5 12540 ITASK = SIGMA 12541 In SBLOCK after SBLOCKS, IDC = 2 12542 Information from RFTTS 12543 ======================= 12544 Input vector 12545 Batch of blocks 12546 ================= 12547 12548 Number of blocks in batch 5 12549 Iasm iatp ibtp : 4 2 2 12550 ============================ 125510 1 -0.5306236214327874E-01 -0.1850952982821866E-01 0.1335352856939666E-01 -0.8278448535842229E-02 12552 125530 2 -0.1850952982821866E-01 -0.2981845895227665E-01 -0.8743651819279526E-02 0.1076295705129298E-01 12554 125550 3 0.1335352856939666E-01 -0.8743651819279526E-02 -0.9260625042282106E-01 -0.3616155643959635E-01 12556 125570 4 -0.8278448535842229E-02 0.1076295705129298E-01 -0.3616155643959635E-01 -0.4287502751869500E-01 12558 12559 Iasm iatp ibtp : 1 3 1 12560 ============================ 125610 1 -0.8139522490403854E-02 12562 Iasm iatp ibtp : 4 3 1 12563 ============================ 125640 1 -0.2641797894594984E-02 -0.1168114289275440E-02 125650 2 -0.1067370278508288E-02 -0.1119583562239584E-02 12566 Information from RFTTS 12567 ======================= 12568 Output vector 12569 Batch of blocks 12570 ================= 12571 12572 Number of blocks in batch 5 12573 Iasm iatp ibtp : 4 2 2 12574 ============================ 125750 1 -.5306236E-01 125760 2 -.1850953E-01 -.2981846E-01 125770 3 0.1335353E-01 -.8743652E-02 -.9260625E-01 125780 4 -.8278449E-02 0.1076296E-01 -.3616156E-01 -.4287503E-01 12579 Iasm iatp ibtp : 1 3 1 12580 ============================ 125810 1 -0.8139522490403854E-02 12582 Iasm iatp ibtp : 4 3 1 12583 ============================ 125840 1 -0.2641797894594984E-02 -0.1168114289275440E-02 125850 2 -0.1067370278508288E-02 -0.1119583562239584E-02 12586 12587 ======================= 12588 Information from SCDTTS 12589 ======================= 12590 Input vector 12591 Batch of blocks 12592 ================= 12593 12594 Number of blocks in batch 5 12595 Iasm iatp ibtp : 4 2 2 12596 ============================ 125970 1 -.5306236E-01 125980 2 -.1850953E-01 -.2981846E-01 125990 3 0.1335353E-01 -.8743652E-02 -.9260625E-01 126000 4 -.8278449E-02 0.1076296E-01 -.3616156E-01 -.4287503E-01 12601 Iasm iatp ibtp : 1 3 1 12602 ============================ 126030 1 -0.8139522490403854E-02 12604 Iasm iatp ibtp : 4 3 1 12605 ============================ 126060 1 -0.2641797894594984E-02 -0.1168114289275440E-02 126070 2 -0.1067370278508288E-02 -0.1119583562239584E-02 12608 Output vector 12609 Batch of blocks 12610 ================= 12611 12612 Number of blocks in batch 5 12613 Iasm iatp ibtp : 4 2 2 12614 ============================ 126150 1 -.5306236E-01 126160 2 -.2617643E-01 -.2981846E-01 126170 3 0.1888474E-01 -.1236539E-01 -.9260625E-01 126180 4 -.1170749E-01 0.1522112E-01 -.5114016E-01 -.4287503E-01 12619 Iasm iatp ibtp : 1 3 1 12620 ============================ 126210 1 -0.1151102309716996E-01 12622 Iasm iatp ibtp : 4 3 1 12623 ============================ 126240 1 -0.3736066411584915E-02 -0.1651963070295136E-02 126250 2 -0.1509489523940369E-02 -0.1583330257929202E-02 12626 Leaving SBLOCK 12627 12628 global array: LU_Q2[1:47,1:1], handle: -984 12629 12630 1 12631 ----------- 12632 1 193.26768 12633 2 97.31675 12634 3 12.64330 12635 4 55.24775 12636 5 -0.14919 12637 6 0.16536 12638 7 -0.07338 12639 8 0.02637 12640 9 -0.02779 12641 10 -0.02410 12642 11 0.00699 12643 12 0.15490 12644 13 0.04422 12645 14 0.03637 12646 15 -0.05394 12647 16 0.07201 12648 17 0.05993 12649 18 -0.07119 12650 19 0.00782 12651 20 0.04237 12652 21 0.05776 12653 22 0.01515 12654 23 -0.05931 12655 24 0.06927 12656 25 0.00893 12657 26 -0.01387 12658 27 -0.07439 12659 28 -0.02485 12660 29 -0.01336 12661 30 -0.04012 12662 31 0.01364 12663 32 -0.02554 12664 33 -0.05306 12665 34 -0.02618 12666 35 0.01888 12667 36 -0.01171 12668 37 -0.02982 12669 38 -0.01237 12670 39 0.01522 12671 40 -0.09261 12672 41 -0.05114 12673 42 -0.04288 12674 43 -0.01151 12675 44 -0.00374 12676 45 -0.00151 12677 46 -0.00165 12678 47 -0.00158 12679 12680 global array: LU_Q2[1:47,1:1], handle: -984 12681 12682 1 12683 ----------- 12684 1 193.26768 12685 2 97.31675 12686 3 12.64330 12687 4 55.24775 12688 5 -0.14919 12689 6 0.16536 12690 7 -0.07338 12691 8 0.02637 12692 9 -0.02779 12693 10 -0.02410 12694 11 0.00699 12695 12 0.15490 12696 13 0.04422 12697 14 0.03637 12698 15 -0.05394 12699 16 0.07201 12700 17 0.05993 12701 18 -0.07119 12702 19 0.00782 12703 20 0.04237 12704 21 0.05776 12705 22 0.01515 12706 23 -0.05931 12707 24 0.06927 12708 25 0.00893 12709 26 -0.01387 12710 27 -0.07439 12711 28 -0.02485 12712 29 -0.01336 12713 30 -0.04012 12714 31 0.01364 12715 32 -0.02554 12716 33 -0.05306 12717 34 -0.02618 12718 35 0.01888 12719 36 -0.01171 12720 37 -0.02982 12721 38 -0.01237 12722 39 0.01522 12723 40 -0.09261 12724 41 -0.05114 12725 42 -0.04288 12726 43 -0.01151 12727 44 -0.00374 12728 45 -0.00151 12729 46 -0.00165 12730 47 -0.00158 12731 12732 global array: COMVEC1[1:4,1:1], handle: -987 12733 12734 1 12735 ----------- 12736 1 -0.86378 12737 2 -0.43487 12738 3 -0.05696 12739 4 -0.24804 12740 Final S-vector 12741 Leaving RASSG3 12742 NSVAR elements of output vector from RASSG3 127430 1 -0.5306236214327873E-01 -0.2617642811621618E-01 0.1888474120837735E-01 -0.1170749419479577E-01 12744 12745 Output vector from MV7 12746 ===================== 12747 12748 global array: COMVEC1[1:4,1:1], handle: -987 12749 12750 1 12751 ----------- 12752 1 -0.86378 12753 2 -0.43487 12754 3 -0.05696 12755 4 -0.24804 12756 12757 global array: LU_Q2[1:47,1:1], handle: -984 12758 12759 1 12760 ----------- 12761 1 193.26768 12762 2 97.31675 12763 3 12.64330 12764 4 55.24775 12765 5 -0.14919 12766 6 0.16536 12767 7 -0.07338 12768 8 0.02637 12769 9 -0.02779 12770 10 -0.02410 12771 11 0.00699 12772 12 0.15490 12773 13 0.04422 12774 14 0.03637 12775 15 -0.05394 12776 16 0.07201 12777 17 0.05993 12778 18 -0.07119 12779 19 0.00782 12780 20 0.04237 12781 21 0.05776 12782 22 0.01515 12783 23 -0.05931 12784 24 0.06927 12785 25 0.00893 12786 26 -0.01387 12787 27 -0.07439 12788 28 -0.02485 12789 29 -0.01336 12790 30 -0.04012 12791 31 0.01364 12792 32 -0.02554 12793 33 -0.05306 12794 34 -0.02618 12795 35 0.01888 12796 36 -0.01171 12797 37 -0.02982 12798 38 -0.01237 12799 39 0.01522 12800 40 -0.09261 12801 41 -0.05114 12802 42 -0.04288 12803 43 -0.01151 12804 44 -0.00374 12805 45 -0.00151 12806 46 -0.00165 12807 47 -0.00158 12808 H(QP)P CP accomplished 12809 Copy P space terms to LU_Q1 12810 12811 global array: LU_Q1[1:4,1:1], handle: -985 12812 12813 1 12814 ----------- 12815 1 193.26768 12816 2 97.31675 12817 3 12.64330 12818 4 55.24775 12819 12820 global array: LU_Q2[1:47,1:1], handle: -984 12821 12822 1 12823 ----------- 12824 1 193.26768 12825 2 97.31675 12826 3 12.64330 12827 4 55.24775 12828 5 -0.14919 12829 6 0.16536 12830 7 -0.07338 12831 8 0.02637 12832 9 -0.02779 12833 10 -0.02410 12834 11 0.00699 12835 12 0.15490 12836 13 0.04422 12837 14 0.03637 12838 15 -0.05394 12839 16 0.07201 12840 17 0.05993 12841 18 -0.07119 12842 19 0.00782 12843 20 0.04237 12844 21 0.05776 12845 22 0.01515 12846 23 -0.05931 12847 24 0.06927 12848 25 0.00893 12849 26 -0.01387 12850 27 -0.07439 12851 28 -0.02485 12852 29 -0.01336 12853 30 -0.04012 12854 31 0.01364 12855 32 -0.02554 12856 33 -0.05306 12857 34 -0.02618 12858 35 0.01888 12859 36 -0.01171 12860 37 -0.02982 12861 38 -0.01237 12862 39 0.01522 12863 40 -0.09261 12864 41 -0.05114 12865 42 -0.04288 12866 43 -0.01151 12867 44 -0.00374 12868 45 -0.00151 12869 46 -0.00165 12870 47 -0.00158 12871 HQP CP calculated 12872 Entering CSDIAGM 12873 ================= 12874 IH0_CSF, ICS = 2 2 12875 12876 global array: LU_Q3[1:47,1:1], handle: -983 12877 12878 1 12879 ----------- 12880 1 -223.89030 12881 2 -224.24023 12882 3 -223.81962 12883 4 -223.34448 12884 5 -222.88095 12885 6 -222.70623 12886 7 -222.50487 12887 8 -222.32777 12888 9 -222.52152 12889 10 -222.81007 12890 11 -222.58016 12891 12 -222.92424 12892 13 -222.48073 12893 14 -222.37795 12894 15 -222.12007 12895 16 -222.51942 12896 17 -222.02138 12897 18 -221.80467 12898 19 -221.64654 12899 20 -221.47160 12900 21 -221.31110 12901 22 -221.57071 12902 23 -221.44791 12903 24 -221.28551 12904 25 -221.08451 12905 26 -221.29299 12906 27 -221.08401 12907 28 -220.89554 12908 29 -221.06464 12909 30 -220.66658 12910 31 -220.78455 12911 32 -220.64418 12912 33 -221.34447 12913 34 -221.10319 12914 35 -221.47331 12915 36 -221.01830 12916 37 -220.82141 12917 38 -221.23723 12918 39 -220.75424 12919 40 -221.56933 12920 41 -221.14161 12921 42 -220.65936 12922 43 -221.40788 12923 44 -221.61272 12924 45 -221.38224 12925 46 -221.19639 12926 47 -220.93794 12927 12928 global array: LU_Q2[1:47,1:1], handle: -984 12929 12930 1 12931 ----------- 12932 1 0.00000 12933 2 0.00000 12934 3 0.00000 12935 4 0.00000 12936 5 -0.10060 12937 6 0.09975 12938 7 -0.03947 12939 8 0.01295 12940 9 -0.01508 12941 10 -0.01551 12942 11 0.00392 12943 12 0.10759 12944 13 0.02348 12945 14 0.01831 12946 15 -0.02404 12947 16 0.03904 12948 17 0.02558 12949 18 -0.02782 12950 19 0.00288 12951 20 0.01465 12952 21 0.01892 12953 22 0.00542 12954 23 -0.02034 12955 24 0.02250 12956 25 0.00272 12957 26 -0.00452 12958 27 -0.02268 12959 28 -0.00716 12960 29 -0.00405 12961 30 -0.01085 12962 31 0.00381 12963 32 -0.00687 12964 33 -0.01757 12965 34 -0.00803 12966 35 0.00653 12967 36 -0.00350 12968 37 -0.00842 12969 38 -0.00395 12970 39 0.00422 12971 40 -0.03314 12972 41 -0.01587 12973 42 -0.01157 12974 43 -0.00389 12975 44 -0.00136 12976 45 -0.00051 12977 46 -0.00052 12978 47 -0.00046 12979 12980 global array: LU_Q2[1:47,1:1], handle: -984 12981 12982 1 12983 ----------- 12984 1 0.00000 12985 2 0.00000 12986 3 0.00000 12987 4 0.00000 12988 5 -0.10060 12989 6 0.09975 12990 7 -0.03947 12991 8 0.01295 12992 9 -0.01508 12993 10 -0.01551 12994 11 0.00392 12995 12 0.10759 12996 13 0.02348 12997 14 0.01831 12998 15 -0.02404 12999 16 0.03904 13000 17 0.02558 13001 18 -0.02782 13002 19 0.00288 13003 20 0.01465 13004 21 0.01892 13005 22 0.00542 13006 23 -0.02034 13007 24 0.02250 13008 25 0.00272 13009 26 -0.00452 13010 27 -0.02268 13011 28 -0.00716 13012 29 -0.00405 13013 30 -0.01085 13014 31 0.00381 13015 32 -0.00687 13016 33 -0.01757 13017 34 -0.00803 13018 35 0.00653 13019 36 -0.00350 13020 37 -0.00842 13021 38 -0.00395 13022 39 0.00422 13023 40 -0.03314 13024 41 -0.01587 13025 42 -0.01157 13026 43 -0.00389 13027 44 -0.00136 13028 45 -0.00051 13029 46 -0.00052 13030 47 -0.00046 13031 Diagonal HQQ is here 13032 Shift : 224.36394481790725 13033 Apres H0M1TD 13034 (HQQ - E)**-1 HQP CP 13035 13036 Information from MV7: 13037 ====================== 13038 13039 Task is SIGMA 13040 Input vector to MV7 13041 =================== 13042 MV7TEST: IATP, IBTP = 1 2 13043 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 13044 ICSM, ISSM = 1 1 13045 KCLBT, KSLBT(a) == 75429849 75429545 13046 WORK(KCLBT): 13047 13048< 1> 4 13049 Output from Z_BLKFO_FOR_CISPACE 13050 ================================ 13051 13052 Generation of blocks and batches for: 13053 Space of state: 1 13054 Symmetry of state: 1 13055 13056 NOCSF = 1 13057 ZTEST: IATP, IBTP = 1 2 13058 Number of blocks 4 13059 Number of batches 1 13060 Number of blocks per batch: 13061 13062< 1> 4 13063 Output from Z_BLKFO_FOR_CISPACE 13064 ================================ 13065 13066 Generation of blocks and batches for: 13067 Space of state: 2 13068 Symmetry of state: 1 13069 13070 NOCSF = 1 13071 ZTEST: IATP, IBTP = 1 2 13072 Number of blocks 16 13073 Number of batches 3 13074 Number of blocks per batch: 13075 13076< 1> 8 3 5 13077 KCLBT, KSLBT(b) == 8 4 13078 WORK(KCLBT): 13079 13080< 1> 8 13081 ================= 13082 RASSG3 speaking: 13083 ================= 13084 RASSG3: NBATS = 1 13085 ITASK = SIGMA 13086 Output from SBLOCK 13087 ================== 13088 IPERTOP = 0 13089 SBLOCK : ISSPC,ICSPC 1 2 13090 LUC in SBLOCK 0 13091 I12 in SBLOCK = 2 13092 Ecore = -219.12036098376865 13093 NBLOCK = 4 13094 ITASK = SIGMA 13095 In SBLOCK after SBLOCKS, IDC = 2 13096 Information from RFTTS 13097 ======================= 13098 Input vector 13099 Batch of blocks 13100 ================= 13101 13102 Number of blocks in batch 4 13103 Iasm iatp ibtp : 1 1 1 13104 ============================ 131050 1 -0.6578857454602813E-01 13106 Iasm iatp ibtp : 4 1 1 13107 ============================ 131080 1 -0.2826072337691126E-01 -0.6853854544559897E-02 131090 2 -0.6853854544559897E-02 -0.2112043081021066E-01 13110 Information from RFTTS 13111 ======================= 13112 Output vector 13113 Batch of blocks 13114 ================= 13115 13116 Number of blocks in batch 4 13117 Iasm iatp ibtp : 1 1 1 13118 ============================ 131190 1 -.6578857E-01 13120 Iasm iatp ibtp : 4 1 1 13121 ============================ 131220 1 -.2826072E-01 131230 2 -.6853855E-02 -.2112043E-01 13124 13125 ======================= 13126 Information from SCDTTS 13127 ======================= 13128 Input vector 13129 Batch of blocks 13130 ================= 13131 13132 Number of blocks in batch 4 13133 Iasm iatp ibtp : 1 1 1 13134 ============================ 131350 1 -.6578857E-01 13136 Iasm iatp ibtp : 4 1 1 13137 ============================ 131380 1 -.2826072E-01 131390 2 -.6853855E-02 -.2112043E-01 13140 Output vector 13141 Batch of blocks 13142 ================= 13143 13144 Number of blocks in batch 4 13145 Iasm iatp ibtp : 1 1 1 13146 ============================ 131470 1 -.6578857E-01 13148 Iasm iatp ibtp : 4 1 1 13149 ============================ 131500 1 -.2826072E-01 131510 2 -.9692814E-02 -.2112043E-01 13152 Leaving SBLOCK 13153 13154 global array: LU_Q3[1:47,1:1], handle: -983 13155 13156 1 13157 ----------- 13158 1 -0.06579 13159 2 -0.02826 13160 3 -0.00969 13161 4 -0.02112 13162 5 1.48299 13163 6 1.65771 13164 7 1.85908 13165 8 2.03617 13166 9 1.84242 13167 10 1.55388 13168 11 1.78379 13169 12 1.43970 13170 13 1.88321 13171 14 1.98600 13172 15 2.24387 13173 16 1.84453 13174 17 2.34256 13175 18 2.55928 13176 19 2.71741 13177 20 2.89234 13178 21 3.05284 13179 22 2.79324 13180 23 2.91603 13181 24 3.07844 13182 25 3.27944 13183 26 3.07096 13184 27 3.27994 13185 28 3.46840 13186 29 3.29930 13187 30 3.69737 13188 31 3.57939 13189 32 3.71977 13190 33 3.01947 13191 34 3.26076 13192 35 2.89063 13193 36 3.34565 13194 37 3.54254 13195 38 3.12672 13196 39 3.60970 13197 40 2.79461 13198 41 3.22233 13199 42 3.70458 13200 43 2.95607 13201 44 2.75122 13202 45 2.98170 13203 46 3.16755 13204 47 3.42600 13205 13206 global array: LU_Q3[1:47,1:1], handle: -983 13207 13208 1 13209 ----------- 13210 1 -0.06579 13211 2 -0.02826 13212 3 -0.00969 13213 4 -0.02112 13214 5 1.48299 13215 6 1.65771 13216 7 1.85908 13217 8 2.03617 13218 9 1.84242 13219 10 1.55388 13220 11 1.78379 13221 12 1.43970 13222 13 1.88321 13223 14 1.98600 13224 15 2.24387 13225 16 1.84453 13226 17 2.34256 13227 18 2.55928 13228 19 2.71741 13229 20 2.89234 13230 21 3.05284 13231 22 2.79324 13232 23 2.91603 13233 24 3.07844 13234 25 3.27944 13235 26 3.07096 13236 27 3.27994 13237 28 3.46840 13238 29 3.29930 13239 30 3.69737 13240 31 3.57939 13241 32 3.71977 13242 33 3.01947 13243 34 3.26076 13244 35 2.89063 13245 36 3.34565 13246 37 3.54254 13247 38 3.12672 13248 39 3.60970 13249 40 2.79461 13250 41 3.22233 13251 42 3.70458 13252 43 2.95607 13253 44 2.75122 13254 45 2.98170 13255 46 3.16755 13256 47 3.42600 13257 13258 global array: LU_Q2[1:47,1:1], handle: -984 13259 13260 1 13261 ----------- 13262 1 0.00000 13263 2 0.00000 13264 3 0.00000 13265 4 0.00000 13266 5 -0.10060 13267 6 0.09975 13268 7 -0.03947 13269 8 0.01295 13270 9 -0.01508 13271 10 -0.01551 13272 11 0.00392 13273 12 0.10759 13274 13 0.02348 13275 14 0.01831 13276 15 -0.02404 13277 16 0.03904 13278 17 0.02558 13279 18 -0.02782 13280 19 0.00288 13281 20 0.01465 13282 21 0.01892 13283 22 0.00542 13284 23 -0.02034 13285 24 0.02250 13286 25 0.00272 13287 26 -0.00452 13288 27 -0.02268 13289 28 -0.00716 13290 29 -0.00405 13291 30 -0.01085 13292 31 0.00381 13293 32 -0.00687 13294 33 -0.01757 13295 34 -0.00803 13296 35 0.00653 13297 36 -0.00350 13298 37 -0.00842 13299 38 -0.00395 13300 39 0.00422 13301 40 -0.03314 13302 41 -0.01587 13303 42 -0.01157 13304 43 -0.00389 13305 44 -0.00136 13306 45 -0.00051 13307 46 -0.00052 13308 47 -0.00046 13309 Final S-vector 13310 Leaving RASSG3 13311 NSVAR elements of output vector from RASSG3 133120 1 -0.6578857454602813E-01 -0.2826072337691125E-01 -0.9692814051449079E-02 -0.2112043081021066E-01 13313 13314 Output vector from MV7 13315 ===================== 13316 13317 global array: LU_Q2[1:47,1:1], handle: -984 13318 13319 1 13320 ----------- 13321 1 0.00000 13322 2 0.00000 13323 3 0.00000 13324 4 0.00000 13325 5 -0.10060 13326 6 0.09975 13327 7 -0.03947 13328 8 0.01295 13329 9 -0.01508 13330 10 -0.01551 13331 11 0.00392 13332 12 0.10759 13333 13 0.02348 13334 14 0.01831 13335 15 -0.02404 13336 16 0.03904 13337 17 0.02558 13338 18 -0.02782 13339 19 0.00288 13340 20 0.01465 13341 21 0.01892 13342 22 0.00542 13343 23 -0.02034 13344 24 0.02250 13345 25 0.00272 13346 26 -0.00452 13347 27 -0.02268 13348 28 -0.00716 13349 29 -0.00405 13350 30 -0.01085 13351 31 0.00381 13352 32 -0.00687 13353 33 -0.01757 13354 34 -0.00803 13355 35 0.00653 13356 36 -0.00350 13357 37 -0.00842 13358 38 -0.00395 13359 39 0.00422 13360 40 -0.03314 13361 41 -0.01587 13362 42 -0.01157 13363 43 -0.00389 13364 44 -0.00136 13365 45 -0.00051 13366 46 -0.00052 13367 47 -0.00046 13368 13369 global array: LU_Q3[1:47,1:1], handle: -983 13370 13371 1 13372 ----------- 13373 1 -0.06579 13374 2 -0.02826 13375 3 -0.00969 13376 4 -0.02112 13377 5 1.48299 13378 6 1.65771 13379 7 1.85908 13380 8 2.03617 13381 9 1.84242 13382 10 1.55388 13383 11 1.78379 13384 12 1.43970 13385 13 1.88321 13386 14 1.98600 13387 15 2.24387 13388 16 1.84453 13389 17 2.34256 13390 18 2.55928 13391 19 2.71741 13392 20 2.89234 13393 21 3.05284 13394 22 2.79324 13395 23 2.91603 13396 24 3.07844 13397 25 3.27944 13398 26 3.07096 13399 27 3.27994 13400 28 3.46840 13401 29 3.29930 13402 30 3.69737 13403 31 3.57939 13404 32 3.71977 13405 33 3.01947 13406 34 3.26076 13407 35 2.89063 13408 36 3.34565 13409 37 3.54254 13410 38 3.12672 13411 39 3.60970 13412 40 2.79461 13413 41 3.22233 13414 42 3.70458 13415 43 2.95607 13416 44 2.75122 13417 45 2.98170 13418 46 3.16755 13419 47 3.42600 13420 13421 global array: COMVEC1[1:4,1:1], handle: -987 13422 13423 1 13424 ----------- 13425 1 -0.86378 13426 2 -0.43487 13427 3 -0.05696 13428 4 -0.24804 13429 13430 global array: COMVEC1[1:4,1:1], handle: -987 13431 13432 1 13433 ----------- 13434 1 -0.86378 13435 2 -0.43487 13436 3 -0.05696 13437 4 -0.24804 13438 HPQ (HQQ - E)**-1 HQP CP 13439 13440 Information from MV7: 13441 ====================== 13442 13443 Task is SIGMA 13444 Input vector to MV7 13445 =================== 13446 MV7TEST: IATP, IBTP = 1 2 13447 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 13448 ICSM, ISSM = 1 1 13449 KCLBT, KSLBT(a) == 75429849 75429545 13450 WORK(KCLBT): 13451 13452< 1> 8 13453 Output from Z_BLKFO_FOR_CISPACE 13454 ================================ 13455 13456 Generation of blocks and batches for: 13457 Space of state: 1 13458 Symmetry of state: 1 13459 13460 NOCSF = 1 13461 ZTEST: IATP, IBTP = 1 2 13462 Number of blocks 4 13463 Number of batches 1 13464 Number of blocks per batch: 13465 13466< 1> 4 13467 Output from Z_BLKFO_FOR_CISPACE 13468 ================================ 13469 13470 Generation of blocks and batches for: 13471 Space of state: 1 13472 Symmetry of state: 1 13473 13474 NOCSF = 1 13475 ZTEST: IATP, IBTP = 1 2 13476 Number of blocks 4 13477 Number of batches 1 13478 Number of blocks per batch: 13479 13480< 1> 4 13481 KCLBT, KSLBT(b) == 4 4 13482 WORK(KCLBT): 13483 13484< 1> 4 13485 ================= 13486 RASSG3 speaking: 13487 ================= 13488 RASSG3: NBATS = 1 13489 ITASK = SIGMA 13490 Output from SBLOCK 13491 ================== 13492 IPERTOP = 0 13493 SBLOCK : ISSPC,ICSPC 1 1 13494 LUC in SBLOCK 0 13495 I12 in SBLOCK = 2 13496 Ecore = -219.12036098376865 13497 NBLOCK = 4 13498 ITASK = SIGMA 13499 In SBLOCK after SBLOCKS, IDC = 2 13500 Information from RFTTS 13501 ======================= 13502 Input vector 13503 Batch of blocks 13504 ================= 13505 13506 Number of blocks in batch 4 13507 Iasm iatp ibtp : 1 1 1 13508 ============================ 135090 1 0.1932676786455499E+03 13510 Iasm iatp ibtp : 4 1 1 13511 ============================ 135120 1 0.9731675140267259E+02 0.8940162746539212E+01 135130 2 0.8940162746539212E+01 0.5524774571268173E+02 13514 Information from RFTTS 13515 ======================= 13516 Output vector 13517 Batch of blocks 13518 ================= 13519 13520 Number of blocks in batch 4 13521 Iasm iatp ibtp : 1 1 1 13522 ============================ 135230 1 0.1932677E+03 13524 Iasm iatp ibtp : 4 1 1 13525 ============================ 135260 1 0.9731675E+02 135270 2 0.8940163E+01 0.5524775E+02 13528 13529 ======================= 13530 Information from SCDTTS 13531 ======================= 13532 Input vector 13533 Batch of blocks 13534 ================= 13535 13536 Number of blocks in batch 4 13537 Iasm iatp ibtp : 1 1 1 13538 ============================ 135390 1 0.1932677E+03 13540 Iasm iatp ibtp : 4 1 1 13541 ============================ 135420 1 0.9731675E+02 135430 2 0.8940163E+01 0.5524775E+02 13544 Output vector 13545 Batch of blocks 13546 ================= 13547 13548 Number of blocks in batch 4 13549 Iasm iatp ibtp : 1 1 1 13550 ============================ 135510 1 0.1932677E+03 13552 Iasm iatp ibtp : 4 1 1 13553 ============================ 135540 1 0.9731675E+02 135550 2 0.1264330E+02 0.5524775E+02 13556 Leaving SBLOCK 13557 13558 global array: LU_Q1[1:4,1:1], handle: -985 13559 13560 1 13561 ----------- 13562 1 193.26768 13563 2 97.31675 13564 3 12.64330 13565 4 55.24775 13566 13567 global array: LU_Q1[1:4,1:1], handle: -985 13568 13569 1 13570 ----------- 13571 1 193.26768 13572 2 97.31675 13573 3 12.64330 13574 4 55.24775 13575 13576 global array: COMVEC1[1:4,1:1], handle: -987 13577 13578 1 13579 ----------- 13580 1 -0.86378 13581 2 -0.43487 13582 3 -0.05696 13583 4 -0.24804 13584 Final S-vector 13585 Leaving RASSG3 13586 NSVAR elements of output vector from RASSG3 135870 1 0.1932676786455499E+03 0.9731675140267259E+02 0.1264329940597845E+02 0.5524774571268173E+02 13588 13589 Output vector from MV7 13590 ===================== 13591 13592 global array: LU_Q1[1:4,1:1], handle: -985 13593 13594 1 13595 ----------- 13596 1 193.26768 13597 2 97.31675 13598 3 12.64330 13599 4 55.24775 13600 13601 global array: COMVEC2[1:4,1:1], handle: -986 13602 13603 1 13604 ----------- 13605 1 193.33347 13606 2 97.34501 13607 3 12.65299 13608 4 55.26887 13609 Summary of allocated global arrays 13610----------------------------------- 13611 array 0 => double precision INT1(1764,1), handle: -1000 13612 (1:1764,1:1) -> 0 13613 array 1 => double precision INT1O(1764,1), handle: -999 13614 (1:1764,1:1) -> 0 13615 array 2 => double precision H1(1764,1), handle: -998 13616 (1:1764,1:1) -> 0 13617 array 3 => double precision H1INA(1764,1), handle: -997 13618 (1:1764,1:1) -> 0 13619 array 4 => double precision FI(1764,1), handle: -996 13620 (1:1764,1:1) -> 0 13621 array 5 => double precision FIO(1764,1), handle: -995 13622 (1:1764,1:1) -> 0 13623 array 6 => double precision FIZ(1764,1), handle: -994 13624 (1:1764,1:1) -> 0 13625 array 7 => double precision FI_AL(1764,1), handle: -993 13626 (1:1764,1:1) -> 0 13627 array 8 => double precision FI_BE(1764,1), handle: -992 13628 (1:1764,1:1) -> 0 13629 array 9 => double precision FIFA(1764,1), handle: -991 13630 (1:1764,1:1) -> 0 13631 array 10 => double precision FA(1764,1), handle: -990 13632 (1:1764,1:1) -> 0 13633 array 11 => double precision FOCK(1764,1), handle: -989 13634 (1:1764,1:1) -> 0 13635 array 12 => double precision TPAM(1764,1), handle: -988 13636 (1:1764,1:1) -> 0 13637 array 13 => double precision COMVEC1(4,1), handle: -987 13638 (1:4,1:1) -> 0 13639 array 14 => double precision COMVEC2(4,1), handle: -986 13640 (1:4,1:1) -> 0 13641 array 15 => double precision LU_Q1(4,1), handle: -985 13642 (1:4,1:1) -> 0 13643 array 16 => double precision LU_Q2(47,1), handle: -984 13644 (1:47,1:1) -> 0 13645 array 17 => double precision LU_Q3(47,1), handle: -983 13646 (1:47,1:1) -> 0 13647 13648 13649 13650 global array: COMVEC1[1:4,1:1], handle: -987 13651 13652 1 13653 ----------- 13654 1 -0.86378 13655 2 -0.43487 13656 3 -0.05696 13657 4 -0.24804 13658 13659 global array: COMVEC2[1:4,1:1], handle: -986 13660 13661 1 13662 ----------- 13663 1 193.33347 13664 2 97.34501 13665 3 12.65299 13666 4 55.26887 13667 HPP CP: 13668 Sigma vector from AKBKSIGMA: 13669 Leaving AKBKSIGMA 13670 *** VOGs REGROUP *** 13671 CB -987 13672 HCB -986 13673 KVEC3 75097489 13674 DeBuG!!! 13675 13676 global array: COMVEC1[1:4,1:1], handle: -987 13677 13678 1 13679 ----------- 13680 1 -0.17747 13681 2 0.13152 13682 3 -0.79192 13683 4 0.56928 13684 13685 global array: COMVEC1[1:4,1:1], handle: -987 13686 13687 1 13688 ----------- 13689 1 -0.17747 13690 2 0.13152 13691 3 -0.79192 13692 4 0.56928 13693 Information from AKBKSIGMA 13694 ========================== 13695 13696 LUC, LUHC = 0 0 13697 NSDP, NSDQ = 4 43 13698 Input vector to AKBKSIGMA 13699 13700 Information from MV7: 13701 ====================== 13702 13703 Task is SIGMA 13704 Input vector to MV7 13705 =================== 13706 MV7TEST: IATP, IBTP = 1 2 13707 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 13708 ICSM, ISSM = 1 1 13709 KCLBT, KSLBT(a) == 75429849 75429545 13710 WORK(KCLBT): 13711 13712< 1> 4 13713 Output from Z_BLKFO_FOR_CISPACE 13714 ================================ 13715 13716 Generation of blocks and batches for: 13717 Space of state: 2 13718 Symmetry of state: 1 13719 13720 NOCSF = 1 13721 ZTEST: IATP, IBTP = 1 2 13722 Number of blocks 16 13723 Number of batches 3 13724 Number of blocks per batch: 13725 13726< 1> 8 3 5 13727 Output from Z_BLKFO_FOR_CISPACE 13728 ================================ 13729 13730 Generation of blocks and batches for: 13731 Space of state: 1 13732 Symmetry of state: 1 13733 13734 NOCSF = 1 13735 ZTEST: IATP, IBTP = 1 2 13736 Number of blocks 4 13737 Number of batches 1 13738 Number of blocks per batch: 13739 13740< 1> 4 13741 KCLBT, KSLBT(b) == 4 8 13742 WORK(KCLBT): 13743 13744< 1> 4 13745 ================= 13746 RASSG3 speaking: 13747 ================= 13748 RASSG3: NBATS = 3 13749 ITASK = SIGMA 13750 Output from SBLOCK 13751 ================== 13752 IPERTOP = 0 13753 SBLOCK : ISSPC,ICSPC 2 1 13754 LUC in SBLOCK 0 13755 I12 in SBLOCK = 2 13756 Ecore = -219.12036098376865 13757 NBLOCK = 8 13758 ITASK = SIGMA 13759 In SBLOCK after SBLOCKS, IDC = 2 13760 Information from RFTTS 13761 ======================= 13762 Input vector 13763 Batch of blocks 13764 ================= 13765 13766 Number of blocks in batch 8 13767 Iasm iatp ibtp : 1 1 1 13768 ============================ 137690 1 0.3966191330264751E+02 13770 Iasm iatp ibtp : 4 1 1 13771 ============================ 137720 1 -0.2938279995661771E+02 0.1251430231109485E+03 137730 2 0.1251430231109485E+03 -0.1269989650905573E+03 13774 Iasm iatp ibtp : 1 2 1 13775 ============================ 137760 1 -0.2925059894709989E-01 137770 2 0.3221822776515500E-01 137780 3 -0.1834497016315423E-01 137790 4 0.8448494203089945E-02 137800 5 -0.7556543970969790E-02 13781 Iasm iatp ibtp : 4 2 1 13782 ============================ 137830 1 0.1066120905013875E+00 -0.1491449400689950E+00 137840 2 -0.6614274079852639E-01 0.7560769984149555E-01 137850 3 -0.2857044882200503E-02 0.6207676588407152E-01 137860 4 0.5452022191310171E-01 -0.6238589919877725E-01 13787 Information from RFTTS 13788 ======================= 13789 Output vector 13790 Batch of blocks 13791 ================= 13792 13793 Number of blocks in batch 8 13794 Iasm iatp ibtp : 1 1 1 13795 ============================ 137960 1 0.3966191E+02 13797 Iasm iatp ibtp : 4 1 1 13798 ============================ 137990 1 -.2938280E+02 138000 2 0.1251430E+03 -.1269990E+03 13801 Iasm iatp ibtp : 1 2 1 13802 ============================ 138030 1 -0.2925059894709989E-01 138040 2 0.3221822776515500E-01 138050 3 -0.1834497016315423E-01 138060 4 0.8448494203089945E-02 138070 5 -0.7556543970969790E-02 13808 Iasm iatp ibtp : 4 2 1 13809 ============================ 138100 1 0.1066120905013875E+00 -0.1491449400689950E+00 138110 2 -0.6614274079852639E-01 0.7560769984149555E-01 138120 3 -0.2857044882200503E-02 0.6207676588407152E-01 138130 4 0.5452022191310171E-01 -0.6238589919877725E-01 13814 13815 ======================= 13816 Information from SCDTTS 13817 ======================= 13818 Input vector 13819 Batch of blocks 13820 ================= 13821 13822 Number of blocks in batch 8 13823 Iasm iatp ibtp : 1 1 1 13824 ============================ 138250 1 0.3966191E+02 13826 Iasm iatp ibtp : 4 1 1 13827 ============================ 138280 1 -.2938280E+02 138290 2 0.1251430E+03 -.1269990E+03 13830 Iasm iatp ibtp : 1 2 1 13831 ============================ 138320 1 -0.2925059894709989E-01 138330 2 0.3221822776515500E-01 138340 3 -0.1834497016315423E-01 138350 4 0.8448494203089945E-02 138360 5 -0.7556543970969790E-02 13837 Iasm iatp ibtp : 4 2 1 13838 ============================ 138390 1 0.1066120905013875E+00 -0.1491449400689950E+00 138400 2 -0.6614274079852639E-01 0.7560769984149555E-01 138410 3 -0.2857044882200503E-02 0.6207676588407152E-01 138420 4 0.5452022191310171E-01 -0.6238589919877725E-01 13843 Output vector 13844 Batch of blocks 13845 ================= 13846 13847 Number of blocks in batch 8 13848 Iasm iatp ibtp : 1 1 1 13849 ============================ 138500 1 0.3966191E+02 13851 Iasm iatp ibtp : 4 1 1 13852 ============================ 138530 1 -.2938280E+02 138540 2 0.1769790E+03 -.1269990E+03 13855 Iasm iatp ibtp : 1 2 1 13856 ============================ 138570 1 -0.4136659373852484E-01 138580 2 0.4556345466110762E-01 138590 3 -0.2594370560606248E-01 138600 4 0.1194797508364027E-01 138610 5 -0.1068656696841412E-01 13862 Iasm iatp ibtp : 4 2 1 13863 ============================ 138640 1 0.1507722643000100E+00 -0.2109227970048952E+00 138650 2 -0.9353996108980427E-01 0.1069254345356771E+00 138660 3 -0.4040471620716594E-02 0.8778980422151340E-01 138670 4 0.7710323725309925E-01 -0.8822698474775159E-01 13868 Leaving SBLOCK 13869 Output from SBLOCK 13870 ================== 13871 IPERTOP = 0 13872 SBLOCK : ISSPC,ICSPC 2 1 13873 LUC in SBLOCK 0 13874 I12 in SBLOCK = 2 13875 Ecore = -219.12036098376865 13876 NBLOCK = 3 13877 ITASK = SIGMA 13878 In SBLOCK after SBLOCKS, IDC = 2 13879 Information from RFTTS 13880 ======================= 13881 Input vector 13882 Batch of blocks 13883 ================= 13884 13885 Number of blocks in batch 3 13886 Iasm iatp ibtp : 1 2 2 13887 ============================ 138880 1 -0.7777311668435173E-02 -0.5206352933439646E-02 -0.1095474454846533E-01 0.2423481274741831E-01 13889 -0.2768551065410845E-01 138900 2 -0.5206352933439646E-02 -0.5000767972186407E-02 0.2590711111478191E-01 -0.1665058885307534E-01 13891 0.2767865465380153E-01 138920 3 -0.1095474454846533E-01 0.2590711111478191E-01 0.3950616521218383E-02 -0.2142236807641920E-01 13893 0.4033229632221776E-01 138940 4 0.2423481274741831E-01 -0.1665058885307534E-01 -0.2142236807641920E-01 0.1193507558474205E-01 13895 -0.3946077071015826E-01 138960 5 -0.2768551065410845E-01 0.2767865465380153E-01 0.4033229632221776E-01 -0.3946077071015826E-01 13897 0.8494805556436402E-01 13898 Information from RFTTS 13899 ======================= 13900 Output vector 13901 Batch of blocks 13902 ================= 13903 13904 Number of blocks in batch 3 13905 Iasm iatp ibtp : 1 2 2 13906 ============================ 139070 1 -.7777312E-02 139080 2 -.5206353E-02 -.5000768E-02 139090 3 -.1095474E-01 0.2590711E-01 0.3950617E-02 139100 4 0.2423481E-01 -.1665059E-01 -.2142237E-01 0.1193508E-01 139110 5 -.2768551E-01 0.2767865E-01 0.4033230E-01 -.3946077E-01 0.8494806E-01 13912 13913 13914 ======================= 13915 Information from SCDTTS 13916 ======================= 13917 Input vector 13918 Batch of blocks 13919 ================= 13920 13921 Number of blocks in batch 3 13922 Iasm iatp ibtp : 1 2 2 13923 ============================ 139240 1 -.7777312E-02 139250 2 -.5206353E-02 -.5000768E-02 139260 3 -.1095474E-01 0.2590711E-01 0.3950617E-02 139270 4 0.2423481E-01 -.1665059E-01 -.2142237E-01 0.1193508E-01 139280 5 -.2768551E-01 0.2767865E-01 0.4033230E-01 -.3946077E-01 0.8494806E-01 13929 13930 Output vector 13931 Batch of blocks 13932 ================= 13933 13934 Number of blocks in batch 3 13935 Iasm iatp ibtp : 1 2 2 13936 ============================ 139370 1 -.7777312E-02 139380 2 -.7362895E-02 -.5000768E-02 139390 3 -.1549235E-01 0.3663819E-01 0.3950617E-02 139400 4 0.3427320E-01 -.2354749E-01 -.3029580E-01 0.1193508E-01 139410 5 -.3915322E-01 0.3914353E-01 0.5703848E-01 -.5580596E-01 0.8494806E-01 13942 13943 Leaving SBLOCK 13944 Output from SBLOCK 13945 ================== 13946 IPERTOP = 0 13947 SBLOCK : ISSPC,ICSPC 2 1 13948 LUC in SBLOCK 0 13949 I12 in SBLOCK = 2 13950 Ecore = -219.12036098376865 13951 NBLOCK = 5 13952 ITASK = SIGMA 13953 In SBLOCK after SBLOCKS, IDC = 2 13954 Information from RFTTS 13955 ======================= 13956 Input vector 13957 Batch of blocks 13958 ================= 13959 13960 Number of blocks in batch 5 13961 Iasm iatp ibtp : 4 2 2 13962 ============================ 139630 1 0.7727933923831518E-02 -0.4838349438985671E-01 -0.2632189137392421E-01 0.4138628713315845E-01 13964 139650 2 -0.4838349438985671E-01 0.2475783313728458E-01 0.2974626211592507E-01 -0.4068145437392495E-01 13966 139670 3 -0.2632189137392421E-01 0.2974626211592507E-01 -0.1726194400856680E-02 -0.5064319900683377E-01 13968 139690 4 0.4138628713315845E-01 -0.4068145437392495E-01 -0.5064319900683377E-01 0.3977399606059173E-01 13970 13971 Iasm iatp ibtp : 1 3 1 13972 ============================ 139730 1 -0.1672298367363598E-02 13974 Iasm iatp ibtp : 4 3 1 13975 ============================ 139760 1 -0.1363619280184243E-02 -0.1053990810940686E-02 139770 2 -0.2067607462123540E-02 0.1220683663766683E-02 13978 Information from RFTTS 13979 ======================= 13980 Output vector 13981 Batch of blocks 13982 ================= 13983 13984 Number of blocks in batch 5 13985 Iasm iatp ibtp : 4 2 2 13986 ============================ 139870 1 0.7727934E-02 139880 2 -.4838349E-01 0.2475783E-01 139890 3 -.2632189E-01 0.2974626E-01 -.1726194E-02 139900 4 0.4138629E-01 -.4068145E-01 -.5064320E-01 0.3977400E-01 13991 Iasm iatp ibtp : 1 3 1 13992 ============================ 139930 1 -0.1672298367363598E-02 13994 Iasm iatp ibtp : 4 3 1 13995 ============================ 139960 1 -0.1363619280184243E-02 -0.1053990810940686E-02 139970 2 -0.2067607462123540E-02 0.1220683663766683E-02 13998 13999 ======================= 14000 Information from SCDTTS 14001 ======================= 14002 Input vector 14003 Batch of blocks 14004 ================= 14005 14006 Number of blocks in batch 5 14007 Iasm iatp ibtp : 4 2 2 14008 ============================ 140090 1 0.7727934E-02 140100 2 -.4838349E-01 0.2475783E-01 140110 3 -.2632189E-01 0.2974626E-01 -.1726194E-02 140120 4 0.4138629E-01 -.4068145E-01 -.5064320E-01 0.3977400E-01 14013 Iasm iatp ibtp : 1 3 1 14014 ============================ 140150 1 -0.1672298367363598E-02 14016 Iasm iatp ibtp : 4 3 1 14017 ============================ 140180 1 -0.1363619280184243E-02 -0.1053990810940686E-02 140190 2 -0.2067607462123540E-02 0.1220683663766683E-02 14020 Output vector 14021 Batch of blocks 14022 ================= 14023 14024 Number of blocks in batch 5 14025 Iasm iatp ibtp : 4 2 2 14026 ============================ 140270 1 0.7727934E-02 140280 2 -.6842459E-01 0.2475783E-01 140290 3 -.3722478E-01 0.4206757E-01 -.1726194E-02 140300 4 0.5852905E-01 -.5753226E-01 -.7162030E-01 0.3977400E-01 14031 Iasm iatp ibtp : 1 3 1 14032 ============================ 140330 1 -0.2364987031459985E-02 14034 Iasm iatp ibtp : 4 3 1 14035 ============================ 140360 1 -0.1928448879949994E-02 -0.1490568099448936E-02 140370 2 -0.2924038514598926E-02 0.1726307392666123E-02 14038 Leaving SBLOCK 14039 14040 global array: LU_Q2[1:47,1:1], handle: -984 14041 14042 1 14043 ----------- 14044 1 39.66191 14045 2 -29.38280 14046 3 176.97896 14047 4 -126.99897 14048 5 -0.04137 14049 6 0.04556 14050 7 -0.02594 14051 8 0.01195 14052 9 -0.01069 14053 10 0.15077 14054 11 -0.09354 14055 12 -0.00404 14056 13 0.07710 14057 14 -0.21092 14058 15 0.10693 14059 16 0.08779 14060 17 -0.08823 14061 18 -0.00778 14062 19 -0.00736 14063 20 -0.01549 14064 21 0.03427 14065 22 -0.03915 14066 23 -0.00500 14067 24 0.03664 14068 25 -0.02355 14069 26 0.03914 14070 27 0.00395 14071 28 -0.03030 14072 29 0.05704 14073 30 0.01194 14074 31 -0.05581 14075 32 0.08495 14076 33 0.00773 14077 34 -0.06842 14078 35 -0.03722 14079 36 0.05853 14080 37 0.02476 14081 38 0.04207 14082 39 -0.05753 14083 40 -0.00173 14084 41 -0.07162 14085 42 0.03977 14086 43 -0.00236 14087 44 -0.00193 14088 45 -0.00292 14089 46 -0.00149 14090 47 0.00173 14091 14092 global array: LU_Q2[1:47,1:1], handle: -984 14093 14094 1 14095 ----------- 14096 1 39.66191 14097 2 -29.38280 14098 3 176.97896 14099 4 -126.99897 14100 5 -0.04137 14101 6 0.04556 14102 7 -0.02594 14103 8 0.01195 14104 9 -0.01069 14105 10 0.15077 14106 11 -0.09354 14107 12 -0.00404 14108 13 0.07710 14109 14 -0.21092 14110 15 0.10693 14111 16 0.08779 14112 17 -0.08823 14113 18 -0.00778 14114 19 -0.00736 14115 20 -0.01549 14116 21 0.03427 14117 22 -0.03915 14118 23 -0.00500 14119 24 0.03664 14120 25 -0.02355 14121 26 0.03914 14122 27 0.00395 14123 28 -0.03030 14124 29 0.05704 14125 30 0.01194 14126 31 -0.05581 14127 32 0.08495 14128 33 0.00773 14129 34 -0.06842 14130 35 -0.03722 14131 36 0.05853 14132 37 0.02476 14133 38 0.04207 14134 39 -0.05753 14135 40 -0.00173 14136 41 -0.07162 14137 42 0.03977 14138 43 -0.00236 14139 44 -0.00193 14140 45 -0.00292 14141 46 -0.00149 14142 47 0.00173 14143 14144 global array: COMVEC1[1:4,1:1], handle: -987 14145 14146 1 14147 ----------- 14148 1 -0.17747 14149 2 0.13152 14150 3 -0.79192 14151 4 0.56928 14152 Final S-vector 14153 Leaving RASSG3 14154 NSVAR elements of output vector from RASSG3 141550 1 0.7727933923831518E-02 -0.6842459396113793E-01 -0.3722477576831500E-01 0.5852904855997981E-01 14156 14157 Output vector from MV7 14158 ===================== 14159 14160 global array: COMVEC1[1:4,1:1], handle: -987 14161 14162 1 14163 ----------- 14164 1 -0.17747 14165 2 0.13152 14166 3 -0.79192 14167 4 0.56928 14168 14169 global array: LU_Q2[1:47,1:1], handle: -984 14170 14171 1 14172 ----------- 14173 1 39.66191 14174 2 -29.38280 14175 3 176.97896 14176 4 -126.99897 14177 5 -0.04137 14178 6 0.04556 14179 7 -0.02594 14180 8 0.01195 14181 9 -0.01069 14182 10 0.15077 14183 11 -0.09354 14184 12 -0.00404 14185 13 0.07710 14186 14 -0.21092 14187 15 0.10693 14188 16 0.08779 14189 17 -0.08823 14190 18 -0.00778 14191 19 -0.00736 14192 20 -0.01549 14193 21 0.03427 14194 22 -0.03915 14195 23 -0.00500 14196 24 0.03664 14197 25 -0.02355 14198 26 0.03914 14199 27 0.00395 14200 28 -0.03030 14201 29 0.05704 14202 30 0.01194 14203 31 -0.05581 14204 32 0.08495 14205 33 0.00773 14206 34 -0.06842 14207 35 -0.03722 14208 36 0.05853 14209 37 0.02476 14210 38 0.04207 14211 39 -0.05753 14212 40 -0.00173 14213 41 -0.07162 14214 42 0.03977 14215 43 -0.00236 14216 44 -0.00193 14217 45 -0.00292 14218 46 -0.00149 14219 47 0.00173 14220 H(QP)P CP accomplished 14221 Copy P space terms to LU_Q1 14222 14223 global array: LU_Q1[1:4,1:1], handle: -985 14224 14225 1 14226 ----------- 14227 1 39.66191 14228 2 -29.38280 14229 3 176.97896 14230 4 -126.99897 14231 14232 global array: LU_Q2[1:47,1:1], handle: -984 14233 14234 1 14235 ----------- 14236 1 39.66191 14237 2 -29.38280 14238 3 176.97896 14239 4 -126.99897 14240 5 -0.04137 14241 6 0.04556 14242 7 -0.02594 14243 8 0.01195 14244 9 -0.01069 14245 10 0.15077 14246 11 -0.09354 14247 12 -0.00404 14248 13 0.07710 14249 14 -0.21092 14250 15 0.10693 14251 16 0.08779 14252 17 -0.08823 14253 18 -0.00778 14254 19 -0.00736 14255 20 -0.01549 14256 21 0.03427 14257 22 -0.03915 14258 23 -0.00500 14259 24 0.03664 14260 25 -0.02355 14261 26 0.03914 14262 27 0.00395 14263 28 -0.03030 14264 29 0.05704 14265 30 0.01194 14266 31 -0.05581 14267 32 0.08495 14268 33 0.00773 14269 34 -0.06842 14270 35 -0.03722 14271 36 0.05853 14272 37 0.02476 14273 38 0.04207 14274 39 -0.05753 14275 40 -0.00173 14276 41 -0.07162 14277 42 0.03977 14278 43 -0.00236 14279 44 -0.00193 14280 45 -0.00292 14281 46 -0.00149 14282 47 0.00173 14283 HQP CP calculated 14284 Entering CSDIAGM 14285 ================= 14286 IH0_CSF, ICS = 2 2 14287 14288 global array: LU_Q3[1:47,1:1], handle: -983 14289 14290 1 14291 ----------- 14292 1 -223.89030 14293 2 -224.24023 14294 3 -223.81962 14295 4 -223.34448 14296 5 -222.88095 14297 6 -222.70623 14298 7 -222.50487 14299 8 -222.32777 14300 9 -222.52152 14301 10 -222.81007 14302 11 -222.58016 14303 12 -222.92424 14304 13 -222.48073 14305 14 -222.37795 14306 15 -222.12007 14307 16 -222.51942 14308 17 -222.02138 14309 18 -221.80467 14310 19 -221.64654 14311 20 -221.47160 14312 21 -221.31110 14313 22 -221.57071 14314 23 -221.44791 14315 24 -221.28551 14316 25 -221.08451 14317 26 -221.29299 14318 27 -221.08401 14319 28 -220.89554 14320 29 -221.06464 14321 30 -220.66658 14322 31 -220.78455 14323 32 -220.64418 14324 33 -221.34447 14325 34 -221.10319 14326 35 -221.47331 14327 36 -221.01830 14328 37 -220.82141 14329 38 -221.23723 14330 39 -220.75424 14331 40 -221.56933 14332 41 -221.14161 14333 42 -220.65936 14334 43 -221.40788 14335 44 -221.61272 14336 45 -221.38224 14337 46 -221.19639 14338 47 -220.93794 14339 14340 global array: LU_Q2[1:47,1:1], handle: -984 14341 14342 1 14343 ----------- 14344 1 0.00000 14345 2 0.00000 14346 3 0.00000 14347 4 0.00000 14348 5 -0.02789 14349 6 0.02749 14350 7 -0.01396 14351 8 0.00587 14352 9 -0.00580 14353 10 0.09703 14354 11 -0.05244 14355 12 -0.00281 14356 13 0.04094 14357 14 -0.10620 14358 15 0.04765 14359 16 0.04759 14360 17 -0.03766 14361 18 -0.00304 14362 19 -0.00271 14363 20 -0.00536 14364 21 0.01123 14365 22 -0.01402 14366 23 -0.00171 14367 24 0.01190 14368 25 -0.00718 14369 26 0.01275 14370 27 0.00120 14371 28 -0.00873 14372 29 0.01729 14373 30 0.00323 14374 31 -0.01559 14375 32 0.02284 14376 33 0.00256 14377 34 -0.02098 14378 35 -0.01288 14379 36 0.01749 14380 37 0.00699 14381 38 0.01345 14382 39 -0.01594 14383 40 -0.00062 14384 41 -0.02223 14385 42 0.01074 14386 43 -0.00080 14387 44 -0.00070 14388 45 -0.00098 14389 46 -0.00047 14390 47 0.00050 14391 14392 global array: LU_Q2[1:47,1:1], handle: -984 14393 14394 1 14395 ----------- 14396 1 0.00000 14397 2 0.00000 14398 3 0.00000 14399 4 0.00000 14400 5 -0.02789 14401 6 0.02749 14402 7 -0.01396 14403 8 0.00587 14404 9 -0.00580 14405 10 0.09703 14406 11 -0.05244 14407 12 -0.00281 14408 13 0.04094 14409 14 -0.10620 14410 15 0.04765 14411 16 0.04759 14412 17 -0.03766 14413 18 -0.00304 14414 19 -0.00271 14415 20 -0.00536 14416 21 0.01123 14417 22 -0.01402 14418 23 -0.00171 14419 24 0.01190 14420 25 -0.00718 14421 26 0.01275 14422 27 0.00120 14423 28 -0.00873 14424 29 0.01729 14425 30 0.00323 14426 31 -0.01559 14427 32 0.02284 14428 33 0.00256 14429 34 -0.02098 14430 35 -0.01288 14431 36 0.01749 14432 37 0.00699 14433 38 0.01345 14434 39 -0.01594 14435 40 -0.00062 14436 41 -0.02223 14437 42 0.01074 14438 43 -0.00080 14439 44 -0.00070 14440 45 -0.00098 14441 46 -0.00047 14442 47 0.00050 14443 Diagonal HQQ is here 14444 Shift : 224.36394481790725 14445 Apres H0M1TD 14446 (HQQ - E)**-1 HQP CP 14447 14448 Information from MV7: 14449 ====================== 14450 14451 Task is SIGMA 14452 Input vector to MV7 14453 =================== 14454 MV7TEST: IATP, IBTP = 1 2 14455 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 14456 ICSM, ISSM = 1 1 14457 KCLBT, KSLBT(a) == 75429849 75429545 14458 WORK(KCLBT): 14459 14460< 1> 4 14461 Output from Z_BLKFO_FOR_CISPACE 14462 ================================ 14463 14464 Generation of blocks and batches for: 14465 Space of state: 1 14466 Symmetry of state: 1 14467 14468 NOCSF = 1 14469 ZTEST: IATP, IBTP = 1 2 14470 Number of blocks 4 14471 Number of batches 1 14472 Number of blocks per batch: 14473 14474< 1> 4 14475 Output from Z_BLKFO_FOR_CISPACE 14476 ================================ 14477 14478 Generation of blocks and batches for: 14479 Space of state: 2 14480 Symmetry of state: 1 14481 14482 NOCSF = 1 14483 ZTEST: IATP, IBTP = 1 2 14484 Number of blocks 16 14485 Number of batches 3 14486 Number of blocks per batch: 14487 14488< 1> 8 3 5 14489 KCLBT, KSLBT(b) == 8 4 14490 WORK(KCLBT): 14491 14492< 1> 8 14493 ================= 14494 RASSG3 speaking: 14495 ================= 14496 RASSG3: NBATS = 1 14497 ITASK = SIGMA 14498 Output from SBLOCK 14499 ================== 14500 IPERTOP = 0 14501 SBLOCK : ISSPC,ICSPC 1 2 14502 LUC in SBLOCK 0 14503 I12 in SBLOCK = 2 14504 Ecore = -219.12036098376865 14505 NBLOCK = 4 14506 ITASK = SIGMA 14507 In SBLOCK after SBLOCKS, IDC = 2 14508 Information from RFTTS 14509 ======================= 14510 Input vector 14511 Batch of blocks 14512 ================= 14513 14514 Number of blocks in batch 4 14515 Iasm iatp ibtp : 1 1 1 14516 ============================ 145170 1 -0.1738021158039102E-01 14518 Iasm iatp ibtp : 4 1 1 14519 ============================ 145200 1 0.5910758490851111E-03 -0.3431893807597032E-01 145210 2 -0.3431893807597032E-01 0.5607546579480078E-01 14522 Information from RFTTS 14523 ======================= 14524 Output vector 14525 Batch of blocks 14526 ================= 14527 14528 Number of blocks in batch 4 14529 Iasm iatp ibtp : 1 1 1 14530 ============================ 145310 1 -.1738021E-01 14532 Iasm iatp ibtp : 4 1 1 14533 ============================ 145340 1 0.5910758E-03 145350 2 -.3431894E-01 0.5607547E-01 14536 14537 ======================= 14538 Information from SCDTTS 14539 ======================= 14540 Input vector 14541 Batch of blocks 14542 ================= 14543 14544 Number of blocks in batch 4 14545 Iasm iatp ibtp : 1 1 1 14546 ============================ 145470 1 -.1738021E-01 14548 Iasm iatp ibtp : 4 1 1 14549 ============================ 145500 1 0.5910758E-03 145510 2 -.3431894E-01 0.5607547E-01 14552 Output vector 14553 Batch of blocks 14554 ================= 14555 14556 Number of blocks in batch 4 14557 Iasm iatp ibtp : 1 1 1 14558 ============================ 145590 1 -.1738021E-01 14560 Iasm iatp ibtp : 4 1 1 14561 ============================ 145620 1 0.5910758E-03 145630 2 -.4853431E-01 0.5607547E-01 14564 Leaving SBLOCK 14565 14566 global array: LU_Q3[1:47,1:1], handle: -983 14567 14568 1 14569 ----------- 14570 1 -0.01738 14571 2 0.00059 14572 3 -0.04853 14573 4 0.05608 14574 5 1.48299 14575 6 1.65771 14576 7 1.85908 14577 8 2.03617 14578 9 1.84242 14579 10 1.55388 14580 11 1.78379 14581 12 1.43970 14582 13 1.88321 14583 14 1.98600 14584 15 2.24387 14585 16 1.84453 14586 17 2.34256 14587 18 2.55928 14588 19 2.71741 14589 20 2.89234 14590 21 3.05284 14591 22 2.79324 14592 23 2.91603 14593 24 3.07844 14594 25 3.27944 14595 26 3.07096 14596 27 3.27994 14597 28 3.46840 14598 29 3.29930 14599 30 3.69737 14600 31 3.57939 14601 32 3.71977 14602 33 3.01947 14603 34 3.26076 14604 35 2.89063 14605 36 3.34565 14606 37 3.54254 14607 38 3.12672 14608 39 3.60970 14609 40 2.79461 14610 41 3.22233 14611 42 3.70458 14612 43 2.95607 14613 44 2.75122 14614 45 2.98170 14615 46 3.16755 14616 47 3.42600 14617 14618 global array: LU_Q3[1:47,1:1], handle: -983 14619 14620 1 14621 ----------- 14622 1 -0.01738 14623 2 0.00059 14624 3 -0.04853 14625 4 0.05608 14626 5 1.48299 14627 6 1.65771 14628 7 1.85908 14629 8 2.03617 14630 9 1.84242 14631 10 1.55388 14632 11 1.78379 14633 12 1.43970 14634 13 1.88321 14635 14 1.98600 14636 15 2.24387 14637 16 1.84453 14638 17 2.34256 14639 18 2.55928 14640 19 2.71741 14641 20 2.89234 14642 21 3.05284 14643 22 2.79324 14644 23 2.91603 14645 24 3.07844 14646 25 3.27944 14647 26 3.07096 14648 27 3.27994 14649 28 3.46840 14650 29 3.29930 14651 30 3.69737 14652 31 3.57939 14653 32 3.71977 14654 33 3.01947 14655 34 3.26076 14656 35 2.89063 14657 36 3.34565 14658 37 3.54254 14659 38 3.12672 14660 39 3.60970 14661 40 2.79461 14662 41 3.22233 14663 42 3.70458 14664 43 2.95607 14665 44 2.75122 14666 45 2.98170 14667 46 3.16755 14668 47 3.42600 14669 14670 global array: LU_Q2[1:47,1:1], handle: -984 14671 14672 1 14673 ----------- 14674 1 0.00000 14675 2 0.00000 14676 3 0.00000 14677 4 0.00000 14678 5 -0.02789 14679 6 0.02749 14680 7 -0.01396 14681 8 0.00587 14682 9 -0.00580 14683 10 0.09703 14684 11 -0.05244 14685 12 -0.00281 14686 13 0.04094 14687 14 -0.10620 14688 15 0.04765 14689 16 0.04759 14690 17 -0.03766 14691 18 -0.00304 14692 19 -0.00271 14693 20 -0.00536 14694 21 0.01123 14695 22 -0.01402 14696 23 -0.00171 14697 24 0.01190 14698 25 -0.00718 14699 26 0.01275 14700 27 0.00120 14701 28 -0.00873 14702 29 0.01729 14703 30 0.00323 14704 31 -0.01559 14705 32 0.02284 14706 33 0.00256 14707 34 -0.02098 14708 35 -0.01288 14709 36 0.01749 14710 37 0.00699 14711 38 0.01345 14712 39 -0.01594 14713 40 -0.00062 14714 41 -0.02223 14715 42 0.01074 14716 43 -0.00080 14717 44 -0.00070 14718 45 -0.00098 14719 46 -0.00047 14720 47 0.00050 14721 Final S-vector 14722 Leaving RASSG3 14723 NSVAR elements of output vector from RASSG3 147240 1 -0.1738021158039102E-01 0.5910758490851111E-03 -0.4853430767327965E-01 0.5607546579480078E-01 14725 14726 Output vector from MV7 14727 ===================== 14728 14729 global array: LU_Q2[1:47,1:1], handle: -984 14730 14731 1 14732 ----------- 14733 1 0.00000 14734 2 0.00000 14735 3 0.00000 14736 4 0.00000 14737 5 -0.02789 14738 6 0.02749 14739 7 -0.01396 14740 8 0.00587 14741 9 -0.00580 14742 10 0.09703 14743 11 -0.05244 14744 12 -0.00281 14745 13 0.04094 14746 14 -0.10620 14747 15 0.04765 14748 16 0.04759 14749 17 -0.03766 14750 18 -0.00304 14751 19 -0.00271 14752 20 -0.00536 14753 21 0.01123 14754 22 -0.01402 14755 23 -0.00171 14756 24 0.01190 14757 25 -0.00718 14758 26 0.01275 14759 27 0.00120 14760 28 -0.00873 14761 29 0.01729 14762 30 0.00323 14763 31 -0.01559 14764 32 0.02284 14765 33 0.00256 14766 34 -0.02098 14767 35 -0.01288 14768 36 0.01749 14769 37 0.00699 14770 38 0.01345 14771 39 -0.01594 14772 40 -0.00062 14773 41 -0.02223 14774 42 0.01074 14775 43 -0.00080 14776 44 -0.00070 14777 45 -0.00098 14778 46 -0.00047 14779 47 0.00050 14780 14781 global array: LU_Q3[1:47,1:1], handle: -983 14782 14783 1 14784 ----------- 14785 1 -0.01738 14786 2 0.00059 14787 3 -0.04853 14788 4 0.05608 14789 5 1.48299 14790 6 1.65771 14791 7 1.85908 14792 8 2.03617 14793 9 1.84242 14794 10 1.55388 14795 11 1.78379 14796 12 1.43970 14797 13 1.88321 14798 14 1.98600 14799 15 2.24387 14800 16 1.84453 14801 17 2.34256 14802 18 2.55928 14803 19 2.71741 14804 20 2.89234 14805 21 3.05284 14806 22 2.79324 14807 23 2.91603 14808 24 3.07844 14809 25 3.27944 14810 26 3.07096 14811 27 3.27994 14812 28 3.46840 14813 29 3.29930 14814 30 3.69737 14815 31 3.57939 14816 32 3.71977 14817 33 3.01947 14818 34 3.26076 14819 35 2.89063 14820 36 3.34565 14821 37 3.54254 14822 38 3.12672 14823 39 3.60970 14824 40 2.79461 14825 41 3.22233 14826 42 3.70458 14827 43 2.95607 14828 44 2.75122 14829 45 2.98170 14830 46 3.16755 14831 47 3.42600 14832 14833 global array: COMVEC1[1:4,1:1], handle: -987 14834 14835 1 14836 ----------- 14837 1 -0.17747 14838 2 0.13152 14839 3 -0.79192 14840 4 0.56928 14841 14842 global array: COMVEC1[1:4,1:1], handle: -987 14843 14844 1 14845 ----------- 14846 1 -0.17747 14847 2 0.13152 14848 3 -0.79192 14849 4 0.56928 14850 HPQ (HQQ - E)**-1 HQP CP 14851 14852 Information from MV7: 14853 ====================== 14854 14855 Task is SIGMA 14856 Input vector to MV7 14857 =================== 14858 MV7TEST: IATP, IBTP = 1 2 14859 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 14860 ICSM, ISSM = 1 1 14861 KCLBT, KSLBT(a) == 75429849 75429545 14862 WORK(KCLBT): 14863 14864< 1> 8 14865 Output from Z_BLKFO_FOR_CISPACE 14866 ================================ 14867 14868 Generation of blocks and batches for: 14869 Space of state: 1 14870 Symmetry of state: 1 14871 14872 NOCSF = 1 14873 ZTEST: IATP, IBTP = 1 2 14874 Number of blocks 4 14875 Number of batches 1 14876 Number of blocks per batch: 14877 14878< 1> 4 14879 Output from Z_BLKFO_FOR_CISPACE 14880 ================================ 14881 14882 Generation of blocks and batches for: 14883 Space of state: 1 14884 Symmetry of state: 1 14885 14886 NOCSF = 1 14887 ZTEST: IATP, IBTP = 1 2 14888 Number of blocks 4 14889 Number of batches 1 14890 Number of blocks per batch: 14891 14892< 1> 4 14893 KCLBT, KSLBT(b) == 4 4 14894 WORK(KCLBT): 14895 14896< 1> 4 14897 ================= 14898 RASSG3 speaking: 14899 ================= 14900 RASSG3: NBATS = 1 14901 ITASK = SIGMA 14902 Output from SBLOCK 14903 ================== 14904 IPERTOP = 0 14905 SBLOCK : ISSPC,ICSPC 1 1 14906 LUC in SBLOCK 0 14907 I12 in SBLOCK = 2 14908 Ecore = -219.12036098376865 14909 NBLOCK = 4 14910 ITASK = SIGMA 14911 In SBLOCK after SBLOCKS, IDC = 2 14912 Information from RFTTS 14913 ======================= 14914 Input vector 14915 Batch of blocks 14916 ================= 14917 14918 Number of blocks in batch 4 14919 Iasm iatp ibtp : 1 1 1 14920 ============================ 149210 1 0.3966191330264751E+02 14922 Iasm iatp ibtp : 4 1 1 14923 ============================ 149240 1 -0.2938279995661771E+02 0.1251430231109485E+03 149250 2 0.1251430231109485E+03 -0.1269989650905573E+03 14926 Information from RFTTS 14927 ======================= 14928 Output vector 14929 Batch of blocks 14930 ================= 14931 14932 Number of blocks in batch 4 14933 Iasm iatp ibtp : 1 1 1 14934 ============================ 149350 1 0.3966191E+02 14936 Iasm iatp ibtp : 4 1 1 14937 ============================ 149380 1 -.2938280E+02 149390 2 0.1251430E+03 -.1269990E+03 14940 14941 ======================= 14942 Information from SCDTTS 14943 ======================= 14944 Input vector 14945 Batch of blocks 14946 ================= 14947 14948 Number of blocks in batch 4 14949 Iasm iatp ibtp : 1 1 1 14950 ============================ 149510 1 0.3966191E+02 14952 Iasm iatp ibtp : 4 1 1 14953 ============================ 149540 1 -.2938280E+02 149550 2 0.1251430E+03 -.1269990E+03 14956 Output vector 14957 Batch of blocks 14958 ================= 14959 14960 Number of blocks in batch 4 14961 Iasm iatp ibtp : 1 1 1 14962 ============================ 149630 1 0.3966191E+02 14964 Iasm iatp ibtp : 4 1 1 14965 ============================ 149660 1 -.2938280E+02 149670 2 0.1769790E+03 -.1269990E+03 14968 Leaving SBLOCK 14969 14970 global array: LU_Q1[1:4,1:1], handle: -985 14971 14972 1 14973 ----------- 14974 1 39.66191 14975 2 -29.38280 14976 3 176.97896 14977 4 -126.99897 14978 14979 global array: LU_Q1[1:4,1:1], handle: -985 14980 14981 1 14982 ----------- 14983 1 39.66191 14984 2 -29.38280 14985 3 176.97896 14986 4 -126.99897 14987 14988 global array: COMVEC1[1:4,1:1], handle: -987 14989 14990 1 14991 ----------- 14992 1 -0.17747 14993 2 0.13152 14994 3 -0.79192 14995 4 0.56928 14996 Final S-vector 14997 Leaving RASSG3 14998 NSVAR elements of output vector from RASSG3 149990 1 0.3966191330264751E+02 -0.2938279995661771E+02 0.1769789605198731E+03 -0.1269989650905573E+03 15000 15001 Output vector from MV7 15002 ===================== 15003 15004 global array: LU_Q1[1:4,1:1], handle: -985 15005 15006 1 15007 ----------- 15008 1 39.66191 15009 2 -29.38280 15010 3 176.97896 15011 4 -126.99897 15012 15013 global array: COMVEC2[1:4,1:1], handle: -986 15014 15015 1 15016 ----------- 15017 1 39.67929 15018 2 -29.38339 15019 3 177.02749 15020 4 -127.05504 15021 Summary of allocated global arrays 15022----------------------------------- 15023 array 0 => double precision INT1(1764,1), handle: -1000 15024 (1:1764,1:1) -> 0 15025 array 1 => double precision INT1O(1764,1), handle: -999 15026 (1:1764,1:1) -> 0 15027 array 2 => double precision H1(1764,1), handle: -998 15028 (1:1764,1:1) -> 0 15029 array 3 => double precision H1INA(1764,1), handle: -997 15030 (1:1764,1:1) -> 0 15031 array 4 => double precision FI(1764,1), handle: -996 15032 (1:1764,1:1) -> 0 15033 array 5 => double precision FIO(1764,1), handle: -995 15034 (1:1764,1:1) -> 0 15035 array 6 => double precision FIZ(1764,1), handle: -994 15036 (1:1764,1:1) -> 0 15037 array 7 => double precision FI_AL(1764,1), handle: -993 15038 (1:1764,1:1) -> 0 15039 array 8 => double precision FI_BE(1764,1), handle: -992 15040 (1:1764,1:1) -> 0 15041 array 9 => double precision FIFA(1764,1), handle: -991 15042 (1:1764,1:1) -> 0 15043 array 10 => double precision FA(1764,1), handle: -990 15044 (1:1764,1:1) -> 0 15045 array 11 => double precision FOCK(1764,1), handle: -989 15046 (1:1764,1:1) -> 0 15047 array 12 => double precision TPAM(1764,1), handle: -988 15048 (1:1764,1:1) -> 0 15049 array 13 => double precision COMVEC1(4,1), handle: -987 15050 (1:4,1:1) -> 0 15051 array 14 => double precision COMVEC2(4,1), handle: -986 15052 (1:4,1:1) -> 0 15053 array 15 => double precision LU_Q1(4,1), handle: -985 15054 (1:4,1:1) -> 0 15055 array 16 => double precision LU_Q2(47,1), handle: -984 15056 (1:47,1:1) -> 0 15057 array 17 => double precision LU_Q3(47,1), handle: -983 15058 (1:47,1:1) -> 0 15059 15060 15061 15062 global array: COMVEC1[1:4,1:1], handle: -987 15063 15064 1 15065 ----------- 15066 1 -0.17747 15067 2 0.13152 15068 3 -0.79192 15069 4 0.56928 15070 15071 global array: COMVEC2[1:4,1:1], handle: -986 15072 15073 1 15074 ----------- 15075 1 39.67929 15076 2 -29.38339 15077 3 177.02749 15078 4 -127.05504 15079 HPP CP: 15080 Sigma vector from AKBKSIGMA: 15081 Leaving AKBKSIGMA 15082 *** VOGs REGROUP *** 15083 CB -987 15084 HCB -986 15085 KVEC3 75097489 15086 DeBuG!!! 15087 15088 global array: COMVEC1[1:4,1:1], handle: -987 15089 15090 1 15091 ----------- 15092 1 -0.43166 15093 2 0.87708 15094 3 0.20353 15095 4 -0.05463 15096 15097 global array: COMVEC1[1:4,1:1], handle: -987 15098 15099 1 15100 ----------- 15101 1 -0.43166 15102 2 0.87708 15103 3 0.20353 15104 4 -0.05463 15105 >>> CI-OPT Iter Root E g-norm g-red 4 1-0.224382E+03 0.662E-13 0.243E+12 15106 Energy: -224.381987611904 15107 Residual norm .662E-13 15108 Info from macroiteration 2 15109 ================================ 15110 SHIFT 224.38198761190407 15111 NVAR 4 15112 MXP1,MXP2,MXQ 0 0 0 15113 dbl_mb(KVEC3) -14.691399978308853 15114 int(KCLBT),int(KCLEBT),int_mb(KCLBLK),int(KCI1BT) 4 4 1 1 15115 int_mb(KCIBT) 1 15116 int(KSLBT),int(KSLEBT),int_mb(KSLBLK),int(KSI1BT) 4 4 1 1 15117 int_mb(ISPC) -4577601908528819098 15118 KCOMVEC1 -987 15119 KCOMVEC2 -986 15120 MINDV4 in action 15121 Convergence threshold for residual = 9.9999999999999995E-007 15122 Information from AKBKSIGMA 15123 ========================== 15124 15125 LUC, LUHC = 0 0 15126 NSDP, NSDQ = 4 43 15127 Input vector to AKBKSIGMA 15128 15129 Information from MV7: 15130 ====================== 15131 15132 Task is SIGMA 15133 Input vector to MV7 15134 =================== 15135 MV7TEST: IATP, IBTP = 1 2 15136 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 15137 ICSM, ISSM = 1 1 15138 KCLBT, KSLBT(a) == 75429849 75429545 15139 WORK(KCLBT): 15140 15141< 1> 4 15142 Output from Z_BLKFO_FOR_CISPACE 15143 ================================ 15144 15145 Generation of blocks and batches for: 15146 Space of state: 2 15147 Symmetry of state: 1 15148 15149 NOCSF = 1 15150 ZTEST: IATP, IBTP = 1 2 15151 Number of blocks 16 15152 Number of batches 3 15153 Number of blocks per batch: 15154 15155< 1> 8 3 5 15156 Output from Z_BLKFO_FOR_CISPACE 15157 ================================ 15158 15159 Generation of blocks and batches for: 15160 Space of state: 1 15161 Symmetry of state: 1 15162 15163 NOCSF = 1 15164 ZTEST: IATP, IBTP = 1 2 15165 Number of blocks 4 15166 Number of batches 1 15167 Number of blocks per batch: 15168 15169< 1> 4 15170 KCLBT, KSLBT(b) == 4 8 15171 WORK(KCLBT): 15172 15173< 1> 4 15174 ================= 15175 RASSG3 speaking: 15176 ================= 15177 RASSG3: NBATS = 3 15178 ITASK = SIGMA 15179 Output from SBLOCK 15180 ================== 15181 IPERTOP = 0 15182 SBLOCK : ISSPC,ICSPC 2 1 15183 LUC in SBLOCK 0 15184 I12 in SBLOCK = 2 15185 Ecore = -219.12036098376865 15186 NBLOCK = 8 15187 ITASK = SIGMA 15188 In SBLOCK after SBLOCKS, IDC = 2 15189 Information from RFTTS 15190 ======================= 15191 Input vector 15192 Batch of blocks 15193 ================= 15194 15195 Number of blocks in batch 8 15196 Iasm iatp ibtp : 1 1 1 15197 ============================ 151980 1 0.9684983837407474E+02 15199 Iasm iatp ibtp : 4 1 1 15200 ============================ 152010 1 -0.1967828406353827E+03 -0.3229347171588448E+02 152020 2 -0.3229347171588448E+02 0.1224202890649191E+02 15203 Iasm iatp ibtp : 1 2 1 15204 ============================ 152050 1 0.1148177015422600E-01 152060 2 0.3109630683198333E-02 152070 3 -0.1473758847740633E-01 152080 4 -0.4556520148098989E-03 152090 5 -0.4505469293303743E-01 15210 Iasm iatp ibtp : 4 2 1 15211 ============================ 152120 1 -0.1785495555508672E-01 0.6103336101582336E-01 152130 2 -0.7718874379283525E-02 0.2794313448796175E-01 152140 3 -0.1272868944989733E-01 0.5583490322861203E-01 152150 4 0.1078021029557460E-01 0.2297670869993470E-01 15216 Information from RFTTS 15217 ======================= 15218 Output vector 15219 Batch of blocks 15220 ================= 15221 15222 Number of blocks in batch 8 15223 Iasm iatp ibtp : 1 1 1 15224 ============================ 152250 1 0.9684984E+02 15226 Iasm iatp ibtp : 4 1 1 15227 ============================ 152280 1 -.1967828E+03 152290 2 -.3229347E+02 0.1224203E+02 15230 Iasm iatp ibtp : 1 2 1 15231 ============================ 152320 1 0.1148177015422600E-01 152330 2 0.3109630683198333E-02 152340 3 -0.1473758847740633E-01 152350 4 -0.4556520148098989E-03 152360 5 -0.4505469293303743E-01 15237 Iasm iatp ibtp : 4 2 1 15238 ============================ 152390 1 -0.1785495555508672E-01 0.6103336101582336E-01 152400 2 -0.7718874379283525E-02 0.2794313448796175E-01 152410 3 -0.1272868944989733E-01 0.5583490322861203E-01 152420 4 0.1078021029557460E-01 0.2297670869993470E-01 15243 15244 ======================= 15245 Information from SCDTTS 15246 ======================= 15247 Input vector 15248 Batch of blocks 15249 ================= 15250 15251 Number of blocks in batch 8 15252 Iasm iatp ibtp : 1 1 1 15253 ============================ 152540 1 0.9684984E+02 15255 Iasm iatp ibtp : 4 1 1 15256 ============================ 152570 1 -.1967828E+03 152580 2 -.3229347E+02 0.1224203E+02 15259 Iasm iatp ibtp : 1 2 1 15260 ============================ 152610 1 0.1148177015422600E-01 152620 2 0.3109630683198333E-02 152630 3 -0.1473758847740633E-01 152640 4 -0.4556520148098989E-03 152650 5 -0.4505469293303743E-01 15266 Iasm iatp ibtp : 4 2 1 15267 ============================ 152680 1 -0.1785495555508672E-01 0.6103336101582336E-01 152690 2 -0.7718874379283525E-02 0.2794313448796175E-01 152700 3 -0.1272868944989733E-01 0.5583490322861203E-01 152710 4 0.1078021029557460E-01 0.2297670869993470E-01 15272 Output vector 15273 Batch of blocks 15274 ================= 15275 15276 Number of blocks in batch 8 15277 Iasm iatp ibtp : 1 1 1 15278 ============================ 152790 1 0.9684984E+02 15280 Iasm iatp ibtp : 4 1 1 15281 ============================ 152820 1 -.1967828E+03 152830 2 -.4566987E+02 0.1224203E+02 15284 Iasm iatp ibtp : 1 2 1 15285 ============================ 152860 1 0.1623767507215704E-01 152870 2 0.4397681886150597E-02 152880 3 -0.2084209750142148E-01 152890 4 -0.6443892590667855E-03 152900 5 -0.6371695779445678E-01 15291 Iasm iatp ibtp : 4 2 1 15292 ============================ 152930 1 -0.2525072030157247E-01 0.8631420690579074E-01 152940 2 -0.1091613683343697E-01 0.3951755976809088E-01 152950 3 -0.1800108525128014E-01 0.7896247739969245E-01 152960 4 0.1524551960523568E-01 0.3249397306214354E-01 15297 Leaving SBLOCK 15298 Output from SBLOCK 15299 ================== 15300 IPERTOP = 0 15301 SBLOCK : ISSPC,ICSPC 2 1 15302 LUC in SBLOCK 0 15303 I12 in SBLOCK = 2 15304 Ecore = -219.12036098376865 15305 NBLOCK = 3 15306 ITASK = SIGMA 15307 In SBLOCK after SBLOCKS, IDC = 2 15308 Information from RFTTS 15309 ======================= 15310 Input vector 15311 Batch of blocks 15312 ================= 15313 15314 Number of blocks in batch 3 15315 Iasm iatp ibtp : 1 2 2 15316 ============================ 153170 1 -0.1637480546778362E-02 -0.2866518302828553E-01 0.2005774916639432E-01 0.1569785693891244E-01 15318 -0.1892573075704936E-01 153190 2 -0.2866518302828553E-01 0.5963350470028238E-02 0.1976544507272414E-01 0.8493779900676436E-02 15320 0.1708003494233998E-01 153210 3 0.2005774916639432E-01 0.1976544507272414E-01 -0.3502756896462506E-01 -0.1077077424058920E-01 15322 -0.6448802517179444E-02 153230 4 0.1569785693891244E-01 0.8493779900676436E-02 -0.1077077424058920E-01 -0.1779558490541208E-01 15324 0.6182265429269496E-02 153250 5 -0.1892573075704936E-01 0.1708003494233998E-01 -0.6448802517179444E-02 0.6182265429269496E-02 15326 0.9105326321215326E-02 15327 Information from RFTTS 15328 ======================= 15329 Output vector 15330 Batch of blocks 15331 ================= 15332 15333 Number of blocks in batch 3 15334 Iasm iatp ibtp : 1 2 2 15335 ============================ 153360 1 -.1637481E-02 153370 2 -.2866518E-01 0.5963350E-02 153380 3 0.2005775E-01 0.1976545E-01 -.3502757E-01 153390 4 0.1569786E-01 0.8493780E-02 -.1077077E-01 -.1779558E-01 153400 5 -.1892573E-01 0.1708003E-01 -.6448803E-02 0.6182265E-02 0.9105326E-02 15341 15342 15343 ======================= 15344 Information from SCDTTS 15345 ======================= 15346 Input vector 15347 Batch of blocks 15348 ================= 15349 15350 Number of blocks in batch 3 15351 Iasm iatp ibtp : 1 2 2 15352 ============================ 153530 1 -.1637481E-02 153540 2 -.2866518E-01 0.5963350E-02 153550 3 0.2005775E-01 0.1976545E-01 -.3502757E-01 153560 4 0.1569786E-01 0.8493780E-02 -.1077077E-01 -.1779558E-01 153570 5 -.1892573E-01 0.1708003E-01 -.6448803E-02 0.6182265E-02 0.9105326E-02 15358 15359 Output vector 15360 Batch of blocks 15361 ================= 15362 15363 Number of blocks in batch 3 15364 Iasm iatp ibtp : 1 2 2 15365 ============================ 153660 1 -.1637481E-02 153670 2 -.4053869E-01 0.5963350E-02 153680 3 0.2836594E-01 0.2795256E-01 -.3502757E-01 153690 4 0.2220012E-01 0.1201202E-01 -.1523218E-01 -.1779558E-01 153700 5 -.2676503E-01 0.2415482E-01 -.9119984E-02 0.8743044E-02 0.9105326E-02 15371 15372 Leaving SBLOCK 15373 Output from SBLOCK 15374 ================== 15375 IPERTOP = 0 15376 SBLOCK : ISSPC,ICSPC 2 1 15377 LUC in SBLOCK 0 15378 I12 in SBLOCK = 2 15379 Ecore = -219.12036098376865 15380 NBLOCK = 5 15381 ITASK = SIGMA 15382 In SBLOCK after SBLOCKS, IDC = 2 15383 Information from RFTTS 15384 ======================= 15385 Input vector 15386 Batch of blocks 15387 ================= 15388 15389 Number of blocks in batch 5 15390 Iasm iatp ibtp : 4 2 2 15391 ============================ 153920 1 0.7447716853351970E-01 0.3921246160310097E-01 -0.2449079935930380E-01 -0.7066192658309252E-02 15393 153940 2 0.3921246160310097E-01 0.3223158083998050E-01 0.1466540353188756E-01 0.6112979966936626E-02 15395 153960 3 -0.2449079935930380E-01 0.1466540353188756E-01 0.3944454843998958E-01 -0.5221724571121002E-02 15397 153980 4 -0.7066192658309252E-02 0.6112979966936626E-02 -0.5221724571121002E-02 -0.1599626386934070E-01 15399 15400 Iasm iatp ibtp : 1 3 1 15401 ============================ 154020 1 -0.4067588133811703E-02 15403 Iasm iatp ibtp : 4 3 1 15404 ============================ 154050 1 0.5565068602254445E-02 0.6173901411298068E-03 154060 2 0.2414631410452423E-02 0.6928546233286997E-04 15407 Information from RFTTS 15408 ======================= 15409 Output vector 15410 Batch of blocks 15411 ================= 15412 15413 Number of blocks in batch 5 15414 Iasm iatp ibtp : 4 2 2 15415 ============================ 154160 1 0.7447717E-01 154170 2 0.3921246E-01 0.3223158E-01 154180 3 -.2449080E-01 0.1466540E-01 0.3944455E-01 154190 4 -.7066193E-02 0.6112980E-02 -.5221725E-02 -.1599626E-01 15420 Iasm iatp ibtp : 1 3 1 15421 ============================ 154220 1 -0.4067588133811703E-02 15423 Iasm iatp ibtp : 4 3 1 15424 ============================ 154250 1 0.5565068602254445E-02 0.6173901411298068E-03 154260 2 0.2414631410452423E-02 0.6928546233286997E-04 15427 15428 ======================= 15429 Information from SCDTTS 15430 ======================= 15431 Input vector 15432 Batch of blocks 15433 ================= 15434 15435 Number of blocks in batch 5 15436 Iasm iatp ibtp : 4 2 2 15437 ============================ 154380 1 0.7447717E-01 154390 2 0.3921246E-01 0.3223158E-01 154400 3 -.2449080E-01 0.1466540E-01 0.3944455E-01 154410 4 -.7066193E-02 0.6112980E-02 -.5221725E-02 -.1599626E-01 15442 Iasm iatp ibtp : 1 3 1 15443 ============================ 154440 1 -0.4067588133811703E-02 15445 Iasm iatp ibtp : 4 3 1 15446 ============================ 154470 1 0.5565068602254445E-02 0.6173901411298068E-03 154480 2 0.2414631410452423E-02 0.6928546233286997E-04 15449 Output vector 15450 Batch of blocks 15451 ================= 15452 15453 Number of blocks in batch 5 15454 Iasm iatp ibtp : 4 2 2 15455 ============================ 154560 1 0.7447717E-01 154570 2 0.5545480E-01 0.3223158E-01 154580 3 -.3463522E-01 0.2074001E-01 0.3944455E-01 154590 4 -.9993105E-02 0.8645059E-02 -.7384634E-02 -.1599626E-01 15460 Iasm iatp ibtp : 1 3 1 15461 ============================ 154620 1 -0.5752438304984379E-02 15463 Iasm iatp ibtp : 4 3 1 15464 ============================ 154650 1 0.7870195492844921E-02 0.8731215108612121E-03 154660 2 0.3414804488793893E-02 0.9798444050643495E-04 15467 Leaving SBLOCK 15468 15469 global array: LU_Q2[1:47,1:1], handle: -984 15470 15471 1 15472 ----------- 15473 1 96.84984 15474 2 -196.78284 15475 3 -45.66987 15476 4 12.24203 15477 5 0.01624 15478 6 0.00440 15479 7 -0.02084 15480 8 -0.00064 15481 9 -0.06372 15482 10 -0.02525 15483 11 -0.01092 15484 12 -0.01800 15485 13 0.01525 15486 14 0.08631 15487 15 0.03952 15488 16 0.07896 15489 17 0.03249 15490 18 -0.00164 15491 19 -0.04054 15492 20 0.02837 15493 21 0.02220 15494 22 -0.02677 15495 23 0.00596 15496 24 0.02795 15497 25 0.01201 15498 26 0.02415 15499 27 -0.03503 15500 28 -0.01523 15501 29 -0.00912 15502 30 -0.01780 15503 31 0.00874 15504 32 0.00911 15505 33 0.07448 15506 34 0.05545 15507 35 -0.03464 15508 36 -0.00999 15509 37 0.03223 15510 38 0.02074 15511 39 0.00865 15512 40 0.03944 15513 41 -0.00738 15514 42 -0.01600 15515 43 -0.00575 15516 44 0.00787 15517 45 0.00341 15518 46 0.00087 15519 47 0.00010 15520 15521 global array: LU_Q2[1:47,1:1], handle: -984 15522 15523 1 15524 ----------- 15525 1 96.84984 15526 2 -196.78284 15527 3 -45.66987 15528 4 12.24203 15529 5 0.01624 15530 6 0.00440 15531 7 -0.02084 15532 8 -0.00064 15533 9 -0.06372 15534 10 -0.02525 15535 11 -0.01092 15536 12 -0.01800 15537 13 0.01525 15538 14 0.08631 15539 15 0.03952 15540 16 0.07896 15541 17 0.03249 15542 18 -0.00164 15543 19 -0.04054 15544 20 0.02837 15545 21 0.02220 15546 22 -0.02677 15547 23 0.00596 15548 24 0.02795 15549 25 0.01201 15550 26 0.02415 15551 27 -0.03503 15552 28 -0.01523 15553 29 -0.00912 15554 30 -0.01780 15555 31 0.00874 15556 32 0.00911 15557 33 0.07448 15558 34 0.05545 15559 35 -0.03464 15560 36 -0.00999 15561 37 0.03223 15562 38 0.02074 15563 39 0.00865 15564 40 0.03944 15565 41 -0.00738 15566 42 -0.01600 15567 43 -0.00575 15568 44 0.00787 15569 45 0.00341 15570 46 0.00087 15571 47 0.00010 15572 15573 global array: COMVEC1[1:4,1:1], handle: -987 15574 15575 1 15576 ----------- 15577 1 -0.43166 15578 2 0.87708 15579 3 0.20353 15580 4 -0.05463 15581 Final S-vector 15582 Leaving RASSG3 15583 NSVAR elements of output vector from RASSG3 155840 1 0.7447716853351970E-01 0.5545479501313963E-01 -0.3463522060728574E-01 -0.9993105491722137E-02 15585 15586 Output vector from MV7 15587 ===================== 15588 15589 global array: COMVEC1[1:4,1:1], handle: -987 15590 15591 1 15592 ----------- 15593 1 -0.43166 15594 2 0.87708 15595 3 0.20353 15596 4 -0.05463 15597 15598 global array: LU_Q2[1:47,1:1], handle: -984 15599 15600 1 15601 ----------- 15602 1 96.84984 15603 2 -196.78284 15604 3 -45.66987 15605 4 12.24203 15606 5 0.01624 15607 6 0.00440 15608 7 -0.02084 15609 8 -0.00064 15610 9 -0.06372 15611 10 -0.02525 15612 11 -0.01092 15613 12 -0.01800 15614 13 0.01525 15615 14 0.08631 15616 15 0.03952 15617 16 0.07896 15618 17 0.03249 15619 18 -0.00164 15620 19 -0.04054 15621 20 0.02837 15622 21 0.02220 15623 22 -0.02677 15624 23 0.00596 15625 24 0.02795 15626 25 0.01201 15627 26 0.02415 15628 27 -0.03503 15629 28 -0.01523 15630 29 -0.00912 15631 30 -0.01780 15632 31 0.00874 15633 32 0.00911 15634 33 0.07448 15635 34 0.05545 15636 35 -0.03464 15637 36 -0.00999 15638 37 0.03223 15639 38 0.02074 15640 39 0.00865 15641 40 0.03944 15642 41 -0.00738 15643 42 -0.01600 15644 43 -0.00575 15645 44 0.00787 15646 45 0.00341 15647 46 0.00087 15648 47 0.00010 15649 H(QP)P CP accomplished 15650 Copy P space terms to LU_Q1 15651 15652 global array: LU_Q1[1:4,1:1], handle: -985 15653 15654 1 15655 ----------- 15656 1 96.84984 15657 2 -196.78284 15658 3 -45.66987 15659 4 12.24203 15660 15661 global array: LU_Q2[1:47,1:1], handle: -984 15662 15663 1 15664 ----------- 15665 1 96.84984 15666 2 -196.78284 15667 3 -45.66987 15668 4 12.24203 15669 5 0.01624 15670 6 0.00440 15671 7 -0.02084 15672 8 -0.00064 15673 9 -0.06372 15674 10 -0.02525 15675 11 -0.01092 15676 12 -0.01800 15677 13 0.01525 15678 14 0.08631 15679 15 0.03952 15680 16 0.07896 15681 17 0.03249 15682 18 -0.00164 15683 19 -0.04054 15684 20 0.02837 15685 21 0.02220 15686 22 -0.02677 15687 23 0.00596 15688 24 0.02795 15689 25 0.01201 15690 26 0.02415 15691 27 -0.03503 15692 28 -0.01523 15693 29 -0.00912 15694 30 -0.01780 15695 31 0.00874 15696 32 0.00911 15697 33 0.07448 15698 34 0.05545 15699 35 -0.03464 15700 36 -0.00999 15701 37 0.03223 15702 38 0.02074 15703 39 0.00865 15704 40 0.03944 15705 41 -0.00738 15706 42 -0.01600 15707 43 -0.00575 15708 44 0.00787 15709 45 0.00341 15710 46 0.00087 15711 47 0.00010 15712 HQP CP calculated 15713 Entering CSDIAGM 15714 ================= 15715 IH0_CSF, ICS = 2 2 15716 15717 global array: LU_Q3[1:47,1:1], handle: -983 15718 15719 1 15720 ----------- 15721 1 -223.89030 15722 2 -224.24023 15723 3 -223.81962 15724 4 -223.34448 15725 5 -222.88095 15726 6 -222.70623 15727 7 -222.50487 15728 8 -222.32777 15729 9 -222.52152 15730 10 -222.81007 15731 11 -222.58016 15732 12 -222.92424 15733 13 -222.48073 15734 14 -222.37795 15735 15 -222.12007 15736 16 -222.51942 15737 17 -222.02138 15738 18 -221.80467 15739 19 -221.64654 15740 20 -221.47160 15741 21 -221.31110 15742 22 -221.57071 15743 23 -221.44791 15744 24 -221.28551 15745 25 -221.08451 15746 26 -221.29299 15747 27 -221.08401 15748 28 -220.89554 15749 29 -221.06464 15750 30 -220.66658 15751 31 -220.78455 15752 32 -220.64418 15753 33 -221.34447 15754 34 -221.10319 15755 35 -221.47331 15756 36 -221.01830 15757 37 -220.82141 15758 38 -221.23723 15759 39 -220.75424 15760 40 -221.56933 15761 41 -221.14161 15762 42 -220.65936 15763 43 -221.40788 15764 44 -221.61272 15765 45 -221.38224 15766 46 -221.19639 15767 47 -220.93794 15768 15769 global array: LU_Q2[1:47,1:1], handle: -984 15770 15771 1 15772 ----------- 15773 1 0.00000 15774 2 0.00000 15775 3 0.00000 15776 4 0.00000 15777 5 0.01082 15778 6 0.00262 15779 7 -0.01110 15780 8 -0.00031 15781 9 -0.03425 15782 10 -0.01606 15783 11 -0.00606 15784 12 -0.01235 15785 13 0.00802 15786 14 0.04307 15787 15 0.01747 15788 16 0.04239 15789 17 0.01377 15790 18 -0.00064 15791 19 -0.01482 15792 20 0.00975 15793 21 0.00723 15794 22 -0.00952 15795 23 0.00203 15796 24 0.00903 15797 25 0.00364 15798 26 0.00782 15799 27 -0.01062 15800 28 -0.00437 15801 29 -0.00275 15802 30 -0.00479 15803 31 0.00243 15804 32 0.00244 15805 33 0.02452 15806 34 0.01691 15807 35 -0.01191 15808 36 -0.00297 15809 37 0.00905 15810 38 0.00660 15811 39 0.00238 15812 40 0.01402 15813 41 -0.00228 15814 42 -0.00430 15815 43 -0.00193 15816 44 0.00284 15817 45 0.00114 15818 46 0.00027 15819 47 0.00003 15820 15821 global array: LU_Q2[1:47,1:1], handle: -984 15822 15823 1 15824 ----------- 15825 1 0.00000 15826 2 0.00000 15827 3 0.00000 15828 4 0.00000 15829 5 0.01082 15830 6 0.00262 15831 7 -0.01110 15832 8 -0.00031 15833 9 -0.03425 15834 10 -0.01606 15835 11 -0.00606 15836 12 -0.01235 15837 13 0.00802 15838 14 0.04307 15839 15 0.01747 15840 16 0.04239 15841 17 0.01377 15842 18 -0.00064 15843 19 -0.01482 15844 20 0.00975 15845 21 0.00723 15846 22 -0.00952 15847 23 0.00203 15848 24 0.00903 15849 25 0.00364 15850 26 0.00782 15851 27 -0.01062 15852 28 -0.00437 15853 29 -0.00275 15854 30 -0.00479 15855 31 0.00243 15856 32 0.00244 15857 33 0.02452 15858 34 0.01691 15859 35 -0.01191 15860 36 -0.00297 15861 37 0.00905 15862 38 0.00660 15863 39 0.00238 15864 40 0.01402 15865 41 -0.00228 15866 42 -0.00430 15867 43 -0.00193 15868 44 0.00284 15869 45 0.00114 15870 46 0.00027 15871 47 0.00003 15872 Diagonal HQQ is here 15873 Shift : 224.38198761190407 15874 Apres H0M1TD 15875 (HQQ - E)**-1 HQP CP 15876 15877 Information from MV7: 15878 ====================== 15879 15880 Task is SIGMA 15881 Input vector to MV7 15882 =================== 15883 MV7TEST: IATP, IBTP = 1 2 15884 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 15885 ICSM, ISSM = 1 1 15886 KCLBT, KSLBT(a) == 75429849 75429545 15887 WORK(KCLBT): 15888 15889< 1> 4 15890 Output from Z_BLKFO_FOR_CISPACE 15891 ================================ 15892 15893 Generation of blocks and batches for: 15894 Space of state: 1 15895 Symmetry of state: 1 15896 15897 NOCSF = 1 15898 ZTEST: IATP, IBTP = 1 2 15899 Number of blocks 4 15900 Number of batches 1 15901 Number of blocks per batch: 15902 15903< 1> 4 15904 Output from Z_BLKFO_FOR_CISPACE 15905 ================================ 15906 15907 Generation of blocks and batches for: 15908 Space of state: 2 15909 Symmetry of state: 1 15910 15911 NOCSF = 1 15912 ZTEST: IATP, IBTP = 1 2 15913 Number of blocks 16 15914 Number of batches 3 15915 Number of blocks per batch: 15916 15917< 1> 8 3 5 15918 KCLBT, KSLBT(b) == 8 4 15919 WORK(KCLBT): 15920 15921< 1> 8 15922 ================= 15923 RASSG3 speaking: 15924 ================= 15925 RASSG3: NBATS = 1 15926 ITASK = SIGMA 15927 Output from SBLOCK 15928 ================== 15929 IPERTOP = 0 15930 SBLOCK : ISSPC,ICSPC 1 2 15931 LUC in SBLOCK 0 15932 I12 in SBLOCK = 2 15933 Ecore = -219.12036098376865 15934 NBLOCK = 4 15935 ITASK = SIGMA 15936 In SBLOCK after SBLOCKS, IDC = 2 15937 Information from RFTTS 15938 ======================= 15939 Input vector 15940 Batch of blocks 15941 ================= 15942 15943 Number of blocks in batch 4 15944 Iasm iatp ibtp : 1 1 1 15945 ============================ 159460 1 -0.6759621571578597E-02 15947 Iasm iatp ibtp : 4 1 1 15948 ============================ 159490 1 0.1691340970050582E-01 -0.1184670928041027E-02 159500 2 -0.1184670928041027E-02 -0.1690347898261365E-01 15951 Information from RFTTS 15952 ======================= 15953 Output vector 15954 Batch of blocks 15955 ================= 15956 15957 Number of blocks in batch 4 15958 Iasm iatp ibtp : 1 1 1 15959 ============================ 159600 1 -.6759622E-02 15961 Iasm iatp ibtp : 4 1 1 15962 ============================ 159630 1 0.1691341E-01 159640 2 -.1184671E-02 -.1690348E-01 15965 15966 ======================= 15967 Information from SCDTTS 15968 ======================= 15969 Input vector 15970 Batch of blocks 15971 ================= 15972 15973 Number of blocks in batch 4 15974 Iasm iatp ibtp : 1 1 1 15975 ============================ 159760 1 -.6759622E-02 15977 Iasm iatp ibtp : 4 1 1 15978 ============================ 159790 1 0.1691341E-01 159800 2 -.1184671E-02 -.1690348E-01 15981 Output vector 15982 Batch of blocks 15983 ================= 15984 15985 Number of blocks in batch 4 15986 Iasm iatp ibtp : 1 1 1 15987 ============================ 159880 1 -.6759622E-02 15989 Iasm iatp ibtp : 4 1 1 15990 ============================ 159910 1 0.1691341E-01 159920 2 -.1675378E-02 -.1690348E-01 15993 Leaving SBLOCK 15994 15995 global array: LU_Q3[1:47,1:1], handle: -983 15996 15997 1 15998 ----------- 15999 1 -0.00676 16000 2 0.01691 16001 3 -0.00168 16002 4 -0.01690 16003 5 1.50104 16004 6 1.67576 16005 7 1.87712 16006 8 2.05421 16007 9 1.86047 16008 10 1.57192 16009 11 1.80183 16010 12 1.45775 16011 13 1.90126 16012 14 2.00404 16013 15 2.26192 16014 16 1.86257 16015 17 2.36061 16016 18 2.57732 16017 19 2.73545 16018 20 2.91039 16019 21 3.07089 16020 22 2.81128 16021 23 2.93408 16022 24 3.09648 16023 25 3.29748 16024 26 3.08900 16025 27 3.29798 16026 28 3.48645 16027 29 3.31734 16028 30 3.71541 16029 31 3.59743 16030 32 3.73781 16031 33 3.03752 16032 34 3.27880 16033 35 2.90867 16034 36 3.36369 16035 37 3.56058 16036 38 3.14476 16037 39 3.62774 16038 40 2.81265 16039 41 3.24037 16040 42 3.72262 16041 43 2.97411 16042 44 2.76927 16043 45 2.99975 16044 46 3.18560 16045 47 3.44404 16046 16047 global array: LU_Q3[1:47,1:1], handle: -983 16048 16049 1 16050 ----------- 16051 1 -0.00676 16052 2 0.01691 16053 3 -0.00168 16054 4 -0.01690 16055 5 1.50104 16056 6 1.67576 16057 7 1.87712 16058 8 2.05421 16059 9 1.86047 16060 10 1.57192 16061 11 1.80183 16062 12 1.45775 16063 13 1.90126 16064 14 2.00404 16065 15 2.26192 16066 16 1.86257 16067 17 2.36061 16068 18 2.57732 16069 19 2.73545 16070 20 2.91039 16071 21 3.07089 16072 22 2.81128 16073 23 2.93408 16074 24 3.09648 16075 25 3.29748 16076 26 3.08900 16077 27 3.29798 16078 28 3.48645 16079 29 3.31734 16080 30 3.71541 16081 31 3.59743 16082 32 3.73781 16083 33 3.03752 16084 34 3.27880 16085 35 2.90867 16086 36 3.36369 16087 37 3.56058 16088 38 3.14476 16089 39 3.62774 16090 40 2.81265 16091 41 3.24037 16092 42 3.72262 16093 43 2.97411 16094 44 2.76927 16095 45 2.99975 16096 46 3.18560 16097 47 3.44404 16098 16099 global array: LU_Q2[1:47,1:1], handle: -984 16100 16101 1 16102 ----------- 16103 1 0.00000 16104 2 0.00000 16105 3 0.00000 16106 4 0.00000 16107 5 0.01082 16108 6 0.00262 16109 7 -0.01110 16110 8 -0.00031 16111 9 -0.03425 16112 10 -0.01606 16113 11 -0.00606 16114 12 -0.01235 16115 13 0.00802 16116 14 0.04307 16117 15 0.01747 16118 16 0.04239 16119 17 0.01377 16120 18 -0.00064 16121 19 -0.01482 16122 20 0.00975 16123 21 0.00723 16124 22 -0.00952 16125 23 0.00203 16126 24 0.00903 16127 25 0.00364 16128 26 0.00782 16129 27 -0.01062 16130 28 -0.00437 16131 29 -0.00275 16132 30 -0.00479 16133 31 0.00243 16134 32 0.00244 16135 33 0.02452 16136 34 0.01691 16137 35 -0.01191 16138 36 -0.00297 16139 37 0.00905 16140 38 0.00660 16141 39 0.00238 16142 40 0.01402 16143 41 -0.00228 16144 42 -0.00430 16145 43 -0.00193 16146 44 0.00284 16147 45 0.00114 16148 46 0.00027 16149 47 0.00003 16150 Final S-vector 16151 Leaving RASSG3 16152 NSVAR elements of output vector from RASSG3 161530 1 -0.6759621571578597E-02 0.1691340970050582E-01 -0.1675377693384741E-02 -0.1690347898261365E-01 16154 16155 Output vector from MV7 16156 ===================== 16157 16158 global array: LU_Q2[1:47,1:1], handle: -984 16159 16160 1 16161 ----------- 16162 1 0.00000 16163 2 0.00000 16164 3 0.00000 16165 4 0.00000 16166 5 0.01082 16167 6 0.00262 16168 7 -0.01110 16169 8 -0.00031 16170 9 -0.03425 16171 10 -0.01606 16172 11 -0.00606 16173 12 -0.01235 16174 13 0.00802 16175 14 0.04307 16176 15 0.01747 16177 16 0.04239 16178 17 0.01377 16179 18 -0.00064 16180 19 -0.01482 16181 20 0.00975 16182 21 0.00723 16183 22 -0.00952 16184 23 0.00203 16185 24 0.00903 16186 25 0.00364 16187 26 0.00782 16188 27 -0.01062 16189 28 -0.00437 16190 29 -0.00275 16191 30 -0.00479 16192 31 0.00243 16193 32 0.00244 16194 33 0.02452 16195 34 0.01691 16196 35 -0.01191 16197 36 -0.00297 16198 37 0.00905 16199 38 0.00660 16200 39 0.00238 16201 40 0.01402 16202 41 -0.00228 16203 42 -0.00430 16204 43 -0.00193 16205 44 0.00284 16206 45 0.00114 16207 46 0.00027 16208 47 0.00003 16209 16210 global array: LU_Q3[1:47,1:1], handle: -983 16211 16212 1 16213 ----------- 16214 1 -0.00676 16215 2 0.01691 16216 3 -0.00168 16217 4 -0.01690 16218 5 1.50104 16219 6 1.67576 16220 7 1.87712 16221 8 2.05421 16222 9 1.86047 16223 10 1.57192 16224 11 1.80183 16225 12 1.45775 16226 13 1.90126 16227 14 2.00404 16228 15 2.26192 16229 16 1.86257 16230 17 2.36061 16231 18 2.57732 16232 19 2.73545 16233 20 2.91039 16234 21 3.07089 16235 22 2.81128 16236 23 2.93408 16237 24 3.09648 16238 25 3.29748 16239 26 3.08900 16240 27 3.29798 16241 28 3.48645 16242 29 3.31734 16243 30 3.71541 16244 31 3.59743 16245 32 3.73781 16246 33 3.03752 16247 34 3.27880 16248 35 2.90867 16249 36 3.36369 16250 37 3.56058 16251 38 3.14476 16252 39 3.62774 16253 40 2.81265 16254 41 3.24037 16255 42 3.72262 16256 43 2.97411 16257 44 2.76927 16258 45 2.99975 16259 46 3.18560 16260 47 3.44404 16261 16262 global array: COMVEC1[1:4,1:1], handle: -987 16263 16264 1 16265 ----------- 16266 1 -0.43166 16267 2 0.87708 16268 3 0.20353 16269 4 -0.05463 16270 16271 global array: COMVEC1[1:4,1:1], handle: -987 16272 16273 1 16274 ----------- 16275 1 -0.43166 16276 2 0.87708 16277 3 0.20353 16278 4 -0.05463 16279 HPQ (HQQ - E)**-1 HQP CP 16280 16281 Information from MV7: 16282 ====================== 16283 16284 Task is SIGMA 16285 Input vector to MV7 16286 =================== 16287 MV7TEST: IATP, IBTP = 1 2 16288 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 16289 ICSM, ISSM = 1 1 16290 KCLBT, KSLBT(a) == 75429849 75429545 16291 WORK(KCLBT): 16292 16293< 1> 8 16294 Output from Z_BLKFO_FOR_CISPACE 16295 ================================ 16296 16297 Generation of blocks and batches for: 16298 Space of state: 1 16299 Symmetry of state: 1 16300 16301 NOCSF = 1 16302 ZTEST: IATP, IBTP = 1 2 16303 Number of blocks 4 16304 Number of batches 1 16305 Number of blocks per batch: 16306 16307< 1> 4 16308 Output from Z_BLKFO_FOR_CISPACE 16309 ================================ 16310 16311 Generation of blocks and batches for: 16312 Space of state: 1 16313 Symmetry of state: 1 16314 16315 NOCSF = 1 16316 ZTEST: IATP, IBTP = 1 2 16317 Number of blocks 4 16318 Number of batches 1 16319 Number of blocks per batch: 16320 16321< 1> 4 16322 KCLBT, KSLBT(b) == 4 4 16323 WORK(KCLBT): 16324 16325< 1> 4 16326 ================= 16327 RASSG3 speaking: 16328 ================= 16329 RASSG3: NBATS = 1 16330 ITASK = SIGMA 16331 Output from SBLOCK 16332 ================== 16333 IPERTOP = 0 16334 SBLOCK : ISSPC,ICSPC 1 1 16335 LUC in SBLOCK 0 16336 I12 in SBLOCK = 2 16337 Ecore = -219.12036098376865 16338 NBLOCK = 4 16339 ITASK = SIGMA 16340 In SBLOCK after SBLOCKS, IDC = 2 16341 Information from RFTTS 16342 ======================= 16343 Input vector 16344 Batch of blocks 16345 ================= 16346 16347 Number of blocks in batch 4 16348 Iasm iatp ibtp : 1 1 1 16349 ============================ 163500 1 0.9684983837407474E+02 16351 Iasm iatp ibtp : 4 1 1 16352 ============================ 163530 1 -0.1967828406353827E+03 -0.3229347171588448E+02 163540 2 -0.3229347171588448E+02 0.1224202890649191E+02 16355 Information from RFTTS 16356 ======================= 16357 Output vector 16358 Batch of blocks 16359 ================= 16360 16361 Number of blocks in batch 4 16362 Iasm iatp ibtp : 1 1 1 16363 ============================ 163640 1 0.9684984E+02 16365 Iasm iatp ibtp : 4 1 1 16366 ============================ 163670 1 -.1967828E+03 163680 2 -.3229347E+02 0.1224203E+02 16369 16370 ======================= 16371 Information from SCDTTS 16372 ======================= 16373 Input vector 16374 Batch of blocks 16375 ================= 16376 16377 Number of blocks in batch 4 16378 Iasm iatp ibtp : 1 1 1 16379 ============================ 163800 1 0.9684984E+02 16381 Iasm iatp ibtp : 4 1 1 16382 ============================ 163830 1 -.1967828E+03 163840 2 -.3229347E+02 0.1224203E+02 16385 Output vector 16386 Batch of blocks 16387 ================= 16388 16389 Number of blocks in batch 4 16390 Iasm iatp ibtp : 1 1 1 16391 ============================ 163920 1 0.9684984E+02 16393 Iasm iatp ibtp : 4 1 1 16394 ============================ 163950 1 -.1967828E+03 163960 2 -.4566987E+02 0.1224203E+02 16397 Leaving SBLOCK 16398 16399 global array: LU_Q1[1:4,1:1], handle: -985 16400 16401 1 16402 ----------- 16403 1 96.84984 16404 2 -196.78284 16405 3 -45.66987 16406 4 12.24203 16407 16408 global array: LU_Q1[1:4,1:1], handle: -985 16409 16410 1 16411 ----------- 16412 1 96.84984 16413 2 -196.78284 16414 3 -45.66987 16415 4 12.24203 16416 16417 global array: COMVEC1[1:4,1:1], handle: -987 16418 16419 1 16420 ----------- 16421 1 -0.43166 16422 2 0.87708 16423 3 0.20353 16424 4 -0.05463 16425 Final S-vector 16426 Leaving RASSG3 16427 NSVAR elements of output vector from RASSG3 164280 1 0.9684983837407474E+02 -0.1967828406353827E+03 -0.4566986567671578E+02 0.1224202890649191E+02 16429 16430 Output vector from MV7 16431 ===================== 16432 16433 global array: LU_Q1[1:4,1:1], handle: -985 16434 16435 1 16436 ----------- 16437 1 96.84984 16438 2 -196.78284 16439 3 -45.66987 16440 4 12.24203 16441 16442 global array: COMVEC2[1:4,1:1], handle: -986 16443 16444 1 16445 ----------- 16446 1 96.85660 16447 2 -196.79975 16448 3 -45.66819 16449 4 12.25893 16450 Summary of allocated global arrays 16451----------------------------------- 16452 array 0 => double precision INT1(1764,1), handle: -1000 16453 (1:1764,1:1) -> 0 16454 array 1 => double precision INT1O(1764,1), handle: -999 16455 (1:1764,1:1) -> 0 16456 array 2 => double precision H1(1764,1), handle: -998 16457 (1:1764,1:1) -> 0 16458 array 3 => double precision H1INA(1764,1), handle: -997 16459 (1:1764,1:1) -> 0 16460 array 4 => double precision FI(1764,1), handle: -996 16461 (1:1764,1:1) -> 0 16462 array 5 => double precision FIO(1764,1), handle: -995 16463 (1:1764,1:1) -> 0 16464 array 6 => double precision FIZ(1764,1), handle: -994 16465 (1:1764,1:1) -> 0 16466 array 7 => double precision FI_AL(1764,1), handle: -993 16467 (1:1764,1:1) -> 0 16468 array 8 => double precision FI_BE(1764,1), handle: -992 16469 (1:1764,1:1) -> 0 16470 array 9 => double precision FIFA(1764,1), handle: -991 16471 (1:1764,1:1) -> 0 16472 array 10 => double precision FA(1764,1), handle: -990 16473 (1:1764,1:1) -> 0 16474 array 11 => double precision FOCK(1764,1), handle: -989 16475 (1:1764,1:1) -> 0 16476 array 12 => double precision TPAM(1764,1), handle: -988 16477 (1:1764,1:1) -> 0 16478 array 13 => double precision COMVEC1(4,1), handle: -987 16479 (1:4,1:1) -> 0 16480 array 14 => double precision COMVEC2(4,1), handle: -986 16481 (1:4,1:1) -> 0 16482 array 15 => double precision LU_Q1(4,1), handle: -985 16483 (1:4,1:1) -> 0 16484 array 16 => double precision LU_Q2(47,1), handle: -984 16485 (1:47,1:1) -> 0 16486 array 17 => double precision LU_Q3(47,1), handle: -983 16487 (1:47,1:1) -> 0 16488 16489 16490 16491 global array: COMVEC1[1:4,1:1], handle: -987 16492 16493 1 16494 ----------- 16495 1 -0.43166 16496 2 0.87708 16497 3 0.20353 16498 4 -0.05463 16499 16500 global array: COMVEC2[1:4,1:1], handle: -986 16501 16502 1 16503 ----------- 16504 1 96.85660 16505 2 -196.79975 16506 3 -45.66819 16507 4 12.25893 16508 HPP CP: 16509 Sigma vector from AKBKSIGMA: 16510 Leaving AKBKSIGMA 16511 *** VOGs REGROUP *** 16512 CB -987 16513 HCB -986 16514 KVEC3 75097489 16515 DeBuG!!! 16516 16517 global array: COMVEC1[1:4,1:1], handle: -987 16518 16519 1 16520 ----------- 16521 1 0.28264 16522 2 0.21488 16523 3 -0.53274 16524 4 -0.76820 16525 16526 global array: COMVEC1[1:4,1:1], handle: -987 16527 16528 1 16529 ----------- 16530 1 0.28264 16531 2 0.21488 16532 3 -0.53274 16533 4 -0.76820 16534 Information from AKBKSIGMA 16535 ========================== 16536 16537 LUC, LUHC = 0 0 16538 NSDP, NSDQ = 4 43 16539 Input vector to AKBKSIGMA 16540 16541 Information from MV7: 16542 ====================== 16543 16544 Task is SIGMA 16545 Input vector to MV7 16546 =================== 16547 MV7TEST: IATP, IBTP = 1 2 16548 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 16549 ICSM, ISSM = 1 1 16550 KCLBT, KSLBT(a) == 75429849 75429545 16551 WORK(KCLBT): 16552 16553< 1> 4 16554 Output from Z_BLKFO_FOR_CISPACE 16555 ================================ 16556 16557 Generation of blocks and batches for: 16558 Space of state: 2 16559 Symmetry of state: 1 16560 16561 NOCSF = 1 16562 ZTEST: IATP, IBTP = 1 2 16563 Number of blocks 16 16564 Number of batches 3 16565 Number of blocks per batch: 16566 16567< 1> 8 3 5 16568 Output from Z_BLKFO_FOR_CISPACE 16569 ================================ 16570 16571 Generation of blocks and batches for: 16572 Space of state: 1 16573 Symmetry of state: 1 16574 16575 NOCSF = 1 16576 ZTEST: IATP, IBTP = 1 2 16577 Number of blocks 4 16578 Number of batches 1 16579 Number of blocks per batch: 16580 16581< 1> 4 16582 KCLBT, KSLBT(b) == 4 8 16583 WORK(KCLBT): 16584 16585< 1> 4 16586 ================= 16587 RASSG3 speaking: 16588 ================= 16589 RASSG3: NBATS = 3 16590 ITASK = SIGMA 16591 Output from SBLOCK 16592 ================== 16593 IPERTOP = 0 16594 SBLOCK : ISSPC,ICSPC 2 1 16595 LUC in SBLOCK 0 16596 I12 in SBLOCK = 2 16597 Ecore = -219.12036098376865 16598 NBLOCK = 8 16599 ITASK = SIGMA 16600 In SBLOCK after SBLOCKS, IDC = 2 16601 Information from RFTTS 16602 ======================= 16603 Input vector 16604 Batch of blocks 16605 ================= 16606 16607 Number of blocks in batch 8 16608 Iasm iatp ibtp : 1 1 1 16609 ============================ 166100 1 -0.6343615003169616E+02 16611 Iasm iatp ibtp : 4 1 1 16612 ============================ 166130 1 -0.4819909997219055E+02 0.8438914316961646E+02 166140 2 0.8438914316961646E+02 0.1717363845615124E+03 16615 Iasm iatp ibtp : 1 2 1 16616 ============================ 166170 1 0.2470649445600349E-01 166180 2 -0.2866194261805308E-01 166190 3 -0.3366249152794379E-01 166200 4 0.3979155846425032E-01 166210 5 -0.8178968472665800E-01 16622 Iasm iatp ibtp : 4 2 1 16623 ============================ 166240 1 -0.2249228058865264E-01 0.1292247177236565E+00 166250 2 -0.5916104658745291E-01 -0.4010653284554825E-01 166260 3 -0.4836420161231959E-01 0.4794611020133134E-01 166270 4 -0.3384357452532667E-01 0.3402925495995959E-01 16628 Information from RFTTS 16629 ======================= 16630 Output vector 16631 Batch of blocks 16632 ================= 16633 16634 Number of blocks in batch 8 16635 Iasm iatp ibtp : 1 1 1 16636 ============================ 166370 1 -.6343615E+02 16638 Iasm iatp ibtp : 4 1 1 16639 ============================ 166400 1 -.4819910E+02 166410 2 0.8438914E+02 0.1717364E+03 16642 Iasm iatp ibtp : 1 2 1 16643 ============================ 166440 1 0.2470649445600349E-01 166450 2 -0.2866194261805308E-01 166460 3 -0.3366249152794379E-01 166470 4 0.3979155846425032E-01 166480 5 -0.8178968472665800E-01 16649 Iasm iatp ibtp : 4 2 1 16650 ============================ 166510 1 -0.2249228058865264E-01 0.1292247177236565E+00 166520 2 -0.5916104658745291E-01 -0.4010653284554825E-01 166530 3 -0.4836420161231959E-01 0.4794611020133134E-01 166540 4 -0.3384357452532667E-01 0.3402925495995959E-01 16655 16656 ======================= 16657 Information from SCDTTS 16658 ======================= 16659 Input vector 16660 Batch of blocks 16661 ================= 16662 16663 Number of blocks in batch 8 16664 Iasm iatp ibtp : 1 1 1 16665 ============================ 166660 1 -.6343615E+02 16667 Iasm iatp ibtp : 4 1 1 16668 ============================ 166690 1 -.4819910E+02 166700 2 0.8438914E+02 0.1717364E+03 16671 Iasm iatp ibtp : 1 2 1 16672 ============================ 166730 1 0.2470649445600349E-01 166740 2 -0.2866194261805308E-01 166750 3 -0.3366249152794379E-01 166760 4 0.3979155846425032E-01 166770 5 -0.8178968472665800E-01 16678 Iasm iatp ibtp : 4 2 1 16679 ============================ 166800 1 -0.2249228058865264E-01 0.1292247177236565E+00 166810 2 -0.5916104658745291E-01 -0.4010653284554825E-01 166820 3 -0.4836420161231959E-01 0.4794611020133134E-01 166830 4 -0.3384357452532667E-01 0.3402925495995959E-01 16684 Output vector 16685 Batch of blocks 16686 ================= 16687 16688 Number of blocks in batch 8 16689 Iasm iatp ibtp : 1 1 1 16690 ============================ 166910 1 -.6343615E+02 16692 Iasm iatp ibtp : 4 1 1 16693 ============================ 166940 1 -.4819910E+02 166950 2 0.1193443E+03 0.1717364E+03 16696 Iasm iatp ibtp : 1 2 1 16697 ============================ 166980 1 0.3494025953837582E-01 166990 2 -0.4053410797441008E-01 167000 3 -0.4760595206208752E-01 167010 4 0.5627376164810473E-01 167020 5 -0.1156680814026593E+00 16703 Iasm iatp ibtp : 4 2 1 16704 ============================ 167050 1 -0.3180888825717366E-01 0.1827513483986298E+00 167060 2 -0.8366635444816244E-01 -0.5671920268993634E-01 167070 3 -0.6839730985348907E-01 0.6780603930975779E-01 167080 4 -0.4786204209290155E-01 0.4812463388182677E-01 16709 Leaving SBLOCK 16710 Output from SBLOCK 16711 ================== 16712 IPERTOP = 0 16713 SBLOCK : ISSPC,ICSPC 2 1 16714 LUC in SBLOCK 0 16715 I12 in SBLOCK = 2 16716 Ecore = -219.12036098376865 16717 NBLOCK = 3 16718 ITASK = SIGMA 16719 In SBLOCK after SBLOCKS, IDC = 2 16720 Information from RFTTS 16721 ======================= 16722 Input vector 16723 Batch of blocks 16724 ================= 16725 16726 Number of blocks in batch 3 16727 Iasm iatp ibtp : 1 2 2 16728 ============================ 167290 1 0.2554629501698011E-01 -0.3894686089709936E-02 -0.2189348330753438E-01 -0.2166438052543476E-02 16730 -0.2223824109877473E-01 167310 2 -0.3894686089709936E-02 0.2176957848638951E-01 -0.4829812937861952E-02 -0.1475120298036520E-01 16732 0.2197726194294613E-01 167330 3 -0.2189348330753438E-01 -0.4829812937861952E-02 -0.1998023980926158E-02 0.3014185744718385E-01 16734 -0.2205301948371380E-01 167350 4 -0.2166438052543476E-02 -0.1475120298036520E-01 0.3014185744718385E-01 -0.1450385657424971E-01 16736 0.2317359124390961E-01 167370 5 -0.2223824109877473E-01 0.2197726194294613E-01 -0.2205301948371380E-01 0.2317359124390961E-01 16738 -0.1744372504633962E-01 16739 Information from RFTTS 16740 ======================= 16741 Output vector 16742 Batch of blocks 16743 ================= 16744 16745 Number of blocks in batch 3 16746 Iasm iatp ibtp : 1 2 2 16747 ============================ 167480 1 0.2554630E-01 167490 2 -.3894686E-02 0.2176958E-01 167500 3 -.2189348E-01 -.4829813E-02 -.1998024E-02 167510 4 -.2166438E-02 -.1475120E-01 0.3014186E-01 -.1450386E-01 167520 5 -.2223824E-01 0.2197726E-01 -.2205302E-01 0.2317359E-01 -.1744373E-01 16753 16754 16755 ======================= 16756 Information from SCDTTS 16757 ======================= 16758 Input vector 16759 Batch of blocks 16760 ================= 16761 16762 Number of blocks in batch 3 16763 Iasm iatp ibtp : 1 2 2 16764 ============================ 167650 1 0.2554630E-01 167660 2 -.3894686E-02 0.2176958E-01 167670 3 -.2189348E-01 -.4829813E-02 -.1998024E-02 167680 4 -.2166438E-02 -.1475120E-01 0.3014186E-01 -.1450386E-01 167690 5 -.2223824E-01 0.2197726E-01 -.2205302E-01 0.2317359E-01 -.1744373E-01 16770 16771 Output vector 16772 Batch of blocks 16773 ================= 16774 16775 Number of blocks in batch 3 16776 Iasm iatp ibtp : 1 2 2 16777 ============================ 167780 1 0.2554630E-01 167790 2 -.5507918E-02 0.2176958E-01 167800 3 -.3096206E-01 -.6830387E-02 -.1998024E-02 167810 4 -.3063806E-02 -.2086135E-01 0.4262702E-01 -.1450386E-01 167820 5 -.3144962E-01 0.3108054E-01 -.3118768E-01 0.3277241E-01 -.1744373E-01 16783 16784 Leaving SBLOCK 16785 Output from SBLOCK 16786 ================== 16787 IPERTOP = 0 16788 SBLOCK : ISSPC,ICSPC 2 1 16789 LUC in SBLOCK 0 16790 I12 in SBLOCK = 2 16791 Ecore = -219.12036098376865 16792 NBLOCK = 5 16793 ITASK = SIGMA 16794 In SBLOCK after SBLOCKS, IDC = 2 16795 Information from RFTTS 16796 ======================= 16797 Input vector 16798 Batch of blocks 16799 ================= 16800 16801 Number of blocks in batch 5 16802 Iasm iatp ibtp : 4 2 2 16803 ============================ 168040 1 -0.6194646782666023E-01 -0.3820627323801869E-01 -0.2204452565786778E-01 -0.1699286031165877E-01 16805 168060 2 -0.3820627323801869E-01 -0.3884734362246479E-01 0.2310684926738616E-01 0.2716193287422918E-01 16807 168080 3 -0.2204452565786778E-01 0.2310684926738616E-01 0.3598717462516739E-01 -0.1870638656304889E-01 16809 168100 4 -0.1699286031165877E-01 0.2716193287422918E-01 -0.1870638656304889E-01 -0.5250061528387809E-01 16811 16812 Iasm iatp ibtp : 1 3 1 16813 ============================ 168140 1 0.2663374885318478E-02 16815 Iasm iatp ibtp : 4 3 1 16816 ============================ 168170 1 -0.1937154409069506E-03 -0.5060159172055030E-02 168180 2 -0.1129587324440038E-02 -0.3988341630319579E-02 16819 Information from RFTTS 16820 ======================= 16821 Output vector 16822 Batch of blocks 16823 ================= 16824 16825 Number of blocks in batch 5 16826 Iasm iatp ibtp : 4 2 2 16827 ============================ 168280 1 -.6194647E-01 168290 2 -.3820627E-01 -.3884734E-01 168300 3 -.2204453E-01 0.2310685E-01 0.3598717E-01 168310 4 -.1699286E-01 0.2716193E-01 -.1870639E-01 -.5250062E-01 16832 Iasm iatp ibtp : 1 3 1 16833 ============================ 168340 1 0.2663374885318478E-02 16835 Iasm iatp ibtp : 4 3 1 16836 ============================ 168370 1 -0.1937154409069506E-03 -0.5060159172055030E-02 168380 2 -0.1129587324440038E-02 -0.3988341630319579E-02 16839 16840 ======================= 16841 Information from SCDTTS 16842 ======================= 16843 Input vector 16844 Batch of blocks 16845 ================= 16846 16847 Number of blocks in batch 5 16848 Iasm iatp ibtp : 4 2 2 16849 ============================ 168500 1 -.6194647E-01 168510 2 -.3820627E-01 -.3884734E-01 168520 3 -.2204453E-01 0.2310685E-01 0.3598717E-01 168530 4 -.1699286E-01 0.2716193E-01 -.1870639E-01 -.5250062E-01 16854 Iasm iatp ibtp : 1 3 1 16855 ============================ 168560 1 0.2663374885318478E-02 16857 Iasm iatp ibtp : 4 3 1 16858 ============================ 168590 1 -0.1937154409069506E-03 -0.5060159172055030E-02 168600 2 -0.1129587324440038E-02 -0.3988341630319579E-02 16861 Output vector 16862 Batch of blocks 16863 ================= 16864 16865 Number of blocks in batch 5 16866 Iasm iatp ibtp : 4 2 2 16867 ============================ 168680 1 -.6194647E-01 168690 2 -.5403183E-01 -.3884734E-01 168700 3 -.3117567E-01 0.3267802E-01 0.3598717E-01 168710 4 -.2403153E-01 0.3841277E-01 -.2645483E-01 -.5250062E-01 16872 Iasm iatp ibtp : 1 3 1 16873 ============================ 168740 1 0.3766580884501278E-02 16875 Iasm iatp ibtp : 4 3 1 16876 ============================ 168770 1 -0.2739550037716934E-03 -0.7156145728886835E-02 168780 2 -0.1597477714107839E-02 -0.5640366824975170E-02 16879 Leaving SBLOCK 16880 16881 global array: LU_Q2[1:47,1:1], handle: -984 16882 16883 1 16884 ----------- 16885 1 -63.43615 16886 2 -48.19910 16887 3 119.34427 16888 4 171.73638 16889 5 0.03494 16890 6 -0.04053 16891 7 -0.04761 16892 8 0.05627 16893 9 -0.11567 16894 10 -0.03181 16895 11 -0.08367 16896 12 -0.06840 16897 13 -0.04786 16898 14 0.18275 16899 15 -0.05672 16900 16 0.06781 16901 17 0.04812 16902 18 0.02555 16903 19 -0.00551 16904 20 -0.03096 16905 21 -0.00306 16906 22 -0.03145 16907 23 0.02177 16908 24 -0.00683 16909 25 -0.02086 16910 26 0.03108 16911 27 -0.00200 16912 28 0.04263 16913 29 -0.03119 16914 30 -0.01450 16915 31 0.03277 16916 32 -0.01744 16917 33 -0.06195 16918 34 -0.05403 16919 35 -0.03118 16920 36 -0.02403 16921 37 -0.03885 16922 38 0.03268 16923 39 0.03841 16924 40 0.03599 16925 41 -0.02645 16926 42 -0.05250 16927 43 0.00377 16928 44 -0.00027 16929 45 -0.00160 16930 46 -0.00716 16931 47 -0.00564 16932 16933 global array: LU_Q2[1:47,1:1], handle: -984 16934 16935 1 16936 ----------- 16937 1 -63.43615 16938 2 -48.19910 16939 3 119.34427 16940 4 171.73638 16941 5 0.03494 16942 6 -0.04053 16943 7 -0.04761 16944 8 0.05627 16945 9 -0.11567 16946 10 -0.03181 16947 11 -0.08367 16948 12 -0.06840 16949 13 -0.04786 16950 14 0.18275 16951 15 -0.05672 16952 16 0.06781 16953 17 0.04812 16954 18 0.02555 16955 19 -0.00551 16956 20 -0.03096 16957 21 -0.00306 16958 22 -0.03145 16959 23 0.02177 16960 24 -0.00683 16961 25 -0.02086 16962 26 0.03108 16963 27 -0.00200 16964 28 0.04263 16965 29 -0.03119 16966 30 -0.01450 16967 31 0.03277 16968 32 -0.01744 16969 33 -0.06195 16970 34 -0.05403 16971 35 -0.03118 16972 36 -0.02403 16973 37 -0.03885 16974 38 0.03268 16975 39 0.03841 16976 40 0.03599 16977 41 -0.02645 16978 42 -0.05250 16979 43 0.00377 16980 44 -0.00027 16981 45 -0.00160 16982 46 -0.00716 16983 47 -0.00564 16984 16985 global array: COMVEC1[1:4,1:1], handle: -987 16986 16987 1 16988 ----------- 16989 1 0.28264 16990 2 0.21488 16991 3 -0.53274 16992 4 -0.76820 16993 Final S-vector 16994 Leaving RASSG3 16995 NSVAR elements of output vector from RASSG3 169960 1 -0.6194646782666022E-01 -0.5403182978093826E-01 -0.3117566716143829E-01 -0.2403153351625933E-01 16997 16998 Output vector from MV7 16999 ===================== 17000 17001 global array: COMVEC1[1:4,1:1], handle: -987 17002 17003 1 17004 ----------- 17005 1 0.28264 17006 2 0.21488 17007 3 -0.53274 17008 4 -0.76820 17009 17010 global array: LU_Q2[1:47,1:1], handle: -984 17011 17012 1 17013 ----------- 17014 1 -63.43615 17015 2 -48.19910 17016 3 119.34427 17017 4 171.73638 17018 5 0.03494 17019 6 -0.04053 17020 7 -0.04761 17021 8 0.05627 17022 9 -0.11567 17023 10 -0.03181 17024 11 -0.08367 17025 12 -0.06840 17026 13 -0.04786 17027 14 0.18275 17028 15 -0.05672 17029 16 0.06781 17030 17 0.04812 17031 18 0.02555 17032 19 -0.00551 17033 20 -0.03096 17034 21 -0.00306 17035 22 -0.03145 17036 23 0.02177 17037 24 -0.00683 17038 25 -0.02086 17039 26 0.03108 17040 27 -0.00200 17041 28 0.04263 17042 29 -0.03119 17043 30 -0.01450 17044 31 0.03277 17045 32 -0.01744 17046 33 -0.06195 17047 34 -0.05403 17048 35 -0.03118 17049 36 -0.02403 17050 37 -0.03885 17051 38 0.03268 17052 39 0.03841 17053 40 0.03599 17054 41 -0.02645 17055 42 -0.05250 17056 43 0.00377 17057 44 -0.00027 17058 45 -0.00160 17059 46 -0.00716 17060 47 -0.00564 17061 H(QP)P CP accomplished 17062 Copy P space terms to LU_Q1 17063 17064 global array: LU_Q1[1:4,1:1], handle: -985 17065 17066 1 17067 ----------- 17068 1 -63.43615 17069 2 -48.19910 17070 3 119.34427 17071 4 171.73638 17072 17073 global array: LU_Q2[1:47,1:1], handle: -984 17074 17075 1 17076 ----------- 17077 1 -63.43615 17078 2 -48.19910 17079 3 119.34427 17080 4 171.73638 17081 5 0.03494 17082 6 -0.04053 17083 7 -0.04761 17084 8 0.05627 17085 9 -0.11567 17086 10 -0.03181 17087 11 -0.08367 17088 12 -0.06840 17089 13 -0.04786 17090 14 0.18275 17091 15 -0.05672 17092 16 0.06781 17093 17 0.04812 17094 18 0.02555 17095 19 -0.00551 17096 20 -0.03096 17097 21 -0.00306 17098 22 -0.03145 17099 23 0.02177 17100 24 -0.00683 17101 25 -0.02086 17102 26 0.03108 17103 27 -0.00200 17104 28 0.04263 17105 29 -0.03119 17106 30 -0.01450 17107 31 0.03277 17108 32 -0.01744 17109 33 -0.06195 17110 34 -0.05403 17111 35 -0.03118 17112 36 -0.02403 17113 37 -0.03885 17114 38 0.03268 17115 39 0.03841 17116 40 0.03599 17117 41 -0.02645 17118 42 -0.05250 17119 43 0.00377 17120 44 -0.00027 17121 45 -0.00160 17122 46 -0.00716 17123 47 -0.00564 17124 HQP CP calculated 17125 Entering CSDIAGM 17126 ================= 17127 IH0_CSF, ICS = 2 2 17128 17129 global array: LU_Q3[1:47,1:1], handle: -983 17130 17131 1 17132 ----------- 17133 1 -223.89030 17134 2 -224.24023 17135 3 -223.81962 17136 4 -223.34448 17137 5 -222.88095 17138 6 -222.70623 17139 7 -222.50487 17140 8 -222.32777 17141 9 -222.52152 17142 10 -222.81007 17143 11 -222.58016 17144 12 -222.92424 17145 13 -222.48073 17146 14 -222.37795 17147 15 -222.12007 17148 16 -222.51942 17149 17 -222.02138 17150 18 -221.80467 17151 19 -221.64654 17152 20 -221.47160 17153 21 -221.31110 17154 22 -221.57071 17155 23 -221.44791 17156 24 -221.28551 17157 25 -221.08451 17158 26 -221.29299 17159 27 -221.08401 17160 28 -220.89554 17161 29 -221.06464 17162 30 -220.66658 17163 31 -220.78455 17164 32 -220.64418 17165 33 -221.34447 17166 34 -221.10319 17167 35 -221.47331 17168 36 -221.01830 17169 37 -220.82141 17170 38 -221.23723 17171 39 -220.75424 17172 40 -221.56933 17173 41 -221.14161 17174 42 -220.65936 17175 43 -221.40788 17176 44 -221.61272 17177 45 -221.38224 17178 46 -221.19639 17179 47 -220.93794 17180 17181 global array: LU_Q2[1:47,1:1], handle: -984 17182 17183 1 17184 ----------- 17185 1 0.00000 17186 2 0.00000 17187 3 0.00000 17188 4 0.00000 17189 5 0.02328 17190 6 -0.02419 17191 7 -0.02536 17192 8 0.02739 17193 9 -0.06217 17194 10 -0.02024 17195 11 -0.04643 17196 12 -0.04692 17197 13 -0.02517 17198 14 0.09119 17199 15 -0.02508 17200 16 0.03640 17201 17 0.02039 17202 18 0.00991 17203 19 -0.00201 17204 20 -0.01064 17205 21 -0.00100 17206 22 -0.01119 17207 23 0.00742 17208 24 -0.00221 17209 25 -0.00633 17210 26 0.01006 17211 27 -0.00061 17212 28 0.01223 17213 29 -0.00940 17214 30 -0.00390 17215 31 0.00911 17216 32 -0.00467 17217 33 -0.02039 17218 34 -0.01648 17219 35 -0.01072 17220 36 -0.00714 17221 37 -0.01091 17222 38 0.01039 17223 39 0.01059 17224 40 0.01279 17225 41 -0.00816 17226 42 -0.01410 17227 43 0.00127 17228 44 -0.00010 17229 45 -0.00053 17230 46 -0.00225 17231 47 -0.00164 17232 17233 global array: LU_Q2[1:47,1:1], handle: -984 17234 17235 1 17236 ----------- 17237 1 0.00000 17238 2 0.00000 17239 3 0.00000 17240 4 0.00000 17241 5 0.02328 17242 6 -0.02419 17243 7 -0.02536 17244 8 0.02739 17245 9 -0.06217 17246 10 -0.02024 17247 11 -0.04643 17248 12 -0.04692 17249 13 -0.02517 17250 14 0.09119 17251 15 -0.02508 17252 16 0.03640 17253 17 0.02039 17254 18 0.00991 17255 19 -0.00201 17256 20 -0.01064 17257 21 -0.00100 17258 22 -0.01119 17259 23 0.00742 17260 24 -0.00221 17261 25 -0.00633 17262 26 0.01006 17263 27 -0.00061 17264 28 0.01223 17265 29 -0.00940 17266 30 -0.00390 17267 31 0.00911 17268 32 -0.00467 17269 33 -0.02039 17270 34 -0.01648 17271 35 -0.01072 17272 36 -0.00714 17273 37 -0.01091 17274 38 0.01039 17275 39 0.01059 17276 40 0.01279 17277 41 -0.00816 17278 42 -0.01410 17279 43 0.00127 17280 44 -0.00010 17281 45 -0.00053 17282 46 -0.00225 17283 47 -0.00164 17284 Diagonal HQQ is here 17285 Shift : 224.38198761190407 17286 Apres H0M1TD 17287 (HQQ - E)**-1 HQP CP 17288 17289 Information from MV7: 17290 ====================== 17291 17292 Task is SIGMA 17293 Input vector to MV7 17294 =================== 17295 MV7TEST: IATP, IBTP = 1 2 17296 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 17297 ICSM, ISSM = 1 1 17298 KCLBT, KSLBT(a) == 75429849 75429545 17299 WORK(KCLBT): 17300 17301< 1> 4 17302 Output from Z_BLKFO_FOR_CISPACE 17303 ================================ 17304 17305 Generation of blocks and batches for: 17306 Space of state: 1 17307 Symmetry of state: 1 17308 17309 NOCSF = 1 17310 ZTEST: IATP, IBTP = 1 2 17311 Number of blocks 4 17312 Number of batches 1 17313 Number of blocks per batch: 17314 17315< 1> 4 17316 Output from Z_BLKFO_FOR_CISPACE 17317 ================================ 17318 17319 Generation of blocks and batches for: 17320 Space of state: 2 17321 Symmetry of state: 1 17322 17323 NOCSF = 1 17324 ZTEST: IATP, IBTP = 1 2 17325 Number of blocks 16 17326 Number of batches 3 17327 Number of blocks per batch: 17328 17329< 1> 8 3 5 17330 KCLBT, KSLBT(b) == 8 4 17331 WORK(KCLBT): 17332 17333< 1> 8 17334 ================= 17335 RASSG3 speaking: 17336 ================= 17337 RASSG3: NBATS = 1 17338 ITASK = SIGMA 17339 Output from SBLOCK 17340 ================== 17341 IPERTOP = 0 17342 SBLOCK : ISSPC,ICSPC 1 2 17343 LUC in SBLOCK 0 17344 I12 in SBLOCK = 2 17345 Ecore = -219.12036098376865 17346 NBLOCK = 4 17347 ITASK = SIGMA 17348 In SBLOCK after SBLOCKS, IDC = 2 17349 Information from RFTTS 17350 ======================= 17351 Input vector 17352 Batch of blocks 17353 ================= 17354 17355 Number of blocks in batch 4 17356 Iasm iatp ibtp : 1 1 1 17357 ============================ 173580 1 0.8551439154759441E-02 17359 Iasm iatp ibtp : 4 1 1 17360 ============================ 173610 1 0.2060767750147694E-01 -0.5486377371363016E-02 173620 2 -0.5486377371363016E-02 -0.5120385972950515E-01 17363 Information from RFTTS 17364 ======================= 17365 Output vector 17366 Batch of blocks 17367 ================= 17368 17369 Number of blocks in batch 4 17370 Iasm iatp ibtp : 1 1 1 17371 ============================ 173720 1 0.8551439E-02 17373 Iasm iatp ibtp : 4 1 1 17374 ============================ 173750 1 0.2060768E-01 173760 2 -.5486377E-02 -.5120386E-01 17377 17378 ======================= 17379 Information from SCDTTS 17380 ======================= 17381 Input vector 17382 Batch of blocks 17383 ================= 17384 17385 Number of blocks in batch 4 17386 Iasm iatp ibtp : 1 1 1 17387 ============================ 173880 1 0.8551439E-02 17389 Iasm iatp ibtp : 4 1 1 17390 ============================ 173910 1 0.2060768E-01 173920 2 -.5486377E-02 -.5120386E-01 17393 Output vector 17394 Batch of blocks 17395 ================= 17396 17397 Number of blocks in batch 4 17398 Iasm iatp ibtp : 1 1 1 17399 ============================ 174000 1 0.8551439E-02 17401 Iasm iatp ibtp : 4 1 1 17402 ============================ 174030 1 0.2060768E-01 174040 2 -.7758909E-02 -.5120386E-01 17405 Leaving SBLOCK 17406 17407 global array: LU_Q3[1:47,1:1], handle: -983 17408 17409 1 17410 ----------- 17411 1 0.00855 17412 2 0.02061 17413 3 -0.00776 17414 4 -0.05120 17415 5 1.50104 17416 6 1.67576 17417 7 1.87712 17418 8 2.05421 17419 9 1.86047 17420 10 1.57192 17421 11 1.80183 17422 12 1.45775 17423 13 1.90126 17424 14 2.00404 17425 15 2.26192 17426 16 1.86257 17427 17 2.36061 17428 18 2.57732 17429 19 2.73545 17430 20 2.91039 17431 21 3.07089 17432 22 2.81128 17433 23 2.93408 17434 24 3.09648 17435 25 3.29748 17436 26 3.08900 17437 27 3.29798 17438 28 3.48645 17439 29 3.31734 17440 30 3.71541 17441 31 3.59743 17442 32 3.73781 17443 33 3.03752 17444 34 3.27880 17445 35 2.90867 17446 36 3.36369 17447 37 3.56058 17448 38 3.14476 17449 39 3.62774 17450 40 2.81265 17451 41 3.24037 17452 42 3.72262 17453 43 2.97411 17454 44 2.76927 17455 45 2.99975 17456 46 3.18560 17457 47 3.44404 17458 17459 global array: LU_Q3[1:47,1:1], handle: -983 17460 17461 1 17462 ----------- 17463 1 0.00855 17464 2 0.02061 17465 3 -0.00776 17466 4 -0.05120 17467 5 1.50104 17468 6 1.67576 17469 7 1.87712 17470 8 2.05421 17471 9 1.86047 17472 10 1.57192 17473 11 1.80183 17474 12 1.45775 17475 13 1.90126 17476 14 2.00404 17477 15 2.26192 17478 16 1.86257 17479 17 2.36061 17480 18 2.57732 17481 19 2.73545 17482 20 2.91039 17483 21 3.07089 17484 22 2.81128 17485 23 2.93408 17486 24 3.09648 17487 25 3.29748 17488 26 3.08900 17489 27 3.29798 17490 28 3.48645 17491 29 3.31734 17492 30 3.71541 17493 31 3.59743 17494 32 3.73781 17495 33 3.03752 17496 34 3.27880 17497 35 2.90867 17498 36 3.36369 17499 37 3.56058 17500 38 3.14476 17501 39 3.62774 17502 40 2.81265 17503 41 3.24037 17504 42 3.72262 17505 43 2.97411 17506 44 2.76927 17507 45 2.99975 17508 46 3.18560 17509 47 3.44404 17510 17511 global array: LU_Q2[1:47,1:1], handle: -984 17512 17513 1 17514 ----------- 17515 1 0.00000 17516 2 0.00000 17517 3 0.00000 17518 4 0.00000 17519 5 0.02328 17520 6 -0.02419 17521 7 -0.02536 17522 8 0.02739 17523 9 -0.06217 17524 10 -0.02024 17525 11 -0.04643 17526 12 -0.04692 17527 13 -0.02517 17528 14 0.09119 17529 15 -0.02508 17530 16 0.03640 17531 17 0.02039 17532 18 0.00991 17533 19 -0.00201 17534 20 -0.01064 17535 21 -0.00100 17536 22 -0.01119 17537 23 0.00742 17538 24 -0.00221 17539 25 -0.00633 17540 26 0.01006 17541 27 -0.00061 17542 28 0.01223 17543 29 -0.00940 17544 30 -0.00390 17545 31 0.00911 17546 32 -0.00467 17547 33 -0.02039 17548 34 -0.01648 17549 35 -0.01072 17550 36 -0.00714 17551 37 -0.01091 17552 38 0.01039 17553 39 0.01059 17554 40 0.01279 17555 41 -0.00816 17556 42 -0.01410 17557 43 0.00127 17558 44 -0.00010 17559 45 -0.00053 17560 46 -0.00225 17561 47 -0.00164 17562 Final S-vector 17563 Leaving RASSG3 17564 NSVAR elements of output vector from RASSG3 175650 1 0.8551439154759441E-02 0.2060767750147694E-01 -0.7758909286878428E-02 -0.5120385972950514E-01 17566 17567 Output vector from MV7 17568 ===================== 17569 17570 global array: LU_Q2[1:47,1:1], handle: -984 17571 17572 1 17573 ----------- 17574 1 0.00000 17575 2 0.00000 17576 3 0.00000 17577 4 0.00000 17578 5 0.02328 17579 6 -0.02419 17580 7 -0.02536 17581 8 0.02739 17582 9 -0.06217 17583 10 -0.02024 17584 11 -0.04643 17585 12 -0.04692 17586 13 -0.02517 17587 14 0.09119 17588 15 -0.02508 17589 16 0.03640 17590 17 0.02039 17591 18 0.00991 17592 19 -0.00201 17593 20 -0.01064 17594 21 -0.00100 17595 22 -0.01119 17596 23 0.00742 17597 24 -0.00221 17598 25 -0.00633 17599 26 0.01006 17600 27 -0.00061 17601 28 0.01223 17602 29 -0.00940 17603 30 -0.00390 17604 31 0.00911 17605 32 -0.00467 17606 33 -0.02039 17607 34 -0.01648 17608 35 -0.01072 17609 36 -0.00714 17610 37 -0.01091 17611 38 0.01039 17612 39 0.01059 17613 40 0.01279 17614 41 -0.00816 17615 42 -0.01410 17616 43 0.00127 17617 44 -0.00010 17618 45 -0.00053 17619 46 -0.00225 17620 47 -0.00164 17621 17622 global array: LU_Q3[1:47,1:1], handle: -983 17623 17624 1 17625 ----------- 17626 1 0.00855 17627 2 0.02061 17628 3 -0.00776 17629 4 -0.05120 17630 5 1.50104 17631 6 1.67576 17632 7 1.87712 17633 8 2.05421 17634 9 1.86047 17635 10 1.57192 17636 11 1.80183 17637 12 1.45775 17638 13 1.90126 17639 14 2.00404 17640 15 2.26192 17641 16 1.86257 17642 17 2.36061 17643 18 2.57732 17644 19 2.73545 17645 20 2.91039 17646 21 3.07089 17647 22 2.81128 17648 23 2.93408 17649 24 3.09648 17650 25 3.29748 17651 26 3.08900 17652 27 3.29798 17653 28 3.48645 17654 29 3.31734 17655 30 3.71541 17656 31 3.59743 17657 32 3.73781 17658 33 3.03752 17659 34 3.27880 17660 35 2.90867 17661 36 3.36369 17662 37 3.56058 17663 38 3.14476 17664 39 3.62774 17665 40 2.81265 17666 41 3.24037 17667 42 3.72262 17668 43 2.97411 17669 44 2.76927 17670 45 2.99975 17671 46 3.18560 17672 47 3.44404 17673 17674 global array: COMVEC1[1:4,1:1], handle: -987 17675 17676 1 17677 ----------- 17678 1 0.28264 17679 2 0.21488 17680 3 -0.53274 17681 4 -0.76820 17682 17683 global array: COMVEC1[1:4,1:1], handle: -987 17684 17685 1 17686 ----------- 17687 1 0.28264 17688 2 0.21488 17689 3 -0.53274 17690 4 -0.76820 17691 HPQ (HQQ - E)**-1 HQP CP 17692 17693 Information from MV7: 17694 ====================== 17695 17696 Task is SIGMA 17697 Input vector to MV7 17698 =================== 17699 MV7TEST: IATP, IBTP = 1 2 17700 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 17701 ICSM, ISSM = 1 1 17702 KCLBT, KSLBT(a) == 75429849 75429545 17703 WORK(KCLBT): 17704 17705< 1> 8 17706 Output from Z_BLKFO_FOR_CISPACE 17707 ================================ 17708 17709 Generation of blocks and batches for: 17710 Space of state: 1 17711 Symmetry of state: 1 17712 17713 NOCSF = 1 17714 ZTEST: IATP, IBTP = 1 2 17715 Number of blocks 4 17716 Number of batches 1 17717 Number of blocks per batch: 17718 17719< 1> 4 17720 Output from Z_BLKFO_FOR_CISPACE 17721 ================================ 17722 17723 Generation of blocks and batches for: 17724 Space of state: 1 17725 Symmetry of state: 1 17726 17727 NOCSF = 1 17728 ZTEST: IATP, IBTP = 1 2 17729 Number of blocks 4 17730 Number of batches 1 17731 Number of blocks per batch: 17732 17733< 1> 4 17734 KCLBT, KSLBT(b) == 4 4 17735 WORK(KCLBT): 17736 17737< 1> 4 17738 ================= 17739 RASSG3 speaking: 17740 ================= 17741 RASSG3: NBATS = 1 17742 ITASK = SIGMA 17743 Output from SBLOCK 17744 ================== 17745 IPERTOP = 0 17746 SBLOCK : ISSPC,ICSPC 1 1 17747 LUC in SBLOCK 0 17748 I12 in SBLOCK = 2 17749 Ecore = -219.12036098376865 17750 NBLOCK = 4 17751 ITASK = SIGMA 17752 In SBLOCK after SBLOCKS, IDC = 2 17753 Information from RFTTS 17754 ======================= 17755 Input vector 17756 Batch of blocks 17757 ================= 17758 17759 Number of blocks in batch 4 17760 Iasm iatp ibtp : 1 1 1 17761 ============================ 177620 1 -0.6343615003169616E+02 17763 Iasm iatp ibtp : 4 1 1 17764 ============================ 177650 1 -0.4819909997219055E+02 0.8438914316961646E+02 177660 2 0.8438914316961646E+02 0.1717363845615124E+03 17767 Information from RFTTS 17768 ======================= 17769 Output vector 17770 Batch of blocks 17771 ================= 17772 17773 Number of blocks in batch 4 17774 Iasm iatp ibtp : 1 1 1 17775 ============================ 177760 1 -.6343615E+02 17777 Iasm iatp ibtp : 4 1 1 17778 ============================ 177790 1 -.4819910E+02 177800 2 0.8438914E+02 0.1717364E+03 17781 17782 ======================= 17783 Information from SCDTTS 17784 ======================= 17785 Input vector 17786 Batch of blocks 17787 ================= 17788 17789 Number of blocks in batch 4 17790 Iasm iatp ibtp : 1 1 1 17791 ============================ 177920 1 -.6343615E+02 17793 Iasm iatp ibtp : 4 1 1 17794 ============================ 177950 1 -.4819910E+02 177960 2 0.8438914E+02 0.1717364E+03 17797 Output vector 17798 Batch of blocks 17799 ================= 17800 17801 Number of blocks in batch 4 17802 Iasm iatp ibtp : 1 1 1 17803 ============================ 178040 1 -.6343615E+02 17805 Iasm iatp ibtp : 4 1 1 17806 ============================ 178070 1 -.4819910E+02 178080 2 0.1193443E+03 0.1717364E+03 17809 Leaving SBLOCK 17810 17811 global array: LU_Q1[1:4,1:1], handle: -985 17812 17813 1 17814 ----------- 17815 1 -63.43615 17816 2 -48.19910 17817 3 119.34427 17818 4 171.73638 17819 17820 global array: LU_Q1[1:4,1:1], handle: -985 17821 17822 1 17823 ----------- 17824 1 -63.43615 17825 2 -48.19910 17826 3 119.34427 17827 4 171.73638 17828 17829 global array: COMVEC1[1:4,1:1], handle: -987 17830 17831 1 17832 ----------- 17833 1 0.28264 17834 2 0.21488 17835 3 -0.53274 17836 4 -0.76820 17837 Final S-vector 17838 Leaving RASSG3 17839 NSVAR elements of output vector from RASSG3 178400 1 -0.6343615003169616E+02 -0.4819909997219055E+02 0.1193442707875165E+03 0.1717363845615124E+03 17841 17842 Output vector from MV7 17843 ===================== 17844 17845 global array: LU_Q1[1:4,1:1], handle: -985 17846 17847 1 17848 ----------- 17849 1 -63.43615 17850 2 -48.19910 17851 3 119.34427 17852 4 171.73638 17853 17854 global array: COMVEC2[1:4,1:1], handle: -986 17855 17856 1 17857 ----------- 17858 1 -63.44470 17859 2 -48.21971 17860 3 119.35203 17861 4 171.78759 17862 Summary of allocated global arrays 17863----------------------------------- 17864 array 0 => double precision INT1(1764,1), handle: -1000 17865 (1:1764,1:1) -> 0 17866 array 1 => double precision INT1O(1764,1), handle: -999 17867 (1:1764,1:1) -> 0 17868 array 2 => double precision H1(1764,1), handle: -998 17869 (1:1764,1:1) -> 0 17870 array 3 => double precision H1INA(1764,1), handle: -997 17871 (1:1764,1:1) -> 0 17872 array 4 => double precision FI(1764,1), handle: -996 17873 (1:1764,1:1) -> 0 17874 array 5 => double precision FIO(1764,1), handle: -995 17875 (1:1764,1:1) -> 0 17876 array 6 => double precision FIZ(1764,1), handle: -994 17877 (1:1764,1:1) -> 0 17878 array 7 => double precision FI_AL(1764,1), handle: -993 17879 (1:1764,1:1) -> 0 17880 array 8 => double precision FI_BE(1764,1), handle: -992 17881 (1:1764,1:1) -> 0 17882 array 9 => double precision FIFA(1764,1), handle: -991 17883 (1:1764,1:1) -> 0 17884 array 10 => double precision FA(1764,1), handle: -990 17885 (1:1764,1:1) -> 0 17886 array 11 => double precision FOCK(1764,1), handle: -989 17887 (1:1764,1:1) -> 0 17888 array 12 => double precision TPAM(1764,1), handle: -988 17889 (1:1764,1:1) -> 0 17890 array 13 => double precision COMVEC1(4,1), handle: -987 17891 (1:4,1:1) -> 0 17892 array 14 => double precision COMVEC2(4,1), handle: -986 17893 (1:4,1:1) -> 0 17894 array 15 => double precision LU_Q1(4,1), handle: -985 17895 (1:4,1:1) -> 0 17896 array 16 => double precision LU_Q2(47,1), handle: -984 17897 (1:47,1:1) -> 0 17898 array 17 => double precision LU_Q3(47,1), handle: -983 17899 (1:47,1:1) -> 0 17900 17901 17902 17903 global array: COMVEC1[1:4,1:1], handle: -987 17904 17905 1 17906 ----------- 17907 1 0.28264 17908 2 0.21488 17909 3 -0.53274 17910 4 -0.76820 17911 17912 global array: COMVEC2[1:4,1:1], handle: -986 17913 17914 1 17915 ----------- 17916 1 -63.44470 17917 2 -48.21971 17918 3 119.35203 17919 4 171.78759 17920 HPP CP: 17921 Sigma vector from AKBKSIGMA: 17922 Leaving AKBKSIGMA 17923 *** VOGs REGROUP *** 17924 CB -987 17925 HCB -986 17926 KVEC3 75097489 17927 DeBuG!!! 17928 17929 global array: COMVEC1[1:4,1:1], handle: -987 17930 17931 1 17932 ----------- 17933 1 0.81425 17934 2 0.41996 17935 3 0.02455 17936 4 0.40003 17937 17938 global array: COMVEC1[1:4,1:1], handle: -987 17939 17940 1 17941 ----------- 17942 1 0.81425 17943 2 0.41996 17944 3 0.02455 17945 4 0.40003 17946 Information from AKBKSIGMA 17947 ========================== 17948 17949 LUC, LUHC = 0 0 17950 NSDP, NSDQ = 4 43 17951 Input vector to AKBKSIGMA 17952 17953 Information from MV7: 17954 ====================== 17955 17956 Task is SIGMA 17957 Input vector to MV7 17958 =================== 17959 MV7TEST: IATP, IBTP = 1 2 17960 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 17961 ICSM, ISSM = 1 1 17962 KCLBT, KSLBT(a) == 75429849 75429545 17963 WORK(KCLBT): 17964 17965< 1> 4 17966 Output from Z_BLKFO_FOR_CISPACE 17967 ================================ 17968 17969 Generation of blocks and batches for: 17970 Space of state: 2 17971 Symmetry of state: 1 17972 17973 NOCSF = 1 17974 ZTEST: IATP, IBTP = 1 2 17975 Number of blocks 16 17976 Number of batches 3 17977 Number of blocks per batch: 17978 17979< 1> 8 3 5 17980 Output from Z_BLKFO_FOR_CISPACE 17981 ================================ 17982 17983 Generation of blocks and batches for: 17984 Space of state: 1 17985 Symmetry of state: 1 17986 17987 NOCSF = 1 17988 ZTEST: IATP, IBTP = 1 2 17989 Number of blocks 4 17990 Number of batches 1 17991 Number of blocks per batch: 17992 17993< 1> 4 17994 KCLBT, KSLBT(b) == 4 8 17995 WORK(KCLBT): 17996 17997< 1> 4 17998 ================= 17999 RASSG3 speaking: 18000 ================= 18001 RASSG3: NBATS = 3 18002 ITASK = SIGMA 18003 Output from SBLOCK 18004 ================== 18005 IPERTOP = 0 18006 SBLOCK : ISSPC,ICSPC 2 1 18007 LUC in SBLOCK 0 18008 I12 in SBLOCK = 2 18009 Ecore = -219.12036098376865 18010 NBLOCK = 8 18011 ITASK = SIGMA 18012 In SBLOCK after SBLOCKS, IDC = 2 18013 Information from RFTTS 18014 ======================= 18015 Input vector 18016 Batch of blocks 18017 ================= 18018 18019 Number of blocks in batch 8 18020 Iasm iatp ibtp : 1 1 1 18021 ============================ 180220 1 -0.1821709927928310E+03 18023 Iasm iatp ibtp : 4 1 1 18024 ============================ 180250 1 -0.9395846645385033E+02 -0.3841075073129857E+01 180260 2 -0.3841075073129857E+01 -0.8919429961422389E+02 18027 Iasm iatp ibtp : 1 2 1 18028 ============================ 180290 1 0.9925863230218437E-01 180300 2 -0.1099975628204516E+00 180310 3 0.5365083943309502E-01 180320 4 -0.2213930469707108E-01 180330 5 0.2826542504543652E-01 18034 Iasm iatp ibtp : 4 2 1 18035 ============================ 180360 1 0.3191975791043748E-01 -0.5775495417221991E-01 180370 2 -0.5836278762234927E-02 0.5113834690652921E-01 180380 3 -0.1043146810056022E+00 -0.4953495402660660E-01 180390 4 -0.2126952898117007E-01 -0.5350131056973082E-01 18040 Information from RFTTS 18041 ======================= 18042 Output vector 18043 Batch of blocks 18044 ================= 18045 18046 Number of blocks in batch 8 18047 Iasm iatp ibtp : 1 1 1 18048 ============================ 180490 1 -.1821710E+03 18050 Iasm iatp ibtp : 4 1 1 18051 ============================ 180520 1 -.9395847E+02 180530 2 -.3841075E+01 -.8919430E+02 18054 Iasm iatp ibtp : 1 2 1 18055 ============================ 180560 1 0.9925863230218437E-01 180570 2 -0.1099975628204516E+00 180580 3 0.5365083943309502E-01 180590 4 -0.2213930469707108E-01 180600 5 0.2826542504543652E-01 18061 Iasm iatp ibtp : 4 2 1 18062 ============================ 180630 1 0.3191975791043748E-01 -0.5775495417221991E-01 180640 2 -0.5836278762234927E-02 0.5113834690652921E-01 180650 3 -0.1043146810056022E+00 -0.4953495402660660E-01 180660 4 -0.2126952898117007E-01 -0.5350131056973082E-01 18067 18068 ======================= 18069 Information from SCDTTS 18070 ======================= 18071 Input vector 18072 Batch of blocks 18073 ================= 18074 18075 Number of blocks in batch 8 18076 Iasm iatp ibtp : 1 1 1 18077 ============================ 180780 1 -.1821710E+03 18079 Iasm iatp ibtp : 4 1 1 18080 ============================ 180810 1 -.9395847E+02 180820 2 -.3841075E+01 -.8919430E+02 18083 Iasm iatp ibtp : 1 2 1 18084 ============================ 180850 1 0.9925863230218437E-01 180860 2 -0.1099975628204516E+00 180870 3 0.5365083943309502E-01 180880 4 -0.2213930469707108E-01 180890 5 0.2826542504543652E-01 18090 Iasm iatp ibtp : 4 2 1 18091 ============================ 180920 1 0.3191975791043748E-01 -0.5775495417221991E-01 180930 2 -0.5836278762234927E-02 0.5113834690652921E-01 180940 3 -0.1043146810056022E+00 -0.4953495402660660E-01 180950 4 -0.2126952898117007E-01 -0.5350131056973082E-01 18096 Output vector 18097 Batch of blocks 18098 ================= 18099 18100 Number of blocks in batch 8 18101 Iasm iatp ibtp : 1 1 1 18102 ============================ 181030 1 -.1821710E+03 18104 Iasm iatp ibtp : 4 1 1 18105 ============================ 181060 1 -.9395847E+02 181070 2 -.5432100E+01 -.8919430E+02 18108 Iasm iatp ibtp : 1 2 1 18109 ============================ 181100 1 0.1403729039843533E+00 181110 2 -0.1555600451686691E+00 181120 3 0.7587374475898424E-01 181130 4 -0.3130970496410829E-01 181140 5 0.3997334744549649E-01 18115 Iasm iatp ibtp : 4 2 1 18116 ============================ 181170 1 0.4514135454460656E-01 -0.8167783948458997E-01 181180 2 -0.8253744579342694E-02 0.7232054375255383E-01 181190 3 -0.1475232366327457E+00 -0.7005300379595480E-01 181200 4 -0.3007965635045831E-01 -0.7566227901244835E-01 18121 Leaving SBLOCK 18122 Output from SBLOCK 18123 ================== 18124 IPERTOP = 0 18125 SBLOCK : ISSPC,ICSPC 2 1 18126 LUC in SBLOCK 0 18127 I12 in SBLOCK = 2 18128 Ecore = -219.12036098376865 18129 NBLOCK = 3 18130 ITASK = SIGMA 18131 In SBLOCK after SBLOCKS, IDC = 2 18132 Information from RFTTS 18133 ======================= 18134 Input vector 18135 Batch of blocks 18136 ================= 18137 18138 Number of blocks in batch 3 18139 Iasm iatp ibtp : 1 2 2 18140 ============================ 181410 1 0.6742186459458466E-01 -0.5503142304010509E-02 -0.2887800580163882E-01 -0.3790640819257026E-01 18142 -0.1126454348318233E-01 181430 2 -0.5503142304010509E-02 0.5623893215901285E-01 -0.4557922344089702E-01 -0.6625281442132491E-02 18144 0.1040471056573384E-01 181450 3 -0.2887800580163882E-01 -0.4557922344089702E-01 0.7528330347359799E-01 0.1178863011995765E-01 18146 0.1659541931621816E-01 181470 4 -0.3790640819257026E-01 -0.6625281442132491E-02 0.1178863011995765E-01 0.4322971220173102E-01 18148 -0.1681629243339545E-01 181490 5 -0.1126454348318233E-01 0.1040471056573384E-01 0.1659541931621816E-01 -0.1681629243339545E-01 18150 0.3718445402147449E-01 18151 Information from RFTTS 18152 ======================= 18153 Output vector 18154 Batch of blocks 18155 ================= 18156 18157 Number of blocks in batch 3 18158 Iasm iatp ibtp : 1 2 2 18159 ============================ 181600 1 0.6742186E-01 181610 2 -.5503142E-02 0.5623893E-01 181620 3 -.2887801E-01 -.4557922E-01 0.7528330E-01 181630 4 -.3790641E-01 -.6625281E-02 0.1178863E-01 0.4322971E-01 181640 5 -.1126454E-01 0.1040471E-01 0.1659542E-01 -.1681629E-01 0.3718445E-01 18165 18166 18167 ======================= 18168 Information from SCDTTS 18169 ======================= 18170 Input vector 18171 Batch of blocks 18172 ================= 18173 18174 Number of blocks in batch 3 18175 Iasm iatp ibtp : 1 2 2 18176 ============================ 181770 1 0.6742186E-01 181780 2 -.5503142E-02 0.5623893E-01 181790 3 -.2887801E-01 -.4557922E-01 0.7528330E-01 181800 4 -.3790641E-01 -.6625281E-02 0.1178863E-01 0.4322971E-01 181810 5 -.1126454E-01 0.1040471E-01 0.1659542E-01 -.1681629E-01 0.3718445E-01 18182 18183 Output vector 18184 Batch of blocks 18185 ================= 18186 18187 Number of blocks in batch 3 18188 Iasm iatp ibtp : 1 2 2 18189 ============================ 181900 1 0.6742186E-01 181910 2 -.7782618E-02 0.5623893E-01 181920 3 -.4083967E-01 -.6445876E-01 0.7528330E-01 181930 4 -.5360776E-01 -.9369563E-02 0.1667164E-01 0.4322971E-01 181940 5 -.1593047E-01 0.1471448E-01 0.2346947E-01 -.2378183E-01 0.3718445E-01 18195 18196 Leaving SBLOCK 18197 Output from SBLOCK 18198 ================== 18199 IPERTOP = 0 18200 SBLOCK : ISSPC,ICSPC 2 1 18201 LUC in SBLOCK 0 18202 I12 in SBLOCK = 2 18203 Ecore = -219.12036098376865 18204 NBLOCK = 5 18205 ITASK = SIGMA 18206 In SBLOCK after SBLOCKS, IDC = 2 18207 Information from RFTTS 18208 ======================= 18209 Input vector 18210 Batch of blocks 18211 ================= 18212 18213 Number of blocks in batch 5 18214 Iasm iatp ibtp : 4 2 2 18215 ============================ 182160 1 0.6040890646410021E-01 0.1698593175612261E-01 -0.1373437289259166E-01 0.1498402768703539E-01 18217 182180 2 0.1698593175612261E-01 0.3680751724673580E-01 0.9463903526682185E-02 -0.1852348097212527E-01 18219 182200 3 -0.1373437289259166E-01 0.9463903526682185E-02 0.8808160643114182E-01 0.3247410303920255E-01 18221 182220 4 0.1498402768703539E-01 -0.1852348097212527E-01 0.3247410303920255E-01 0.5343542460776790E-01 18223 18224 Iasm iatp ibtp : 1 3 1 18225 ============================ 182260 1 0.7672815248326757E-02 18227 Iasm iatp ibtp : 4 3 1 18228 ============================ 182290 1 0.2469829409409334E-02 0.1611391629182770E-02 182300 2 0.9408070390516561E-03 0.1707188538729822E-02 18231 Information from RFTTS 18232 ======================= 18233 Output vector 18234 Batch of blocks 18235 ================= 18236 18237 Number of blocks in batch 5 18238 Iasm iatp ibtp : 4 2 2 18239 ============================ 182400 1 0.6040891E-01 182410 2 0.1698593E-01 0.3680752E-01 182420 3 -.1373437E-01 0.9463904E-02 0.8808161E-01 182430 4 0.1498403E-01 -.1852348E-01 0.3247410E-01 0.5343542E-01 18244 Iasm iatp ibtp : 1 3 1 18245 ============================ 182460 1 0.7672815248326757E-02 18247 Iasm iatp ibtp : 4 3 1 18248 ============================ 182490 1 0.2469829409409334E-02 0.1611391629182770E-02 182500 2 0.9408070390516561E-03 0.1707188538729822E-02 18251 18252 ======================= 18253 Information from SCDTTS 18254 ======================= 18255 Input vector 18256 Batch of blocks 18257 ================= 18258 18259 Number of blocks in batch 5 18260 Iasm iatp ibtp : 4 2 2 18261 ============================ 182620 1 0.6040891E-01 182630 2 0.1698593E-01 0.3680752E-01 182640 3 -.1373437E-01 0.9463904E-02 0.8808161E-01 182650 4 0.1498403E-01 -.1852348E-01 0.3247410E-01 0.5343542E-01 18266 Iasm iatp ibtp : 1 3 1 18267 ============================ 182680 1 0.7672815248326757E-02 18269 Iasm iatp ibtp : 4 3 1 18270 ============================ 182710 1 0.2469829409409334E-02 0.1611391629182770E-02 182720 2 0.9408070390516561E-03 0.1707188538729822E-02 18273 Output vector 18274 Batch of blocks 18275 ================= 18276 18277 Number of blocks in batch 5 18278 Iasm iatp ibtp : 4 2 2 18279 ============================ 182800 1 0.6040891E-01 182810 2 0.2402174E-01 0.3680752E-01 182820 3 -.1942334E-01 0.1338398E-01 0.8808161E-01 182830 4 0.2119062E-01 -.2619616E-01 0.4592532E-01 0.5343542E-01 18284 Iasm iatp ibtp : 1 3 1 18285 ============================ 182860 1 0.1085099938576679E-01 18287 Iasm iatp ibtp : 4 3 1 18288 ============================ 182890 1 0.3492866247534612E-02 0.2278851896284751E-02 182900 2 0.1330502074202926E-02 0.2414329184999620E-02 18291 Leaving SBLOCK 18292 18293 global array: LU_Q2[1:47,1:1], handle: -984 18294 18295 1 18296 ----------- 18297 1 -182.17099 18298 2 -93.95847 18299 3 -5.43210 18300 4 -89.19430 18301 5 0.14037 18302 6 -0.15556 18303 7 0.07587 18304 8 -0.03131 18305 9 0.03997 18306 10 0.04514 18307 11 -0.00825 18308 12 -0.14752 18309 13 -0.03008 18310 14 -0.08168 18311 15 0.07232 18312 16 -0.07005 18313 17 -0.07566 18314 18 0.06742 18315 19 -0.00778 18316 20 -0.04084 18317 21 -0.05361 18318 22 -0.01593 18319 23 0.05624 18320 24 -0.06446 18321 25 -0.00937 18322 26 0.01471 18323 27 0.07528 18324 28 0.01667 18325 29 0.02347 18326 30 0.04323 18327 31 -0.02378 18328 32 0.03718 18329 33 0.06041 18330 34 0.02402 18331 35 -0.01942 18332 36 0.02119 18333 37 0.03681 18334 38 0.01338 18335 39 -0.02620 18336 40 0.08808 18337 41 0.04593 18338 42 0.05344 18339 43 0.01085 18340 44 0.00349 18341 45 0.00133 18342 46 0.00228 18343 47 0.00241 18344 18345 global array: LU_Q2[1:47,1:1], handle: -984 18346 18347 1 18348 ----------- 18349 1 -182.17099 18350 2 -93.95847 18351 3 -5.43210 18352 4 -89.19430 18353 5 0.14037 18354 6 -0.15556 18355 7 0.07587 18356 8 -0.03131 18357 9 0.03997 18358 10 0.04514 18359 11 -0.00825 18360 12 -0.14752 18361 13 -0.03008 18362 14 -0.08168 18363 15 0.07232 18364 16 -0.07005 18365 17 -0.07566 18366 18 0.06742 18367 19 -0.00778 18368 20 -0.04084 18369 21 -0.05361 18370 22 -0.01593 18371 23 0.05624 18372 24 -0.06446 18373 25 -0.00937 18374 26 0.01471 18375 27 0.07528 18376 28 0.01667 18377 29 0.02347 18378 30 0.04323 18379 31 -0.02378 18380 32 0.03718 18381 33 0.06041 18382 34 0.02402 18383 35 -0.01942 18384 36 0.02119 18385 37 0.03681 18386 38 0.01338 18387 39 -0.02620 18388 40 0.08808 18389 41 0.04593 18390 42 0.05344 18391 43 0.01085 18392 44 0.00349 18393 45 0.00133 18394 46 0.00228 18395 47 0.00241 18396 18397 global array: COMVEC1[1:4,1:1], handle: -987 18398 18399 1 18400 ----------- 18401 1 0.81425 18402 2 0.41996 18403 3 0.02455 18404 4 0.40003 18405 Final S-vector 18406 Leaving RASSG3 18407 NSVAR elements of output vector from RASSG3 184080 1 0.6040890646410021E-01 0.2402173505905244E-01 -0.1942333641539253E-01 0.2119061517397941E-01 18409 18410 Output vector from MV7 18411 ===================== 18412 18413 global array: COMVEC1[1:4,1:1], handle: -987 18414 18415 1 18416 ----------- 18417 1 0.81425 18418 2 0.41996 18419 3 0.02455 18420 4 0.40003 18421 18422 global array: LU_Q2[1:47,1:1], handle: -984 18423 18424 1 18425 ----------- 18426 1 -182.17099 18427 2 -93.95847 18428 3 -5.43210 18429 4 -89.19430 18430 5 0.14037 18431 6 -0.15556 18432 7 0.07587 18433 8 -0.03131 18434 9 0.03997 18435 10 0.04514 18436 11 -0.00825 18437 12 -0.14752 18438 13 -0.03008 18439 14 -0.08168 18440 15 0.07232 18441 16 -0.07005 18442 17 -0.07566 18443 18 0.06742 18444 19 -0.00778 18445 20 -0.04084 18446 21 -0.05361 18447 22 -0.01593 18448 23 0.05624 18449 24 -0.06446 18450 25 -0.00937 18451 26 0.01471 18452 27 0.07528 18453 28 0.01667 18454 29 0.02347 18455 30 0.04323 18456 31 -0.02378 18457 32 0.03718 18458 33 0.06041 18459 34 0.02402 18460 35 -0.01942 18461 36 0.02119 18462 37 0.03681 18463 38 0.01338 18464 39 -0.02620 18465 40 0.08808 18466 41 0.04593 18467 42 0.05344 18468 43 0.01085 18469 44 0.00349 18470 45 0.00133 18471 46 0.00228 18472 47 0.00241 18473 H(QP)P CP accomplished 18474 Copy P space terms to LU_Q1 18475 18476 global array: LU_Q1[1:4,1:1], handle: -985 18477 18478 1 18479 ----------- 18480 1 -182.17099 18481 2 -93.95847 18482 3 -5.43210 18483 4 -89.19430 18484 18485 global array: LU_Q2[1:47,1:1], handle: -984 18486 18487 1 18488 ----------- 18489 1 -182.17099 18490 2 -93.95847 18491 3 -5.43210 18492 4 -89.19430 18493 5 0.14037 18494 6 -0.15556 18495 7 0.07587 18496 8 -0.03131 18497 9 0.03997 18498 10 0.04514 18499 11 -0.00825 18500 12 -0.14752 18501 13 -0.03008 18502 14 -0.08168 18503 15 0.07232 18504 16 -0.07005 18505 17 -0.07566 18506 18 0.06742 18507 19 -0.00778 18508 20 -0.04084 18509 21 -0.05361 18510 22 -0.01593 18511 23 0.05624 18512 24 -0.06446 18513 25 -0.00937 18514 26 0.01471 18515 27 0.07528 18516 28 0.01667 18517 29 0.02347 18518 30 0.04323 18519 31 -0.02378 18520 32 0.03718 18521 33 0.06041 18522 34 0.02402 18523 35 -0.01942 18524 36 0.02119 18525 37 0.03681 18526 38 0.01338 18527 39 -0.02620 18528 40 0.08808 18529 41 0.04593 18530 42 0.05344 18531 43 0.01085 18532 44 0.00349 18533 45 0.00133 18534 46 0.00228 18535 47 0.00241 18536 HQP CP calculated 18537 Entering CSDIAGM 18538 ================= 18539 IH0_CSF, ICS = 2 2 18540 18541 global array: LU_Q3[1:47,1:1], handle: -983 18542 18543 1 18544 ----------- 18545 1 -223.89030 18546 2 -224.24023 18547 3 -223.81962 18548 4 -223.34448 18549 5 -222.88095 18550 6 -222.70623 18551 7 -222.50487 18552 8 -222.32777 18553 9 -222.52152 18554 10 -222.81007 18555 11 -222.58016 18556 12 -222.92424 18557 13 -222.48073 18558 14 -222.37795 18559 15 -222.12007 18560 16 -222.51942 18561 17 -222.02138 18562 18 -221.80467 18563 19 -221.64654 18564 20 -221.47160 18565 21 -221.31110 18566 22 -221.57071 18567 23 -221.44791 18568 24 -221.28551 18569 25 -221.08451 18570 26 -221.29299 18571 27 -221.08401 18572 28 -220.89554 18573 29 -221.06464 18574 30 -220.66658 18575 31 -220.78455 18576 32 -220.64418 18577 33 -221.34447 18578 34 -221.10319 18579 35 -221.47331 18580 36 -221.01830 18581 37 -220.82141 18582 38 -221.23723 18583 39 -220.75424 18584 40 -221.56933 18585 41 -221.14161 18586 42 -220.65936 18587 43 -221.40788 18588 44 -221.61272 18589 45 -221.38224 18590 46 -221.19639 18591 47 -220.93794 18592 18593 global array: LU_Q2[1:47,1:1], handle: -984 18594 18595 1 18596 ----------- 18597 1 0.00000 18598 2 0.00000 18599 3 0.00000 18600 4 0.00000 18601 5 0.09352 18602 6 -0.09283 18603 7 0.04042 18604 8 -0.01524 18605 9 0.02149 18606 10 0.02872 18607 11 -0.00458 18608 12 -0.10120 18609 13 -0.01582 18610 14 -0.04076 18611 15 0.03197 18612 16 -0.03761 18613 17 -0.03205 18614 18 0.02616 18615 19 -0.00285 18616 20 -0.01403 18617 21 -0.01746 18618 22 -0.00567 18619 23 0.01917 18620 24 -0.02082 18621 25 -0.00284 18622 26 0.00476 18623 27 0.02283 18624 28 0.00478 18625 29 0.00707 18626 30 0.01164 18627 31 -0.00661 18628 32 0.00995 18629 33 0.01989 18630 34 0.00733 18631 35 -0.00668 18632 36 0.00630 18633 37 0.01034 18634 38 0.00426 18635 39 -0.00722 18636 40 0.03132 18637 41 0.01417 18638 42 0.01435 18639 43 0.00365 18640 44 0.00126 18641 45 0.00044 18642 46 0.00072 18643 47 0.00070 18644 18645 global array: LU_Q2[1:47,1:1], handle: -984 18646 18647 1 18648 ----------- 18649 1 0.00000 18650 2 0.00000 18651 3 0.00000 18652 4 0.00000 18653 5 0.09352 18654 6 -0.09283 18655 7 0.04042 18656 8 -0.01524 18657 9 0.02149 18658 10 0.02872 18659 11 -0.00458 18660 12 -0.10120 18661 13 -0.01582 18662 14 -0.04076 18663 15 0.03197 18664 16 -0.03761 18665 17 -0.03205 18666 18 0.02616 18667 19 -0.00285 18668 20 -0.01403 18669 21 -0.01746 18670 22 -0.00567 18671 23 0.01917 18672 24 -0.02082 18673 25 -0.00284 18674 26 0.00476 18675 27 0.02283 18676 28 0.00478 18677 29 0.00707 18678 30 0.01164 18679 31 -0.00661 18680 32 0.00995 18681 33 0.01989 18682 34 0.00733 18683 35 -0.00668 18684 36 0.00630 18685 37 0.01034 18686 38 0.00426 18687 39 -0.00722 18688 40 0.03132 18689 41 0.01417 18690 42 0.01435 18691 43 0.00365 18692 44 0.00126 18693 45 0.00044 18694 46 0.00072 18695 47 0.00070 18696 Diagonal HQQ is here 18697 Shift : 224.38198761190407 18698 Apres H0M1TD 18699 (HQQ - E)**-1 HQP CP 18700 18701 Information from MV7: 18702 ====================== 18703 18704 Task is SIGMA 18705 Input vector to MV7 18706 =================== 18707 MV7TEST: IATP, IBTP = 1 2 18708 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 18709 ICSM, ISSM = 1 1 18710 KCLBT, KSLBT(a) == 75429849 75429545 18711 WORK(KCLBT): 18712 18713< 1> 4 18714 Output from Z_BLKFO_FOR_CISPACE 18715 ================================ 18716 18717 Generation of blocks and batches for: 18718 Space of state: 1 18719 Symmetry of state: 1 18720 18721 NOCSF = 1 18722 ZTEST: IATP, IBTP = 1 2 18723 Number of blocks 4 18724 Number of batches 1 18725 Number of blocks per batch: 18726 18727< 1> 4 18728 Output from Z_BLKFO_FOR_CISPACE 18729 ================================ 18730 18731 Generation of blocks and batches for: 18732 Space of state: 2 18733 Symmetry of state: 1 18734 18735 NOCSF = 1 18736 ZTEST: IATP, IBTP = 1 2 18737 Number of blocks 16 18738 Number of batches 3 18739 Number of blocks per batch: 18740 18741< 1> 8 3 5 18742 KCLBT, KSLBT(b) == 8 4 18743 WORK(KCLBT): 18744 18745< 1> 8 18746 ================= 18747 RASSG3 speaking: 18748 ================= 18749 RASSG3: NBATS = 1 18750 ITASK = SIGMA 18751 Output from SBLOCK 18752 ================== 18753 IPERTOP = 0 18754 SBLOCK : ISSPC,ICSPC 1 2 18755 LUC in SBLOCK 0 18756 I12 in SBLOCK = 2 18757 Ecore = -219.12036098376865 18758 NBLOCK = 4 18759 ITASK = SIGMA 18760 In SBLOCK after SBLOCKS, IDC = 2 18761 Information from RFTTS 18762 ======================= 18763 Input vector 18764 Batch of blocks 18765 ================= 18766 18767 Number of blocks in batch 4 18768 Iasm iatp ibtp : 1 1 1 18769 ============================ 187700 1 0.6220433111393299E-01 18771 Iasm iatp ibtp : 4 1 1 18772 ============================ 187730 1 0.2559776857455291E-01 0.3506208561161280E-02 187740 2 0.3506208561161280E-02 0.3318952981014725E-01 18775 Information from RFTTS 18776 ======================= 18777 Output vector 18778 Batch of blocks 18779 ================= 18780 18781 Number of blocks in batch 4 18782 Iasm iatp ibtp : 1 1 1 18783 ============================ 187840 1 0.6220433E-01 18785 Iasm iatp ibtp : 4 1 1 18786 ============================ 187870 1 0.2559777E-01 187880 2 0.3506209E-02 0.3318953E-01 18789 18790 ======================= 18791 Information from SCDTTS 18792 ======================= 18793 Input vector 18794 Batch of blocks 18795 ================= 18796 18797 Number of blocks in batch 4 18798 Iasm iatp ibtp : 1 1 1 18799 ============================ 188000 1 0.6220433E-01 18801 Iasm iatp ibtp : 4 1 1 18802 ============================ 188030 1 0.2559777E-01 188040 2 0.3506209E-02 0.3318953E-01 18805 Output vector 18806 Batch of blocks 18807 ================= 18808 18809 Number of blocks in batch 4 18810 Iasm iatp ibtp : 1 1 1 18811 ============================ 188120 1 0.6220433E-01 18813 Iasm iatp ibtp : 4 1 1 18814 ============================ 188150 1 0.2559777E-01 188160 2 0.4958528E-02 0.3318953E-01 18817 Leaving SBLOCK 18818 18819 global array: LU_Q3[1:47,1:1], handle: -983 18820 18821 1 18822 ----------- 18823 1 0.06220 18824 2 0.02560 18825 3 0.00496 18826 4 0.03319 18827 5 1.50104 18828 6 1.67576 18829 7 1.87712 18830 8 2.05421 18831 9 1.86047 18832 10 1.57192 18833 11 1.80183 18834 12 1.45775 18835 13 1.90126 18836 14 2.00404 18837 15 2.26192 18838 16 1.86257 18839 17 2.36061 18840 18 2.57732 18841 19 2.73545 18842 20 2.91039 18843 21 3.07089 18844 22 2.81128 18845 23 2.93408 18846 24 3.09648 18847 25 3.29748 18848 26 3.08900 18849 27 3.29798 18850 28 3.48645 18851 29 3.31734 18852 30 3.71541 18853 31 3.59743 18854 32 3.73781 18855 33 3.03752 18856 34 3.27880 18857 35 2.90867 18858 36 3.36369 18859 37 3.56058 18860 38 3.14476 18861 39 3.62774 18862 40 2.81265 18863 41 3.24037 18864 42 3.72262 18865 43 2.97411 18866 44 2.76927 18867 45 2.99975 18868 46 3.18560 18869 47 3.44404 18870 18871 global array: LU_Q3[1:47,1:1], handle: -983 18872 18873 1 18874 ----------- 18875 1 0.06220 18876 2 0.02560 18877 3 0.00496 18878 4 0.03319 18879 5 1.50104 18880 6 1.67576 18881 7 1.87712 18882 8 2.05421 18883 9 1.86047 18884 10 1.57192 18885 11 1.80183 18886 12 1.45775 18887 13 1.90126 18888 14 2.00404 18889 15 2.26192 18890 16 1.86257 18891 17 2.36061 18892 18 2.57732 18893 19 2.73545 18894 20 2.91039 18895 21 3.07089 18896 22 2.81128 18897 23 2.93408 18898 24 3.09648 18899 25 3.29748 18900 26 3.08900 18901 27 3.29798 18902 28 3.48645 18903 29 3.31734 18904 30 3.71541 18905 31 3.59743 18906 32 3.73781 18907 33 3.03752 18908 34 3.27880 18909 35 2.90867 18910 36 3.36369 18911 37 3.56058 18912 38 3.14476 18913 39 3.62774 18914 40 2.81265 18915 41 3.24037 18916 42 3.72262 18917 43 2.97411 18918 44 2.76927 18919 45 2.99975 18920 46 3.18560 18921 47 3.44404 18922 18923 global array: LU_Q2[1:47,1:1], handle: -984 18924 18925 1 18926 ----------- 18927 1 0.00000 18928 2 0.00000 18929 3 0.00000 18930 4 0.00000 18931 5 0.09352 18932 6 -0.09283 18933 7 0.04042 18934 8 -0.01524 18935 9 0.02149 18936 10 0.02872 18937 11 -0.00458 18938 12 -0.10120 18939 13 -0.01582 18940 14 -0.04076 18941 15 0.03197 18942 16 -0.03761 18943 17 -0.03205 18944 18 0.02616 18945 19 -0.00285 18946 20 -0.01403 18947 21 -0.01746 18948 22 -0.00567 18949 23 0.01917 18950 24 -0.02082 18951 25 -0.00284 18952 26 0.00476 18953 27 0.02283 18954 28 0.00478 18955 29 0.00707 18956 30 0.01164 18957 31 -0.00661 18958 32 0.00995 18959 33 0.01989 18960 34 0.00733 18961 35 -0.00668 18962 36 0.00630 18963 37 0.01034 18964 38 0.00426 18965 39 -0.00722 18966 40 0.03132 18967 41 0.01417 18968 42 0.01435 18969 43 0.00365 18970 44 0.00126 18971 45 0.00044 18972 46 0.00072 18973 47 0.00070 18974 Final S-vector 18975 Leaving RASSG3 18976 NSVAR elements of output vector from RASSG3 189770 1 0.6220433111393299E-01 0.2559776857455291E-01 0.4958527699702938E-02 0.3318952981014725E-01 18978 18979 Output vector from MV7 18980 ===================== 18981 18982 global array: LU_Q2[1:47,1:1], handle: -984 18983 18984 1 18985 ----------- 18986 1 0.00000 18987 2 0.00000 18988 3 0.00000 18989 4 0.00000 18990 5 0.09352 18991 6 -0.09283 18992 7 0.04042 18993 8 -0.01524 18994 9 0.02149 18995 10 0.02872 18996 11 -0.00458 18997 12 -0.10120 18998 13 -0.01582 18999 14 -0.04076 19000 15 0.03197 19001 16 -0.03761 19002 17 -0.03205 19003 18 0.02616 19004 19 -0.00285 19005 20 -0.01403 19006 21 -0.01746 19007 22 -0.00567 19008 23 0.01917 19009 24 -0.02082 19010 25 -0.00284 19011 26 0.00476 19012 27 0.02283 19013 28 0.00478 19014 29 0.00707 19015 30 0.01164 19016 31 -0.00661 19017 32 0.00995 19018 33 0.01989 19019 34 0.00733 19020 35 -0.00668 19021 36 0.00630 19022 37 0.01034 19023 38 0.00426 19024 39 -0.00722 19025 40 0.03132 19026 41 0.01417 19027 42 0.01435 19028 43 0.00365 19029 44 0.00126 19030 45 0.00044 19031 46 0.00072 19032 47 0.00070 19033 19034 global array: LU_Q3[1:47,1:1], handle: -983 19035 19036 1 19037 ----------- 19038 1 0.06220 19039 2 0.02560 19040 3 0.00496 19041 4 0.03319 19042 5 1.50104 19043 6 1.67576 19044 7 1.87712 19045 8 2.05421 19046 9 1.86047 19047 10 1.57192 19048 11 1.80183 19049 12 1.45775 19050 13 1.90126 19051 14 2.00404 19052 15 2.26192 19053 16 1.86257 19054 17 2.36061 19055 18 2.57732 19056 19 2.73545 19057 20 2.91039 19058 21 3.07089 19059 22 2.81128 19060 23 2.93408 19061 24 3.09648 19062 25 3.29748 19063 26 3.08900 19064 27 3.29798 19065 28 3.48645 19066 29 3.31734 19067 30 3.71541 19068 31 3.59743 19069 32 3.73781 19070 33 3.03752 19071 34 3.27880 19072 35 2.90867 19073 36 3.36369 19074 37 3.56058 19075 38 3.14476 19076 39 3.62774 19077 40 2.81265 19078 41 3.24037 19079 42 3.72262 19080 43 2.97411 19081 44 2.76927 19082 45 2.99975 19083 46 3.18560 19084 47 3.44404 19085 19086 global array: COMVEC1[1:4,1:1], handle: -987 19087 19088 1 19089 ----------- 19090 1 0.81425 19091 2 0.41996 19092 3 0.02455 19093 4 0.40003 19094 19095 global array: COMVEC1[1:4,1:1], handle: -987 19096 19097 1 19098 ----------- 19099 1 0.81425 19100 2 0.41996 19101 3 0.02455 19102 4 0.40003 19103 HPQ (HQQ - E)**-1 HQP CP 19104 19105 Information from MV7: 19106 ====================== 19107 19108 Task is SIGMA 19109 Input vector to MV7 19110 =================== 19111 MV7TEST: IATP, IBTP = 1 2 19112 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 19113 ICSM, ISSM = 1 1 19114 KCLBT, KSLBT(a) == 75429849 75429545 19115 WORK(KCLBT): 19116 19117< 1> 8 19118 Output from Z_BLKFO_FOR_CISPACE 19119 ================================ 19120 19121 Generation of blocks and batches for: 19122 Space of state: 1 19123 Symmetry of state: 1 19124 19125 NOCSF = 1 19126 ZTEST: IATP, IBTP = 1 2 19127 Number of blocks 4 19128 Number of batches 1 19129 Number of blocks per batch: 19130 19131< 1> 4 19132 Output from Z_BLKFO_FOR_CISPACE 19133 ================================ 19134 19135 Generation of blocks and batches for: 19136 Space of state: 1 19137 Symmetry of state: 1 19138 19139 NOCSF = 1 19140 ZTEST: IATP, IBTP = 1 2 19141 Number of blocks 4 19142 Number of batches 1 19143 Number of blocks per batch: 19144 19145< 1> 4 19146 KCLBT, KSLBT(b) == 4 4 19147 WORK(KCLBT): 19148 19149< 1> 4 19150 ================= 19151 RASSG3 speaking: 19152 ================= 19153 RASSG3: NBATS = 1 19154 ITASK = SIGMA 19155 Output from SBLOCK 19156 ================== 19157 IPERTOP = 0 19158 SBLOCK : ISSPC,ICSPC 1 1 19159 LUC in SBLOCK 0 19160 I12 in SBLOCK = 2 19161 Ecore = -219.12036098376865 19162 NBLOCK = 4 19163 ITASK = SIGMA 19164 In SBLOCK after SBLOCKS, IDC = 2 19165 Information from RFTTS 19166 ======================= 19167 Input vector 19168 Batch of blocks 19169 ================= 19170 19171 Number of blocks in batch 4 19172 Iasm iatp ibtp : 1 1 1 19173 ============================ 191740 1 -0.1821709927928310E+03 19175 Iasm iatp ibtp : 4 1 1 19176 ============================ 191770 1 -0.9395846645385033E+02 -0.3841075073129857E+01 191780 2 -0.3841075073129857E+01 -0.8919429961422389E+02 19179 Information from RFTTS 19180 ======================= 19181 Output vector 19182 Batch of blocks 19183 ================= 19184 19185 Number of blocks in batch 4 19186 Iasm iatp ibtp : 1 1 1 19187 ============================ 191880 1 -.1821710E+03 19189 Iasm iatp ibtp : 4 1 1 19190 ============================ 191910 1 -.9395847E+02 191920 2 -.3841075E+01 -.8919430E+02 19193 19194 ======================= 19195 Information from SCDTTS 19196 ======================= 19197 Input vector 19198 Batch of blocks 19199 ================= 19200 19201 Number of blocks in batch 4 19202 Iasm iatp ibtp : 1 1 1 19203 ============================ 192040 1 -.1821710E+03 19205 Iasm iatp ibtp : 4 1 1 19206 ============================ 192070 1 -.9395847E+02 192080 2 -.3841075E+01 -.8919430E+02 19209 Output vector 19210 Batch of blocks 19211 ================= 19212 19213 Number of blocks in batch 4 19214 Iasm iatp ibtp : 1 1 1 19215 ============================ 192160 1 -.1821710E+03 19217 Iasm iatp ibtp : 4 1 1 19218 ============================ 192190 1 -.9395847E+02 192200 2 -.5432100E+01 -.8919430E+02 19221 Leaving SBLOCK 19222 19223 global array: LU_Q1[1:4,1:1], handle: -985 19224 19225 1 19226 ----------- 19227 1 -182.17099 19228 2 -93.95847 19229 3 -5.43210 19230 4 -89.19430 19231 19232 global array: LU_Q1[1:4,1:1], handle: -985 19233 19234 1 19235 ----------- 19236 1 -182.17099 19237 2 -93.95847 19238 3 -5.43210 19239 4 -89.19430 19240 19241 global array: COMVEC1[1:4,1:1], handle: -987 19242 19243 1 19244 ----------- 19245 1 0.81425 19246 2 0.41996 19247 3 0.02455 19248 4 0.40003 19249 Final S-vector 19250 Leaving RASSG3 19251 NSVAR elements of output vector from RASSG3 192520 1 -0.1821709927928310E+03 -0.9395846645385032E+02 -0.5432100462513472E+01 -0.8919429961422389E+02 19253 19254 Output vector from MV7 19255 ===================== 19256 19257 global array: LU_Q1[1:4,1:1], handle: -985 19258 19259 1 19260 ----------- 19261 1 -182.17099 19262 2 -93.95847 19263 3 -5.43210 19264 4 -89.19430 19265 19266 global array: COMVEC2[1:4,1:1], handle: -986 19267 19268 1 19269 ----------- 19270 1 -182.23320 19271 2 -93.98406 19272 3 -5.43706 19273 4 -89.22749 19274 Summary of allocated global arrays 19275----------------------------------- 19276 array 0 => double precision INT1(1764,1), handle: -1000 19277 (1:1764,1:1) -> 0 19278 array 1 => double precision INT1O(1764,1), handle: -999 19279 (1:1764,1:1) -> 0 19280 array 2 => double precision H1(1764,1), handle: -998 19281 (1:1764,1:1) -> 0 19282 array 3 => double precision H1INA(1764,1), handle: -997 19283 (1:1764,1:1) -> 0 19284 array 4 => double precision FI(1764,1), handle: -996 19285 (1:1764,1:1) -> 0 19286 array 5 => double precision FIO(1764,1), handle: -995 19287 (1:1764,1:1) -> 0 19288 array 6 => double precision FIZ(1764,1), handle: -994 19289 (1:1764,1:1) -> 0 19290 array 7 => double precision FI_AL(1764,1), handle: -993 19291 (1:1764,1:1) -> 0 19292 array 8 => double precision FI_BE(1764,1), handle: -992 19293 (1:1764,1:1) -> 0 19294 array 9 => double precision FIFA(1764,1), handle: -991 19295 (1:1764,1:1) -> 0 19296 array 10 => double precision FA(1764,1), handle: -990 19297 (1:1764,1:1) -> 0 19298 array 11 => double precision FOCK(1764,1), handle: -989 19299 (1:1764,1:1) -> 0 19300 array 12 => double precision TPAM(1764,1), handle: -988 19301 (1:1764,1:1) -> 0 19302 array 13 => double precision COMVEC1(4,1), handle: -987 19303 (1:4,1:1) -> 0 19304 array 14 => double precision COMVEC2(4,1), handle: -986 19305 (1:4,1:1) -> 0 19306 array 15 => double precision LU_Q1(4,1), handle: -985 19307 (1:4,1:1) -> 0 19308 array 16 => double precision LU_Q2(47,1), handle: -984 19309 (1:47,1:1) -> 0 19310 array 17 => double precision LU_Q3(47,1), handle: -983 19311 (1:47,1:1) -> 0 19312 19313 19314 19315 global array: COMVEC1[1:4,1:1], handle: -987 19316 19317 1 19318 ----------- 19319 1 0.81425 19320 2 0.41996 19321 3 0.02455 19322 4 0.40003 19323 19324 global array: COMVEC2[1:4,1:1], handle: -986 19325 19326 1 19327 ----------- 19328 1 -182.23320 19329 2 -93.98406 19330 3 -5.43706 19331 4 -89.22749 19332 HPP CP: 19333 Sigma vector from AKBKSIGMA: 19334 Leaving AKBKSIGMA 19335 *** VOGs REGROUP *** 19336 CB -987 19337 HCB -986 19338 KVEC3 75097489 19339 DeBuG!!! 19340 19341 global array: COMVEC1[1:4,1:1], handle: -987 19342 19343 1 19344 ----------- 19345 1 0.26604 19346 2 -0.09055 19347 3 0.82108 19348 4 -0.49685 19349 19350 global array: COMVEC1[1:4,1:1], handle: -987 19351 19352 1 19353 ----------- 19354 1 0.26604 19355 2 -0.09055 19356 3 0.82108 19357 4 -0.49685 19358 Information from AKBKSIGMA 19359 ========================== 19360 19361 LUC, LUHC = 0 0 19362 NSDP, NSDQ = 4 43 19363 Input vector to AKBKSIGMA 19364 19365 Information from MV7: 19366 ====================== 19367 19368 Task is SIGMA 19369 Input vector to MV7 19370 =================== 19371 MV7TEST: IATP, IBTP = 1 2 19372 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 19373 ICSM, ISSM = 1 1 19374 KCLBT, KSLBT(a) == 75429849 75429545 19375 WORK(KCLBT): 19376 19377< 1> 4 19378 Output from Z_BLKFO_FOR_CISPACE 19379 ================================ 19380 19381 Generation of blocks and batches for: 19382 Space of state: 2 19383 Symmetry of state: 1 19384 19385 NOCSF = 1 19386 ZTEST: IATP, IBTP = 1 2 19387 Number of blocks 16 19388 Number of batches 3 19389 Number of blocks per batch: 19390 19391< 1> 8 3 5 19392 Output from Z_BLKFO_FOR_CISPACE 19393 ================================ 19394 19395 Generation of blocks and batches for: 19396 Space of state: 1 19397 Symmetry of state: 1 19398 19399 NOCSF = 1 19400 ZTEST: IATP, IBTP = 1 2 19401 Number of blocks 4 19402 Number of batches 1 19403 Number of blocks per batch: 19404 19405< 1> 4 19406 KCLBT, KSLBT(b) == 4 8 19407 WORK(KCLBT): 19408 19409< 1> 4 19410 ================= 19411 RASSG3 speaking: 19412 ================= 19413 RASSG3: NBATS = 3 19414 ITASK = SIGMA 19415 Output from SBLOCK 19416 ================== 19417 IPERTOP = 0 19418 SBLOCK : ISSPC,ICSPC 2 1 19419 LUC in SBLOCK 0 19420 I12 in SBLOCK = 2 19421 Ecore = -219.12036098376865 19422 NBLOCK = 8 19423 ITASK = SIGMA 19424 In SBLOCK after SBLOCKS, IDC = 2 19425 Information from RFTTS 19426 ======================= 19427 Input vector 19428 Batch of blocks 19429 ================= 19430 19431 Number of blocks in batch 8 19432 Iasm iatp ibtp : 1 1 1 19433 ============================ 194340 1 -0.5946974624731561E+02 19435 Iasm iatp ibtp : 4 1 1 19436 ============================ 194370 1 0.2022161912801039E+02 -0.1297540064387716E+03 194380 2 -0.1297540064387716E+03 0.1108329830888722E+03 19439 Iasm iatp ibtp : 1 2 1 19440 ============================ 194410 1 0.4045339725228121E-01 194420 2 -0.4458841227970185E-01 194430 3 0.2619635518462919E-01 194440 4 -0.1266788726507126E-01 194450 5 0.1409902209900049E-01 19446 Iasm iatp ibtp : 4 2 1 19447 ============================ 194480 1 -0.1027702421400970E+00 0.1385083436595521E+00 194490 2 0.6819215970907495E-01 -0.6856858376440843E-01 194500 3 -0.7808808785027758E-02 -0.7032956053148219E-01 194510 4 -0.5623053843248172E-01 0.5517141169355952E-01 19452 Information from RFTTS 19453 ======================= 19454 Output vector 19455 Batch of blocks 19456 ================= 19457 19458 Number of blocks in batch 8 19459 Iasm iatp ibtp : 1 1 1 19460 ============================ 194610 1 -.5946975E+02 19462 Iasm iatp ibtp : 4 1 1 19463 ============================ 194640 1 0.2022162E+02 194650 2 -.1297540E+03 0.1108330E+03 19466 Iasm iatp ibtp : 1 2 1 19467 ============================ 194680 1 0.4045339725228121E-01 194690 2 -0.4458841227970185E-01 194700 3 0.2619635518462919E-01 194710 4 -0.1266788726507126E-01 194720 5 0.1409902209900049E-01 19473 Iasm iatp ibtp : 4 2 1 19474 ============================ 194750 1 -0.1027702421400970E+00 0.1385083436595521E+00 194760 2 0.6819215970907495E-01 -0.6856858376440843E-01 194770 3 -0.7808808785027758E-02 -0.7032956053148219E-01 194780 4 -0.5623053843248172E-01 0.5517141169355952E-01 19479 19480 ======================= 19481 Information from SCDTTS 19482 ======================= 19483 Input vector 19484 Batch of blocks 19485 ================= 19486 19487 Number of blocks in batch 8 19488 Iasm iatp ibtp : 1 1 1 19489 ============================ 194900 1 -.5946975E+02 19491 Iasm iatp ibtp : 4 1 1 19492 ============================ 194930 1 0.2022162E+02 194940 2 -.1297540E+03 0.1108330E+03 19495 Iasm iatp ibtp : 1 2 1 19496 ============================ 194970 1 0.4045339725228121E-01 194980 2 -0.4458841227970185E-01 194990 3 0.2619635518462919E-01 195000 4 -0.1266788726507126E-01 195010 5 0.1409902209900049E-01 19502 Iasm iatp ibtp : 4 2 1 19503 ============================ 195040 1 -0.1027702421400970E+00 0.1385083436595521E+00 195050 2 0.6819215970907495E-01 -0.6856858376440843E-01 195060 3 -0.7808808785027758E-02 -0.7032956053148219E-01 195070 4 -0.5623053843248172E-01 0.5517141169355952E-01 19508 Output vector 19509 Batch of blocks 19510 ================= 19511 19512 Number of blocks in batch 8 19513 Iasm iatp ibtp : 1 1 1 19514 ============================ 195150 1 -.5946975E+02 19516 Iasm iatp ibtp : 4 1 1 19517 ============================ 195180 1 0.2022162E+02 195190 2 -.1834999E+03 0.1108330E+03 19520 Iasm iatp ibtp : 1 2 1 19521 ============================ 195220 1 0.5720974303824259E-01 195230 2 -0.6305753737063742E-01 195240 3 0.3704724078684535E-01 195250 4 -0.1791509797687720E-01 195260 5 0.1993902826860448E-01 19527 Iasm iatp ibtp : 4 2 1 19528 ============================ 195290 1 -0.1453390702428922E+00 0.1958803781051721E+00 195300 2 0.9643827710808593E-01 -0.9697062111234202E-01 195310 3 -0.1104332328976443E-01 -0.9946101833936166E-01 195320 4 -0.7952199007075721E-01 0.7802415867230145E-01 19533 Leaving SBLOCK 19534 Output from SBLOCK 19535 ================== 19536 IPERTOP = 0 19537 SBLOCK : ISSPC,ICSPC 2 1 19538 LUC in SBLOCK 0 19539 I12 in SBLOCK = 2 19540 Ecore = -219.12036098376865 19541 NBLOCK = 3 19542 ITASK = SIGMA 19543 In SBLOCK after SBLOCKS, IDC = 2 19544 Information from RFTTS 19545 ======================= 19546 Input vector 19547 Batch of blocks 19548 ================= 19549 19550 Number of blocks in batch 3 19551 Iasm iatp ibtp : 1 2 2 19552 ============================ 195530 1 0.1496494109062257E-01 0.4743121636015295E-02 0.8394431150736527E-02 -0.2889601341404706E-01 19554 0.2739527384256336E-01 195550 2 0.4743121636015295E-02 0.1096480527734132E-01 -0.3140292232041263E-01 0.1653930134641940E-01 19556 -0.2748107909250842E-01 195570 3 0.8394431150736527E-02 -0.3140292232041263E-01 0.5135088922160989E-02 0.2187423494250289E-01 19558 -0.3782714262128772E-01 195590 4 -0.2889601341404706E-01 0.1653930134641940E-01 0.2187423494250289E-01 -0.6292024532150810E-02 19560 0.3688018074650458E-01 195610 5 0.2739527384256336E-01 -0.2748107909250842E-01 -0.3782714262128772E-01 0.3688018074650458E-01 19562 -0.8050294480615021E-01 19563 Information from RFTTS 19564 ======================= 19565 Output vector 19566 Batch of blocks 19567 ================= 19568 19569 Number of blocks in batch 3 19570 Iasm iatp ibtp : 1 2 2 19571 ============================ 195720 1 0.1496494E-01 195730 2 0.4743122E-02 0.1096481E-01 195740 3 0.8394431E-02 -.3140292E-01 0.5135089E-02 195750 4 -.2889601E-01 0.1653930E-01 0.2187423E-01 -.6292025E-02 195760 5 0.2739527E-01 -.2748108E-01 -.3782714E-01 0.3688018E-01 -.8050294E-01 19577 19578 19579 ======================= 19580 Information from SCDTTS 19581 ======================= 19582 Input vector 19583 Batch of blocks 19584 ================= 19585 19586 Number of blocks in batch 3 19587 Iasm iatp ibtp : 1 2 2 19588 ============================ 195890 1 0.1496494E-01 195900 2 0.4743122E-02 0.1096481E-01 195910 3 0.8394431E-02 -.3140292E-01 0.5135089E-02 195920 4 -.2889601E-01 0.1653930E-01 0.2187423E-01 -.6292025E-02 195930 5 0.2739527E-01 -.2748108E-01 -.3782714E-01 0.3688018E-01 -.8050294E-01 19594 19595 Output vector 19596 Batch of blocks 19597 ================= 19598 19599 Number of blocks in batch 3 19600 Iasm iatp ibtp : 1 2 2 19601 ============================ 196020 1 0.1496494E-01 196030 2 0.6707787E-02 0.1096481E-01 196040 3 0.1187152E-01 -.4441044E-01 0.5135089E-02 196050 4 -.4086513E-01 0.2339010E-01 0.3093484E-01 -.6292025E-02 196060 5 0.3874277E-01 -.3886411E-01 -.5349566E-01 0.5215645E-01 -.8050294E-01 19607 19608 Leaving SBLOCK 19609 Output from SBLOCK 19610 ================== 19611 IPERTOP = 0 19612 SBLOCK : ISSPC,ICSPC 2 1 19613 LUC in SBLOCK 0 19614 I12 in SBLOCK = 2 19615 Ecore = -219.12036098376865 19616 NBLOCK = 5 19617 ITASK = SIGMA 19618 In SBLOCK after SBLOCKS, IDC = 2 19619 Information from RFTTS 19620 ======================= 19621 Input vector 19622 Batch of blocks 19623 ================= 19624 19625 Number of blocks in batch 5 19626 Iasm iatp ibtp : 4 2 2 19627 ============================ 196280 1 0.1764218455178775E-02 0.5222681031616516E-01 0.2571918617673826E-01 -0.3927293883427906E-01 19629 196300 2 0.5222681031616516E-01 -0.1908623178855949E-01 -0.2971953377833895E-01 0.3775562882898893E-01 19631 196320 3 0.2571918617673826E-01 -0.2971953377833895E-01 0.1093805129485545E-01 0.5564273855193048E-01 19633 196340 4 -0.3927293883427906E-01 0.3775562882898893E-01 0.5564273855193048E-01 -0.3169658622799132E-01 19635 19636 Iasm iatp ibtp : 1 3 1 19637 ============================ 196380 1 0.2506908906365569E-02 19639 Iasm iatp ibtp : 4 3 1 19640 ============================ 196410 1 0.1676087665825098E-02 0.1445796212991335E-02 196420 2 0.2238454685830526E-02 -0.8754480824843547E-03 19643 Information from RFTTS 19644 ======================= 19645 Output vector 19646 Batch of blocks 19647 ================= 19648 19649 Number of blocks in batch 5 19650 Iasm iatp ibtp : 4 2 2 19651 ============================ 196520 1 0.1764218E-02 196530 2 0.5222681E-01 -.1908623E-01 196540 3 0.2571919E-01 -.2971953E-01 0.1093805E-01 196550 4 -.3927294E-01 0.3775563E-01 0.5564274E-01 -.3169659E-01 19656 Iasm iatp ibtp : 1 3 1 19657 ============================ 196580 1 0.2506908906365569E-02 19659 Iasm iatp ibtp : 4 3 1 19660 ============================ 196610 1 0.1676087665825098E-02 0.1445796212991335E-02 196620 2 0.2238454685830526E-02 -0.8754480824843547E-03 19663 19664 ======================= 19665 Information from SCDTTS 19666 ======================= 19667 Input vector 19668 Batch of blocks 19669 ================= 19670 19671 Number of blocks in batch 5 19672 Iasm iatp ibtp : 4 2 2 19673 ============================ 196740 1 0.1764218E-02 196750 2 0.5222681E-01 -.1908623E-01 196760 3 0.2571919E-01 -.2971953E-01 0.1093805E-01 196770 4 -.3927294E-01 0.3775563E-01 0.5564274E-01 -.3169659E-01 19678 Iasm iatp ibtp : 1 3 1 19679 ============================ 196800 1 0.2506908906365569E-02 19681 Iasm iatp ibtp : 4 3 1 19682 ============================ 196830 1 0.1676087665825098E-02 0.1445796212991335E-02 196840 2 0.2238454685830526E-02 -0.8754480824843547E-03 19685 Output vector 19686 Batch of blocks 19687 ================= 19688 19689 Number of blocks in batch 5 19690 Iasm iatp ibtp : 4 2 2 19691 ============================ 196920 1 0.1764218E-02 196930 2 0.7385986E-01 -.1908623E-01 196940 3 0.3637242E-01 -.4202977E-01 0.1093805E-01 196950 4 -.5554032E-01 0.5339452E-01 0.7869072E-01 -.3169659E-01 19696 Iasm iatp ibtp : 1 3 1 19697 ============================ 196980 1 0.3545304575016091E-02 19699 Iasm iatp ibtp : 4 3 1 19700 ============================ 197010 1 0.2370345908736118E-02 0.2044664612840006E-02 197020 2 0.3165652975459135E-02 -0.1238070551402894E-02 19703 Leaving SBLOCK 19704 19705 global array: LU_Q2[1:47,1:1], handle: -984 19706 19707 1 19708 ----------- 19709 1 -59.46975 19710 2 20.22162 19711 3 -183.49988 19712 4 110.83298 19713 5 0.05721 19714 6 -0.06306 19715 7 0.03705 19716 8 -0.01792 19717 9 0.01994 19718 10 -0.14534 19719 11 0.09644 19720 12 -0.01104 19721 13 -0.07952 19722 14 0.19588 19723 15 -0.09697 19724 16 -0.09946 19725 17 0.07802 19726 18 0.01496 19727 19 0.00671 19728 20 0.01187 19729 21 -0.04087 19730 22 0.03874 19731 23 0.01096 19732 24 -0.04441 19733 25 0.02339 19734 26 -0.03886 19735 27 0.00514 19736 28 0.03093 19737 29 -0.05350 19738 30 -0.00629 19739 31 0.05216 19740 32 -0.08050 19741 33 0.00176 19742 34 0.07386 19743 35 0.03637 19744 36 -0.05554 19745 37 -0.01909 19746 38 -0.04203 19747 39 0.05339 19748 40 0.01094 19749 41 0.07869 19750 42 -0.03170 19751 43 0.00355 19752 44 0.00237 19753 45 0.00317 19754 46 0.00204 19755 47 -0.00124 19756 19757 global array: LU_Q2[1:47,1:1], handle: -984 19758 19759 1 19760 ----------- 19761 1 -59.46975 19762 2 20.22162 19763 3 -183.49988 19764 4 110.83298 19765 5 0.05721 19766 6 -0.06306 19767 7 0.03705 19768 8 -0.01792 19769 9 0.01994 19770 10 -0.14534 19771 11 0.09644 19772 12 -0.01104 19773 13 -0.07952 19774 14 0.19588 19775 15 -0.09697 19776 16 -0.09946 19777 17 0.07802 19778 18 0.01496 19779 19 0.00671 19780 20 0.01187 19781 21 -0.04087 19782 22 0.03874 19783 23 0.01096 19784 24 -0.04441 19785 25 0.02339 19786 26 -0.03886 19787 27 0.00514 19788 28 0.03093 19789 29 -0.05350 19790 30 -0.00629 19791 31 0.05216 19792 32 -0.08050 19793 33 0.00176 19794 34 0.07386 19795 35 0.03637 19796 36 -0.05554 19797 37 -0.01909 19798 38 -0.04203 19799 39 0.05339 19800 40 0.01094 19801 41 0.07869 19802 42 -0.03170 19803 43 0.00355 19804 44 0.00237 19805 45 0.00317 19806 46 0.00204 19807 47 -0.00124 19808 19809 global array: COMVEC1[1:4,1:1], handle: -987 19810 19811 1 19812 ----------- 19813 1 0.26604 19814 2 -0.09055 19815 3 0.82108 19816 4 -0.49685 19817 Final S-vector 19818 Leaving RASSG3 19819 NSVAR elements of output vector from RASSG3 198200 1 0.1764218455178774E-02 0.7385986346860784E-01 0.3637242190434189E-01 -0.5554032273368645E-01 19821 19822 Output vector from MV7 19823 ===================== 19824 19825 global array: COMVEC1[1:4,1:1], handle: -987 19826 19827 1 19828 ----------- 19829 1 0.26604 19830 2 -0.09055 19831 3 0.82108 19832 4 -0.49685 19833 19834 global array: LU_Q2[1:47,1:1], handle: -984 19835 19836 1 19837 ----------- 19838 1 -59.46975 19839 2 20.22162 19840 3 -183.49988 19841 4 110.83298 19842 5 0.05721 19843 6 -0.06306 19844 7 0.03705 19845 8 -0.01792 19846 9 0.01994 19847 10 -0.14534 19848 11 0.09644 19849 12 -0.01104 19850 13 -0.07952 19851 14 0.19588 19852 15 -0.09697 19853 16 -0.09946 19854 17 0.07802 19855 18 0.01496 19856 19 0.00671 19857 20 0.01187 19858 21 -0.04087 19859 22 0.03874 19860 23 0.01096 19861 24 -0.04441 19862 25 0.02339 19863 26 -0.03886 19864 27 0.00514 19865 28 0.03093 19866 29 -0.05350 19867 30 -0.00629 19868 31 0.05216 19869 32 -0.08050 19870 33 0.00176 19871 34 0.07386 19872 35 0.03637 19873 36 -0.05554 19874 37 -0.01909 19875 38 -0.04203 19876 39 0.05339 19877 40 0.01094 19878 41 0.07869 19879 42 -0.03170 19880 43 0.00355 19881 44 0.00237 19882 45 0.00317 19883 46 0.00204 19884 47 -0.00124 19885 H(QP)P CP accomplished 19886 Copy P space terms to LU_Q1 19887 19888 global array: LU_Q1[1:4,1:1], handle: -985 19889 19890 1 19891 ----------- 19892 1 -59.46975 19893 2 20.22162 19894 3 -183.49988 19895 4 110.83298 19896 19897 global array: LU_Q2[1:47,1:1], handle: -984 19898 19899 1 19900 ----------- 19901 1 -59.46975 19902 2 20.22162 19903 3 -183.49988 19904 4 110.83298 19905 5 0.05721 19906 6 -0.06306 19907 7 0.03705 19908 8 -0.01792 19909 9 0.01994 19910 10 -0.14534 19911 11 0.09644 19912 12 -0.01104 19913 13 -0.07952 19914 14 0.19588 19915 15 -0.09697 19916 16 -0.09946 19917 17 0.07802 19918 18 0.01496 19919 19 0.00671 19920 20 0.01187 19921 21 -0.04087 19922 22 0.03874 19923 23 0.01096 19924 24 -0.04441 19925 25 0.02339 19926 26 -0.03886 19927 27 0.00514 19928 28 0.03093 19929 29 -0.05350 19930 30 -0.00629 19931 31 0.05216 19932 32 -0.08050 19933 33 0.00176 19934 34 0.07386 19935 35 0.03637 19936 36 -0.05554 19937 37 -0.01909 19938 38 -0.04203 19939 39 0.05339 19940 40 0.01094 19941 41 0.07869 19942 42 -0.03170 19943 43 0.00355 19944 44 0.00237 19945 45 0.00317 19946 46 0.00204 19947 47 -0.00124 19948 HQP CP calculated 19949 Entering CSDIAGM 19950 ================= 19951 IH0_CSF, ICS = 2 2 19952 19953 global array: LU_Q3[1:47,1:1], handle: -983 19954 19955 1 19956 ----------- 19957 1 -223.89030 19958 2 -224.24023 19959 3 -223.81962 19960 4 -223.34448 19961 5 -222.88095 19962 6 -222.70623 19963 7 -222.50487 19964 8 -222.32777 19965 9 -222.52152 19966 10 -222.81007 19967 11 -222.58016 19968 12 -222.92424 19969 13 -222.48073 19970 14 -222.37795 19971 15 -222.12007 19972 16 -222.51942 19973 17 -222.02138 19974 18 -221.80467 19975 19 -221.64654 19976 20 -221.47160 19977 21 -221.31110 19978 22 -221.57071 19979 23 -221.44791 19980 24 -221.28551 19981 25 -221.08451 19982 26 -221.29299 19983 27 -221.08401 19984 28 -220.89554 19985 29 -221.06464 19986 30 -220.66658 19987 31 -220.78455 19988 32 -220.64418 19989 33 -221.34447 19990 34 -221.10319 19991 35 -221.47331 19992 36 -221.01830 19993 37 -220.82141 19994 38 -221.23723 19995 39 -220.75424 19996 40 -221.56933 19997 41 -221.14161 19998 42 -220.65936 19999 43 -221.40788 20000 44 -221.61272 20001 45 -221.38224 20002 46 -221.19639 20003 47 -220.93794 20004 20005 global array: LU_Q2[1:47,1:1], handle: -984 20006 20007 1 20008 ----------- 20009 1 0.00000 20010 2 0.00000 20011 3 0.00000 20012 4 0.00000 20013 5 0.03811 20014 6 -0.03763 20015 7 0.01974 20016 8 -0.00872 20017 9 0.01072 20018 10 -0.09246 20019 11 0.05352 20020 12 -0.00758 20021 13 -0.04183 20022 14 0.09774 20023 15 -0.04287 20024 16 -0.05340 20025 17 0.03305 20026 18 0.00581 20027 19 0.00245 20028 20 0.00408 20029 21 -0.01331 20030 22 0.01378 20031 23 0.00374 20032 24 -0.01434 20033 25 0.00709 20034 26 -0.01258 20035 27 0.00156 20036 28 0.00887 20037 29 -0.01613 20038 30 -0.00169 20039 31 0.01450 20040 32 -0.02154 20041 33 0.00058 20042 34 0.02253 20043 35 0.01250 20044 36 -0.01651 20045 37 -0.00536 20046 38 -0.01337 20047 39 0.01472 20048 40 0.00389 20049 41 0.02428 20050 42 -0.00851 20051 43 0.00119 20052 44 0.00086 20053 45 0.00106 20054 46 0.00064 20055 47 -0.00036 20056 20057 global array: LU_Q2[1:47,1:1], handle: -984 20058 20059 1 20060 ----------- 20061 1 0.00000 20062 2 0.00000 20063 3 0.00000 20064 4 0.00000 20065 5 0.03811 20066 6 -0.03763 20067 7 0.01974 20068 8 -0.00872 20069 9 0.01072 20070 10 -0.09246 20071 11 0.05352 20072 12 -0.00758 20073 13 -0.04183 20074 14 0.09774 20075 15 -0.04287 20076 16 -0.05340 20077 17 0.03305 20078 18 0.00581 20079 19 0.00245 20080 20 0.00408 20081 21 -0.01331 20082 22 0.01378 20083 23 0.00374 20084 24 -0.01434 20085 25 0.00709 20086 26 -0.01258 20087 27 0.00156 20088 28 0.00887 20089 29 -0.01613 20090 30 -0.00169 20091 31 0.01450 20092 32 -0.02154 20093 33 0.00058 20094 34 0.02253 20095 35 0.01250 20096 36 -0.01651 20097 37 -0.00536 20098 38 -0.01337 20099 39 0.01472 20100 40 0.00389 20101 41 0.02428 20102 42 -0.00851 20103 43 0.00119 20104 44 0.00086 20105 45 0.00106 20106 46 0.00064 20107 47 -0.00036 20108 Diagonal HQQ is here 20109 Shift : 224.38198761190407 20110 Apres H0M1TD 20111 (HQQ - E)**-1 HQP CP 20112 20113 Information from MV7: 20114 ====================== 20115 20116 Task is SIGMA 20117 Input vector to MV7 20118 =================== 20119 MV7TEST: IATP, IBTP = 1 2 20120 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 20121 ICSM, ISSM = 1 1 20122 KCLBT, KSLBT(a) == 75429849 75429545 20123 WORK(KCLBT): 20124 20125< 1> 4 20126 Output from Z_BLKFO_FOR_CISPACE 20127 ================================ 20128 20129 Generation of blocks and batches for: 20130 Space of state: 1 20131 Symmetry of state: 1 20132 20133 NOCSF = 1 20134 ZTEST: IATP, IBTP = 1 2 20135 Number of blocks 4 20136 Number of batches 1 20137 Number of blocks per batch: 20138 20139< 1> 4 20140 Output from Z_BLKFO_FOR_CISPACE 20141 ================================ 20142 20143 Generation of blocks and batches for: 20144 Space of state: 2 20145 Symmetry of state: 1 20146 20147 NOCSF = 1 20148 ZTEST: IATP, IBTP = 1 2 20149 Number of blocks 16 20150 Number of batches 3 20151 Number of blocks per batch: 20152 20153< 1> 8 3 5 20154 KCLBT, KSLBT(b) == 8 4 20155 WORK(KCLBT): 20156 20157< 1> 8 20158 ================= 20159 RASSG3 speaking: 20160 ================= 20161 RASSG3: NBATS = 1 20162 ITASK = SIGMA 20163 Output from SBLOCK 20164 ================== 20165 IPERTOP = 0 20166 SBLOCK : ISSPC,ICSPC 1 2 20167 LUC in SBLOCK 0 20168 I12 in SBLOCK = 2 20169 Ecore = -219.12036098376865 20170 NBLOCK = 4 20171 ITASK = SIGMA 20172 In SBLOCK after SBLOCKS, IDC = 2 20173 Information from RFTTS 20174 ======================= 20175 Input vector 20176 Batch of blocks 20177 ================= 20178 20179 Number of blocks in batch 4 20180 Iasm iatp ibtp : 1 1 1 20181 ============================ 201820 1 0.2448465945790591E-01 20183 Iasm iatp ibtp : 4 1 1 20184 ============================ 201850 1 0.1685210566744587E-02 0.3490352275573642E-01 201860 2 0.3490352275573642E-01 -0.5010777316284638E-01 20187 Information from RFTTS 20188 ======================= 20189 Output vector 20190 Batch of blocks 20191 ================= 20192 20193 Number of blocks in batch 4 20194 Iasm iatp ibtp : 1 1 1 20195 ============================ 201960 1 0.2448466E-01 20197 Iasm iatp ibtp : 4 1 1 20198 ============================ 201990 1 0.1685211E-02 202000 2 0.3490352E-01 -.5010777E-01 20201 20202 ======================= 20203 Information from SCDTTS 20204 ======================= 20205 Input vector 20206 Batch of blocks 20207 ================= 20208 20209 Number of blocks in batch 4 20210 Iasm iatp ibtp : 1 1 1 20211 ============================ 202120 1 0.2448466E-01 20213 Iasm iatp ibtp : 4 1 1 20214 ============================ 202150 1 0.1685211E-02 202160 2 0.3490352E-01 -.5010777E-01 20217 Output vector 20218 Batch of blocks 20219 ================= 20220 20221 Number of blocks in batch 4 20222 Iasm iatp ibtp : 1 1 1 20223 ============================ 202240 1 0.2448466E-01 20225 Iasm iatp ibtp : 4 1 1 20226 ============================ 202270 1 0.1685211E-02 202280 2 0.4936104E-01 -.5010777E-01 20229 Leaving SBLOCK 20230 20231 global array: LU_Q3[1:47,1:1], handle: -983 20232 20233 1 20234 ----------- 20235 1 0.02448 20236 2 0.00169 20237 3 0.04936 20238 4 -0.05011 20239 5 1.50104 20240 6 1.67576 20241 7 1.87712 20242 8 2.05421 20243 9 1.86047 20244 10 1.57192 20245 11 1.80183 20246 12 1.45775 20247 13 1.90126 20248 14 2.00404 20249 15 2.26192 20250 16 1.86257 20251 17 2.36061 20252 18 2.57732 20253 19 2.73545 20254 20 2.91039 20255 21 3.07089 20256 22 2.81128 20257 23 2.93408 20258 24 3.09648 20259 25 3.29748 20260 26 3.08900 20261 27 3.29798 20262 28 3.48645 20263 29 3.31734 20264 30 3.71541 20265 31 3.59743 20266 32 3.73781 20267 33 3.03752 20268 34 3.27880 20269 35 2.90867 20270 36 3.36369 20271 37 3.56058 20272 38 3.14476 20273 39 3.62774 20274 40 2.81265 20275 41 3.24037 20276 42 3.72262 20277 43 2.97411 20278 44 2.76927 20279 45 2.99975 20280 46 3.18560 20281 47 3.44404 20282 20283 global array: LU_Q3[1:47,1:1], handle: -983 20284 20285 1 20286 ----------- 20287 1 0.02448 20288 2 0.00169 20289 3 0.04936 20290 4 -0.05011 20291 5 1.50104 20292 6 1.67576 20293 7 1.87712 20294 8 2.05421 20295 9 1.86047 20296 10 1.57192 20297 11 1.80183 20298 12 1.45775 20299 13 1.90126 20300 14 2.00404 20301 15 2.26192 20302 16 1.86257 20303 17 2.36061 20304 18 2.57732 20305 19 2.73545 20306 20 2.91039 20307 21 3.07089 20308 22 2.81128 20309 23 2.93408 20310 24 3.09648 20311 25 3.29748 20312 26 3.08900 20313 27 3.29798 20314 28 3.48645 20315 29 3.31734 20316 30 3.71541 20317 31 3.59743 20318 32 3.73781 20319 33 3.03752 20320 34 3.27880 20321 35 2.90867 20322 36 3.36369 20323 37 3.56058 20324 38 3.14476 20325 39 3.62774 20326 40 2.81265 20327 41 3.24037 20328 42 3.72262 20329 43 2.97411 20330 44 2.76927 20331 45 2.99975 20332 46 3.18560 20333 47 3.44404 20334 20335 global array: LU_Q2[1:47,1:1], handle: -984 20336 20337 1 20338 ----------- 20339 1 0.00000 20340 2 0.00000 20341 3 0.00000 20342 4 0.00000 20343 5 0.03811 20344 6 -0.03763 20345 7 0.01974 20346 8 -0.00872 20347 9 0.01072 20348 10 -0.09246 20349 11 0.05352 20350 12 -0.00758 20351 13 -0.04183 20352 14 0.09774 20353 15 -0.04287 20354 16 -0.05340 20355 17 0.03305 20356 18 0.00581 20357 19 0.00245 20358 20 0.00408 20359 21 -0.01331 20360 22 0.01378 20361 23 0.00374 20362 24 -0.01434 20363 25 0.00709 20364 26 -0.01258 20365 27 0.00156 20366 28 0.00887 20367 29 -0.01613 20368 30 -0.00169 20369 31 0.01450 20370 32 -0.02154 20371 33 0.00058 20372 34 0.02253 20373 35 0.01250 20374 36 -0.01651 20375 37 -0.00536 20376 38 -0.01337 20377 39 0.01472 20378 40 0.00389 20379 41 0.02428 20380 42 -0.00851 20381 43 0.00119 20382 44 0.00086 20383 45 0.00106 20384 46 0.00064 20385 47 -0.00036 20386 Final S-vector 20387 Leaving RASSG3 20388 NSVAR elements of output vector from RASSG3 203890 1 0.2448465945790591E-01 0.1685210566744587E-02 0.4936103525576040E-01 -0.5010777316284638E-01 20390 20391 Output vector from MV7 20392 ===================== 20393 20394 global array: LU_Q2[1:47,1:1], handle: -984 20395 20396 1 20397 ----------- 20398 1 0.00000 20399 2 0.00000 20400 3 0.00000 20401 4 0.00000 20402 5 0.03811 20403 6 -0.03763 20404 7 0.01974 20405 8 -0.00872 20406 9 0.01072 20407 10 -0.09246 20408 11 0.05352 20409 12 -0.00758 20410 13 -0.04183 20411 14 0.09774 20412 15 -0.04287 20413 16 -0.05340 20414 17 0.03305 20415 18 0.00581 20416 19 0.00245 20417 20 0.00408 20418 21 -0.01331 20419 22 0.01378 20420 23 0.00374 20421 24 -0.01434 20422 25 0.00709 20423 26 -0.01258 20424 27 0.00156 20425 28 0.00887 20426 29 -0.01613 20427 30 -0.00169 20428 31 0.01450 20429 32 -0.02154 20430 33 0.00058 20431 34 0.02253 20432 35 0.01250 20433 36 -0.01651 20434 37 -0.00536 20435 38 -0.01337 20436 39 0.01472 20437 40 0.00389 20438 41 0.02428 20439 42 -0.00851 20440 43 0.00119 20441 44 0.00086 20442 45 0.00106 20443 46 0.00064 20444 47 -0.00036 20445 20446 global array: LU_Q3[1:47,1:1], handle: -983 20447 20448 1 20449 ----------- 20450 1 0.02448 20451 2 0.00169 20452 3 0.04936 20453 4 -0.05011 20454 5 1.50104 20455 6 1.67576 20456 7 1.87712 20457 8 2.05421 20458 9 1.86047 20459 10 1.57192 20460 11 1.80183 20461 12 1.45775 20462 13 1.90126 20463 14 2.00404 20464 15 2.26192 20465 16 1.86257 20466 17 2.36061 20467 18 2.57732 20468 19 2.73545 20469 20 2.91039 20470 21 3.07089 20471 22 2.81128 20472 23 2.93408 20473 24 3.09648 20474 25 3.29748 20475 26 3.08900 20476 27 3.29798 20477 28 3.48645 20478 29 3.31734 20479 30 3.71541 20480 31 3.59743 20481 32 3.73781 20482 33 3.03752 20483 34 3.27880 20484 35 2.90867 20485 36 3.36369 20486 37 3.56058 20487 38 3.14476 20488 39 3.62774 20489 40 2.81265 20490 41 3.24037 20491 42 3.72262 20492 43 2.97411 20493 44 2.76927 20494 45 2.99975 20495 46 3.18560 20496 47 3.44404 20497 20498 global array: COMVEC1[1:4,1:1], handle: -987 20499 20500 1 20501 ----------- 20502 1 0.26604 20503 2 -0.09055 20504 3 0.82108 20505 4 -0.49685 20506 20507 global array: COMVEC1[1:4,1:1], handle: -987 20508 20509 1 20510 ----------- 20511 1 0.26604 20512 2 -0.09055 20513 3 0.82108 20514 4 -0.49685 20515 HPQ (HQQ - E)**-1 HQP CP 20516 20517 Information from MV7: 20518 ====================== 20519 20520 Task is SIGMA 20521 Input vector to MV7 20522 =================== 20523 MV7TEST: IATP, IBTP = 1 2 20524 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 20525 ICSM, ISSM = 1 1 20526 KCLBT, KSLBT(a) == 75429849 75429545 20527 WORK(KCLBT): 20528 20529< 1> 8 20530 Output from Z_BLKFO_FOR_CISPACE 20531 ================================ 20532 20533 Generation of blocks and batches for: 20534 Space of state: 1 20535 Symmetry of state: 1 20536 20537 NOCSF = 1 20538 ZTEST: IATP, IBTP = 1 2 20539 Number of blocks 4 20540 Number of batches 1 20541 Number of blocks per batch: 20542 20543< 1> 4 20544 Output from Z_BLKFO_FOR_CISPACE 20545 ================================ 20546 20547 Generation of blocks and batches for: 20548 Space of state: 1 20549 Symmetry of state: 1 20550 20551 NOCSF = 1 20552 ZTEST: IATP, IBTP = 1 2 20553 Number of blocks 4 20554 Number of batches 1 20555 Number of blocks per batch: 20556 20557< 1> 4 20558 KCLBT, KSLBT(b) == 4 4 20559 WORK(KCLBT): 20560 20561< 1> 4 20562 ================= 20563 RASSG3 speaking: 20564 ================= 20565 RASSG3: NBATS = 1 20566 ITASK = SIGMA 20567 Output from SBLOCK 20568 ================== 20569 IPERTOP = 0 20570 SBLOCK : ISSPC,ICSPC 1 1 20571 LUC in SBLOCK 0 20572 I12 in SBLOCK = 2 20573 Ecore = -219.12036098376865 20574 NBLOCK = 4 20575 ITASK = SIGMA 20576 In SBLOCK after SBLOCKS, IDC = 2 20577 Information from RFTTS 20578 ======================= 20579 Input vector 20580 Batch of blocks 20581 ================= 20582 20583 Number of blocks in batch 4 20584 Iasm iatp ibtp : 1 1 1 20585 ============================ 205860 1 -0.5946974624731561E+02 20587 Iasm iatp ibtp : 4 1 1 20588 ============================ 205890 1 0.2022161912801039E+02 -0.1297540064387716E+03 205900 2 -0.1297540064387716E+03 0.1108329830888722E+03 20591 Information from RFTTS 20592 ======================= 20593 Output vector 20594 Batch of blocks 20595 ================= 20596 20597 Number of blocks in batch 4 20598 Iasm iatp ibtp : 1 1 1 20599 ============================ 206000 1 -.5946975E+02 20601 Iasm iatp ibtp : 4 1 1 20602 ============================ 206030 1 0.2022162E+02 206040 2 -.1297540E+03 0.1108330E+03 20605 20606 ======================= 20607 Information from SCDTTS 20608 ======================= 20609 Input vector 20610 Batch of blocks 20611 ================= 20612 20613 Number of blocks in batch 4 20614 Iasm iatp ibtp : 1 1 1 20615 ============================ 206160 1 -.5946975E+02 20617 Iasm iatp ibtp : 4 1 1 20618 ============================ 206190 1 0.2022162E+02 206200 2 -.1297540E+03 0.1108330E+03 20621 Output vector 20622 Batch of blocks 20623 ================= 20624 20625 Number of blocks in batch 4 20626 Iasm iatp ibtp : 1 1 1 20627 ============================ 206280 1 -.5946975E+02 20629 Iasm iatp ibtp : 4 1 1 20630 ============================ 206310 1 0.2022162E+02 206320 2 -.1834999E+03 0.1108330E+03 20633 Leaving SBLOCK 20634 20635 global array: LU_Q1[1:4,1:1], handle: -985 20636 20637 1 20638 ----------- 20639 1 -59.46975 20640 2 20.22162 20641 3 -183.49988 20642 4 110.83298 20643 20644 global array: LU_Q1[1:4,1:1], handle: -985 20645 20646 1 20647 ----------- 20648 1 -59.46975 20649 2 20.22162 20650 3 -183.49988 20651 4 110.83298 20652 20653 global array: COMVEC1[1:4,1:1], handle: -987 20654 20655 1 20656 ----------- 20657 1 0.26604 20658 2 -0.09055 20659 3 0.82108 20660 4 -0.49685 20661 Final S-vector 20662 Leaving RASSG3 20663 NSVAR elements of output vector from RASSG3 206640 1 -0.5946974624731561E+02 0.2022161912801039E+02 -0.1834998756779567E+03 0.1108329830888722E+03 20665 20666 Output vector from MV7 20667 ===================== 20668 20669 global array: LU_Q1[1:4,1:1], handle: -985 20670 20671 1 20672 ----------- 20673 1 -59.46975 20674 2 20.22162 20675 3 -183.49988 20676 4 110.83298 20677 20678 global array: COMVEC2[1:4,1:1], handle: -986 20679 20680 1 20681 ----------- 20682 1 -59.49423 20683 2 20.21993 20684 3 -183.54924 20685 4 110.88309 20686 Summary of allocated global arrays 20687----------------------------------- 20688 array 0 => double precision INT1(1764,1), handle: -1000 20689 (1:1764,1:1) -> 0 20690 array 1 => double precision INT1O(1764,1), handle: -999 20691 (1:1764,1:1) -> 0 20692 array 2 => double precision H1(1764,1), handle: -998 20693 (1:1764,1:1) -> 0 20694 array 3 => double precision H1INA(1764,1), handle: -997 20695 (1:1764,1:1) -> 0 20696 array 4 => double precision FI(1764,1), handle: -996 20697 (1:1764,1:1) -> 0 20698 array 5 => double precision FIO(1764,1), handle: -995 20699 (1:1764,1:1) -> 0 20700 array 6 => double precision FIZ(1764,1), handle: -994 20701 (1:1764,1:1) -> 0 20702 array 7 => double precision FI_AL(1764,1), handle: -993 20703 (1:1764,1:1) -> 0 20704 array 8 => double precision FI_BE(1764,1), handle: -992 20705 (1:1764,1:1) -> 0 20706 array 9 => double precision FIFA(1764,1), handle: -991 20707 (1:1764,1:1) -> 0 20708 array 10 => double precision FA(1764,1), handle: -990 20709 (1:1764,1:1) -> 0 20710 array 11 => double precision FOCK(1764,1), handle: -989 20711 (1:1764,1:1) -> 0 20712 array 12 => double precision TPAM(1764,1), handle: -988 20713 (1:1764,1:1) -> 0 20714 array 13 => double precision COMVEC1(4,1), handle: -987 20715 (1:4,1:1) -> 0 20716 array 14 => double precision COMVEC2(4,1), handle: -986 20717 (1:4,1:1) -> 0 20718 array 15 => double precision LU_Q1(4,1), handle: -985 20719 (1:4,1:1) -> 0 20720 array 16 => double precision LU_Q2(47,1), handle: -984 20721 (1:47,1:1) -> 0 20722 array 17 => double precision LU_Q3(47,1), handle: -983 20723 (1:47,1:1) -> 0 20724 20725 20726 20727 global array: COMVEC1[1:4,1:1], handle: -987 20728 20729 1 20730 ----------- 20731 1 0.26604 20732 2 -0.09055 20733 3 0.82108 20734 4 -0.49685 20735 20736 global array: COMVEC2[1:4,1:1], handle: -986 20737 20738 1 20739 ----------- 20740 1 -59.49423 20741 2 20.21993 20742 3 -183.54924 20743 4 110.88309 20744 HPP CP: 20745 Sigma vector from AKBKSIGMA: 20746 Leaving AKBKSIGMA 20747 *** VOGs REGROUP *** 20748 CB -987 20749 HCB -986 20750 KVEC3 75097489 20751 DeBuG!!! 20752 20753 global array: COMVEC1[1:4,1:1], handle: -987 20754 20755 1 20756 ----------- 20757 1 -0.43179 20758 2 0.87698 20759 3 0.20369 20760 4 -0.05441 20761 20762 global array: COMVEC1[1:4,1:1], handle: -987 20763 20764 1 20765 ----------- 20766 1 -0.43179 20767 2 0.87698 20768 3 0.20369 20769 4 -0.05441 20770 >>> CI-OPT Iter Root E g-norm g-red 4 1-0.224382E+03 0.429E-13 0.390E+10 20771 Energy: -224.381837092616 20772 Residual norm .429E-13 20773 Info from macroiteration 3 20774 ================================ 20775 SHIFT 224.38183709261637 20776 NVAR 4 20777 MXP1,MXP2,MXQ 0 0 0 20778 dbl_mb(KVEC3) 10.110809564005194 20779 int(KCLBT),int(KCLEBT),int_mb(KCLBLK),int(KCI1BT) 4 4 1 1 20780 int_mb(KCIBT) 1 20781 int(KSLBT),int(KSLEBT),int_mb(KSLBLK),int(KSI1BT) 4 4 1 1 20782 int_mb(ISPC) -4577601908528819098 20783 KCOMVEC1 -987 20784 KCOMVEC2 -986 20785 MINDV4 in action 20786 Convergence threshold for residual = 9.9999999999999995E-007 20787 Information from AKBKSIGMA 20788 ========================== 20789 20790 LUC, LUHC = 0 0 20791 NSDP, NSDQ = 4 43 20792 Input vector to AKBKSIGMA 20793 20794 Information from MV7: 20795 ====================== 20796 20797 Task is SIGMA 20798 Input vector to MV7 20799 =================== 20800 MV7TEST: IATP, IBTP = 1 2 20801 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 20802 ICSM, ISSM = 1 1 20803 KCLBT, KSLBT(a) == 75429849 75429545 20804 WORK(KCLBT): 20805 20806< 1> 4 20807 Output from Z_BLKFO_FOR_CISPACE 20808 ================================ 20809 20810 Generation of blocks and batches for: 20811 Space of state: 2 20812 Symmetry of state: 1 20813 20814 NOCSF = 1 20815 ZTEST: IATP, IBTP = 1 2 20816 Number of blocks 16 20817 Number of batches 3 20818 Number of blocks per batch: 20819 20820< 1> 8 3 5 20821 Output from Z_BLKFO_FOR_CISPACE 20822 ================================ 20823 20824 Generation of blocks and batches for: 20825 Space of state: 1 20826 Symmetry of state: 1 20827 20828 NOCSF = 1 20829 ZTEST: IATP, IBTP = 1 2 20830 Number of blocks 4 20831 Number of batches 1 20832 Number of blocks per batch: 20833 20834< 1> 4 20835 KCLBT, KSLBT(b) == 4 8 20836 WORK(KCLBT): 20837 20838< 1> 4 20839 ================= 20840 RASSG3 speaking: 20841 ================= 20842 RASSG3: NBATS = 3 20843 ITASK = SIGMA 20844 Output from SBLOCK 20845 ================== 20846 IPERTOP = 0 20847 SBLOCK : ISSPC,ICSPC 2 1 20848 LUC in SBLOCK 0 20849 I12 in SBLOCK = 2 20850 Ecore = -219.12036098376865 20851 NBLOCK = 8 20852 ITASK = SIGMA 20853 In SBLOCK after SBLOCKS, IDC = 2 20854 Information from RFTTS 20855 ======================= 20856 Input vector 20857 Batch of blocks 20858 ================= 20859 20860 Number of blocks in batch 8 20861 Iasm iatp ibtp : 1 1 1 20862 ============================ 208630 1 0.9687980450799078E+02 20864 Iasm iatp ibtp : 4 1 1 20865 ============================ 208660 1 -0.1967625727077847E+03 -0.3231971619474671E+02 208670 2 -0.3231971619474671E+02 0.1219225224604005E+02 20868 Iasm iatp ibtp : 1 2 1 20869 ============================ 208700 1 0.1146854317521145E-01 208710 2 0.3124693254962604E-02 208720 3 -0.1472986628331998E-01 208730 4 -0.4670311680606458E-03 208740 5 -0.4503035234204679E-01 20875 Iasm iatp ibtp : 4 2 1 20876 ============================ 208770 1 -0.1784934951676219E-01 0.6099529323088800E-01 208780 2 -0.7699971734623119E-02 0.2795321381454762E-01 208790 3 -0.1270776801386900E-01 0.5582252397845175E-01 208800 4 0.1079217163640496E-01 0.2296870300412825E-01 20881 Information from RFTTS 20882 ======================= 20883 Output vector 20884 Batch of blocks 20885 ================= 20886 20887 Number of blocks in batch 8 20888 Iasm iatp ibtp : 1 1 1 20889 ============================ 208900 1 0.9687980E+02 20891 Iasm iatp ibtp : 4 1 1 20892 ============================ 208930 1 -.1967626E+03 208940 2 -.3231972E+02 0.1219225E+02 20895 Iasm iatp ibtp : 1 2 1 20896 ============================ 208970 1 0.1146854317521145E-01 208980 2 0.3124693254962604E-02 208990 3 -0.1472986628331998E-01 209000 4 -0.4670311680606458E-03 209010 5 -0.4503035234204679E-01 20902 Iasm iatp ibtp : 4 2 1 20903 ============================ 209040 1 -0.1784934951676219E-01 0.6099529323088800E-01 209050 2 -0.7699971734623119E-02 0.2795321381454762E-01 209060 3 -0.1270776801386900E-01 0.5582252397845175E-01 209070 4 0.1079217163640496E-01 0.2296870300412825E-01 20908 20909 ======================= 20910 Information from SCDTTS 20911 ======================= 20912 Input vector 20913 Batch of blocks 20914 ================= 20915 20916 Number of blocks in batch 8 20917 Iasm iatp ibtp : 1 1 1 20918 ============================ 209190 1 0.9687980E+02 20920 Iasm iatp ibtp : 4 1 1 20921 ============================ 209220 1 -.1967626E+03 209230 2 -.3231972E+02 0.1219225E+02 20924 Iasm iatp ibtp : 1 2 1 20925 ============================ 209260 1 0.1146854317521145E-01 209270 2 0.3124693254962604E-02 209280 3 -0.1472986628331998E-01 209290 4 -0.4670311680606458E-03 209300 5 -0.4503035234204679E-01 20931 Iasm iatp ibtp : 4 2 1 20932 ============================ 209330 1 -0.1784934951676219E-01 0.6099529323088800E-01 209340 2 -0.7699971734623119E-02 0.2795321381454762E-01 209350 3 -0.1270776801386900E-01 0.5582252397845175E-01 209360 4 0.1079217163640496E-01 0.2296870300412825E-01 20937 Output vector 20938 Batch of blocks 20939 ================= 20940 20941 Number of blocks in batch 8 20942 Iasm iatp ibtp : 1 1 1 20943 ============================ 209440 1 0.9687980E+02 20945 Iasm iatp ibtp : 4 1 1 20946 ============================ 209470 1 -.1967626E+03 209480 2 -.4570698E+02 0.1219225E+02 20949 Iasm iatp ibtp : 1 2 1 20950 ============================ 209510 1 0.1621896929904544E-01 209520 2 0.4418983579423847E-02 209530 3 -0.2083117666981329E-01 209540 4 -0.6604818119223137E-03 209550 5 -0.6368253500056163E-01 20956 Iasm iatp ibtp : 4 2 1 20957 ============================ 209580 1 -0.2524279216614274E-01 0.8626037092804566E-01 209590 2 -0.1088940445699350E-01 0.3953181408844821E-01 209600 3 -0.1797149787270455E-01 0.7894497049622377E-01 209610 4 0.1526243549566214E-01 0.3248265129855783E-01 20962 Leaving SBLOCK 20963 Output from SBLOCK 20964 ================== 20965 IPERTOP = 0 20966 SBLOCK : ISSPC,ICSPC 2 1 20967 LUC in SBLOCK 0 20968 I12 in SBLOCK = 2 20969 Ecore = -219.12036098376865 20970 NBLOCK = 3 20971 ITASK = SIGMA 20972 In SBLOCK after SBLOCKS, IDC = 2 20973 Information from RFTTS 20974 ======================= 20975 Input vector 20976 Batch of blocks 20977 ================= 20978 20979 Number of blocks in batch 3 20980 Iasm iatp ibtp : 1 2 2 20981 ============================ 209820 1 -0.1649213654459348E-02 -0.2866366286629005E-01 0.2006621048248395E-01 0.1570063318991995E-01 20983 -0.1891814103513535E-01 209840 2 -0.2866366286629005E-01 0.5953420326351926E-02 0.1976948078214096E-01 0.8498771006597206E-02 20985 0.1707257423305944E-01 209860 3 0.2006621048248395E-01 0.1976948078214096E-01 -0.3503098648369287E-01 -0.1078098802193110E-01 20987 -0.6442640279320038E-02 209880 4 0.1570063318991995E-01 0.8498771006597206E-02 -0.1078098802193110E-01 -0.1779330257797602E-01 20989 0.6175762295681661E-02 209900 5 -0.1891814103513535E-01 0.1707257423305944E-01 -0.6442640279320038E-02 0.6175762295681661E-02 20991 0.9109007156325358E-02 20992 Information from RFTTS 20993 ======================= 20994 Output vector 20995 Batch of blocks 20996 ================= 20997 20998 Number of blocks in batch 3 20999 Iasm iatp ibtp : 1 2 2 21000 ============================ 210010 1 -.1649214E-02 210020 2 -.2866366E-01 0.5953420E-02 210030 3 0.2006621E-01 0.1976948E-01 -.3503099E-01 210040 4 0.1570063E-01 0.8498771E-02 -.1078099E-01 -.1779330E-01 210050 5 -.1891814E-01 0.1707257E-01 -.6442640E-02 0.6175762E-02 0.9109007E-02 21006 21007 21008 ======================= 21009 Information from SCDTTS 21010 ======================= 21011 Input vector 21012 Batch of blocks 21013 ================= 21014 21015 Number of blocks in batch 3 21016 Iasm iatp ibtp : 1 2 2 21017 ============================ 210180 1 -.1649214E-02 210190 2 -.2866366E-01 0.5953420E-02 210200 3 0.2006621E-01 0.1976948E-01 -.3503099E-01 210210 4 0.1570063E-01 0.8498771E-02 -.1078099E-01 -.1779330E-01 210220 5 -.1891814E-01 0.1707257E-01 -.6442640E-02 0.6175762E-02 0.9109007E-02 21023 21024 Output vector 21025 Batch of blocks 21026 ================= 21027 21028 Number of blocks in batch 3 21029 Iasm iatp ibtp : 1 2 2 21030 ============================ 210310 1 -.1649214E-02 210320 2 -.4053654E-01 0.5953420E-02 210330 3 0.2837791E-01 0.2795827E-01 -.3503099E-01 210340 4 0.2220405E-01 0.1201908E-01 -.1524662E-01 -.1779330E-01 210350 5 -.2675429E-01 0.2414427E-01 -.9111269E-02 0.8733847E-02 0.9109007E-02 21036 21037 Leaving SBLOCK 21038 Output from SBLOCK 21039 ================== 21040 IPERTOP = 0 21041 SBLOCK : ISSPC,ICSPC 2 1 21042 LUC in SBLOCK 0 21043 I12 in SBLOCK = 2 21044 Ecore = -219.12036098376865 21045 NBLOCK = 5 21046 ITASK = SIGMA 21047 In SBLOCK after SBLOCKS, IDC = 2 21048 Information from RFTTS 21049 ======================= 21050 Input vector 21051 Batch of blocks 21052 ================= 21053 21054 Number of blocks in batch 5 21055 Iasm iatp ibtp : 4 2 2 21056 ============================ 210570 1 0.7449352183851193E-01 0.3922353644405249E-01 -0.2448313478631452E-01 -0.7061542399306049E-02 21058 210590 2 0.3922353644405249E-01 0.3224193412948113E-01 0.1465764035757755E-01 0.6105304622153872E-02 21060 210610 3 -0.2448313478631452E-01 0.1465764035757755E-01 0.3942840783342590E-01 -0.5217656552753590E-02 21062 210630 4 -0.7061542399306049E-02 0.6105304622153872E-02 -0.5217656552753590E-02 -0.1598245539743404E-01 21064 21065 Iasm iatp ibtp : 1 3 1 21066 ============================ 210670 1 -0.4068847592221004E-02 21068 Iasm iatp ibtp : 4 3 1 21069 ============================ 210700 1 0.5564993751179179E-02 0.6189021199860109E-03 210710 2 0.2414933875481890E-02 0.7045767352778978E-04 21072 Information from RFTTS 21073 ======================= 21074 Output vector 21075 Batch of blocks 21076 ================= 21077 21078 Number of blocks in batch 5 21079 Iasm iatp ibtp : 4 2 2 21080 ============================ 210810 1 0.7449352E-01 210820 2 0.3922354E-01 0.3224193E-01 210830 3 -.2448313E-01 0.1465764E-01 0.3942841E-01 210840 4 -.7061542E-02 0.6105305E-02 -.5217657E-02 -.1598246E-01 21085 Iasm iatp ibtp : 1 3 1 21086 ============================ 210870 1 -0.4068847592221004E-02 21088 Iasm iatp ibtp : 4 3 1 21089 ============================ 210900 1 0.5564993751179179E-02 0.6189021199860109E-03 210910 2 0.2414933875481890E-02 0.7045767352778978E-04 21092 21093 ======================= 21094 Information from SCDTTS 21095 ======================= 21096 Input vector 21097 Batch of blocks 21098 ================= 21099 21100 Number of blocks in batch 5 21101 Iasm iatp ibtp : 4 2 2 21102 ============================ 211030 1 0.7449352E-01 211040 2 0.3922354E-01 0.3224193E-01 211050 3 -.2448313E-01 0.1465764E-01 0.3942841E-01 211060 4 -.7061542E-02 0.6105305E-02 -.5217657E-02 -.1598246E-01 21107 Iasm iatp ibtp : 1 3 1 21108 ============================ 211090 1 -0.4068847592221004E-02 21110 Iasm iatp ibtp : 4 3 1 21111 ============================ 211120 1 0.5564993751179179E-02 0.6189021199860109E-03 211130 2 0.2414933875481890E-02 0.7045767352778978E-04 21114 Output vector 21115 Batch of blocks 21116 ================= 21117 21118 Number of blocks in batch 5 21119 Iasm iatp ibtp : 4 2 2 21120 ============================ 211210 1 0.7449352E-01 211220 2 0.5547046E-01 0.3224193E-01 211230 3 -.3462438E-01 0.2072903E-01 0.3942841E-01 211240 4 -.9986529E-02 0.8634205E-02 -.7378881E-02 -.1598246E-01 21125 Iasm iatp ibtp : 1 3 1 21126 ============================ 211270 1 -0.5754219448148057E-02 21128 Iasm iatp ibtp : 4 3 1 21129 ============================ 211300 1 0.7870089637439121E-02 0.8752597718656773E-03 211310 2 0.3415232238940709E-02 0.9964219747625611E-04 21132 Leaving SBLOCK 21133 21134 global array: LU_Q2[1:47,1:1], handle: -984 21135 21136 1 21137 ----------- 21138 1 96.87980 21139 2 -196.76257 21140 3 -45.70698 21141 4 12.19225 21142 5 0.01622 21143 6 0.00442 21144 7 -0.02083 21145 8 -0.00066 21146 9 -0.06368 21147 10 -0.02524 21148 11 -0.01089 21149 12 -0.01797 21150 13 0.01526 21151 14 0.08626 21152 15 0.03953 21153 16 0.07894 21154 17 0.03248 21155 18 -0.00165 21156 19 -0.04054 21157 20 0.02838 21158 21 0.02220 21159 22 -0.02675 21160 23 0.00595 21161 24 0.02796 21162 25 0.01202 21163 26 0.02414 21164 27 -0.03503 21165 28 -0.01525 21166 29 -0.00911 21167 30 -0.01779 21168 31 0.00873 21169 32 0.00911 21170 33 0.07449 21171 34 0.05547 21172 35 -0.03462 21173 36 -0.00999 21174 37 0.03224 21175 38 0.02073 21176 39 0.00863 21177 40 0.03943 21178 41 -0.00738 21179 42 -0.01598 21180 43 -0.00575 21181 44 0.00787 21182 45 0.00342 21183 46 0.00088 21184 47 0.00010 21185 21186 global array: LU_Q2[1:47,1:1], handle: -984 21187 21188 1 21189 ----------- 21190 1 96.87980 21191 2 -196.76257 21192 3 -45.70698 21193 4 12.19225 21194 5 0.01622 21195 6 0.00442 21196 7 -0.02083 21197 8 -0.00066 21198 9 -0.06368 21199 10 -0.02524 21200 11 -0.01089 21201 12 -0.01797 21202 13 0.01526 21203 14 0.08626 21204 15 0.03953 21205 16 0.07894 21206 17 0.03248 21207 18 -0.00165 21208 19 -0.04054 21209 20 0.02838 21210 21 0.02220 21211 22 -0.02675 21212 23 0.00595 21213 24 0.02796 21214 25 0.01202 21215 26 0.02414 21216 27 -0.03503 21217 28 -0.01525 21218 29 -0.00911 21219 30 -0.01779 21220 31 0.00873 21221 32 0.00911 21222 33 0.07449 21223 34 0.05547 21224 35 -0.03462 21225 36 -0.00999 21226 37 0.03224 21227 38 0.02073 21228 39 0.00863 21229 40 0.03943 21230 41 -0.00738 21231 42 -0.01598 21232 43 -0.00575 21233 44 0.00787 21234 45 0.00342 21235 46 0.00088 21236 47 0.00010 21237 21238 global array: COMVEC1[1:4,1:1], handle: -987 21239 21240 1 21241 ----------- 21242 1 -0.43179 21243 2 0.87698 21244 3 0.20369 21245 4 -0.05441 21246 Final S-vector 21247 Leaving RASSG3 21248 NSVAR elements of output vector from RASSG3 212490 1 0.7449352183851193E-01 0.5547045720341439E-01 -0.3462438126421451E-01 -0.9986529032371261E-02 21250 21251 Output vector from MV7 21252 ===================== 21253 21254 global array: COMVEC1[1:4,1:1], handle: -987 21255 21256 1 21257 ----------- 21258 1 -0.43179 21259 2 0.87698 21260 3 0.20369 21261 4 -0.05441 21262 21263 global array: LU_Q2[1:47,1:1], handle: -984 21264 21265 1 21266 ----------- 21267 1 96.87980 21268 2 -196.76257 21269 3 -45.70698 21270 4 12.19225 21271 5 0.01622 21272 6 0.00442 21273 7 -0.02083 21274 8 -0.00066 21275 9 -0.06368 21276 10 -0.02524 21277 11 -0.01089 21278 12 -0.01797 21279 13 0.01526 21280 14 0.08626 21281 15 0.03953 21282 16 0.07894 21283 17 0.03248 21284 18 -0.00165 21285 19 -0.04054 21286 20 0.02838 21287 21 0.02220 21288 22 -0.02675 21289 23 0.00595 21290 24 0.02796 21291 25 0.01202 21292 26 0.02414 21293 27 -0.03503 21294 28 -0.01525 21295 29 -0.00911 21296 30 -0.01779 21297 31 0.00873 21298 32 0.00911 21299 33 0.07449 21300 34 0.05547 21301 35 -0.03462 21302 36 -0.00999 21303 37 0.03224 21304 38 0.02073 21305 39 0.00863 21306 40 0.03943 21307 41 -0.00738 21308 42 -0.01598 21309 43 -0.00575 21310 44 0.00787 21311 45 0.00342 21312 46 0.00088 21313 47 0.00010 21314 H(QP)P CP accomplished 21315 Copy P space terms to LU_Q1 21316 21317 global array: LU_Q1[1:4,1:1], handle: -985 21318 21319 1 21320 ----------- 21321 1 96.87980 21322 2 -196.76257 21323 3 -45.70698 21324 4 12.19225 21325 21326 global array: LU_Q2[1:47,1:1], handle: -984 21327 21328 1 21329 ----------- 21330 1 96.87980 21331 2 -196.76257 21332 3 -45.70698 21333 4 12.19225 21334 5 0.01622 21335 6 0.00442 21336 7 -0.02083 21337 8 -0.00066 21338 9 -0.06368 21339 10 -0.02524 21340 11 -0.01089 21341 12 -0.01797 21342 13 0.01526 21343 14 0.08626 21344 15 0.03953 21345 16 0.07894 21346 17 0.03248 21347 18 -0.00165 21348 19 -0.04054 21349 20 0.02838 21350 21 0.02220 21351 22 -0.02675 21352 23 0.00595 21353 24 0.02796 21354 25 0.01202 21355 26 0.02414 21356 27 -0.03503 21357 28 -0.01525 21358 29 -0.00911 21359 30 -0.01779 21360 31 0.00873 21361 32 0.00911 21362 33 0.07449 21363 34 0.05547 21364 35 -0.03462 21365 36 -0.00999 21366 37 0.03224 21367 38 0.02073 21368 39 0.00863 21369 40 0.03943 21370 41 -0.00738 21371 42 -0.01598 21372 43 -0.00575 21373 44 0.00787 21374 45 0.00342 21375 46 0.00088 21376 47 0.00010 21377 HQP CP calculated 21378 Entering CSDIAGM 21379 ================= 21380 IH0_CSF, ICS = 2 2 21381 21382 global array: LU_Q3[1:47,1:1], handle: -983 21383 21384 1 21385 ----------- 21386 1 -223.89030 21387 2 -224.24023 21388 3 -223.81962 21389 4 -223.34448 21390 5 -222.88095 21391 6 -222.70623 21392 7 -222.50487 21393 8 -222.32777 21394 9 -222.52152 21395 10 -222.81007 21396 11 -222.58016 21397 12 -222.92424 21398 13 -222.48073 21399 14 -222.37795 21400 15 -222.12007 21401 16 -222.51942 21402 17 -222.02138 21403 18 -221.80467 21404 19 -221.64654 21405 20 -221.47160 21406 21 -221.31110 21407 22 -221.57071 21408 23 -221.44791 21409 24 -221.28551 21410 25 -221.08451 21411 26 -221.29299 21412 27 -221.08401 21413 28 -220.89554 21414 29 -221.06464 21415 30 -220.66658 21416 31 -220.78455 21417 32 -220.64418 21418 33 -221.34447 21419 34 -221.10319 21420 35 -221.47331 21421 36 -221.01830 21422 37 -220.82141 21423 38 -221.23723 21424 39 -220.75424 21425 40 -221.56933 21426 41 -221.14161 21427 42 -220.65936 21428 43 -221.40788 21429 44 -221.61272 21430 45 -221.38224 21431 46 -221.19639 21432 47 -220.93794 21433 21434 global array: LU_Q2[1:47,1:1], handle: -984 21435 21436 1 21437 ----------- 21438 1 0.00000 21439 2 0.00000 21440 3 0.00000 21441 4 0.00000 21442 5 0.01081 21443 6 0.00264 21444 7 -0.01110 21445 8 -0.00032 21446 9 -0.03423 21447 10 -0.01606 21448 11 -0.00604 21449 12 -0.01233 21450 13 0.00803 21451 14 0.04305 21452 15 0.01748 21453 16 0.04239 21454 17 0.01376 21455 18 -0.00064 21456 19 -0.01482 21457 20 0.00975 21458 21 0.00723 21459 22 -0.00952 21460 23 0.00203 21461 24 0.00903 21462 25 0.00365 21463 26 0.00782 21464 27 -0.01062 21465 28 -0.00437 21466 29 -0.00275 21467 30 -0.00479 21468 31 0.00243 21469 32 0.00244 21470 33 0.02453 21471 34 0.01692 21472 35 -0.01190 21473 36 -0.00297 21474 37 0.00906 21475 38 0.00659 21476 39 0.00238 21477 40 0.01402 21478 41 -0.00228 21479 42 -0.00429 21480 43 -0.00193 21481 44 0.00284 21482 45 0.00114 21483 46 0.00027 21484 47 0.00003 21485 21486 global array: LU_Q2[1:47,1:1], handle: -984 21487 21488 1 21489 ----------- 21490 1 0.00000 21491 2 0.00000 21492 3 0.00000 21493 4 0.00000 21494 5 0.01081 21495 6 0.00264 21496 7 -0.01110 21497 8 -0.00032 21498 9 -0.03423 21499 10 -0.01606 21500 11 -0.00604 21501 12 -0.01233 21502 13 0.00803 21503 14 0.04305 21504 15 0.01748 21505 16 0.04239 21506 17 0.01376 21507 18 -0.00064 21508 19 -0.01482 21509 20 0.00975 21510 21 0.00723 21511 22 -0.00952 21512 23 0.00203 21513 24 0.00903 21514 25 0.00365 21515 26 0.00782 21516 27 -0.01062 21517 28 -0.00437 21518 29 -0.00275 21519 30 -0.00479 21520 31 0.00243 21521 32 0.00244 21522 33 0.02453 21523 34 0.01692 21524 35 -0.01190 21525 36 -0.00297 21526 37 0.00906 21527 38 0.00659 21528 39 0.00238 21529 40 0.01402 21530 41 -0.00228 21531 42 -0.00429 21532 43 -0.00193 21533 44 0.00284 21534 45 0.00114 21535 46 0.00027 21536 47 0.00003 21537 Diagonal HQQ is here 21538 Shift : 224.38183709261637 21539 Apres H0M1TD 21540 (HQQ - E)**-1 HQP CP 21541 21542 Information from MV7: 21543 ====================== 21544 21545 Task is SIGMA 21546 Input vector to MV7 21547 =================== 21548 MV7TEST: IATP, IBTP = 1 2 21549 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 21550 ICSM, ISSM = 1 1 21551 KCLBT, KSLBT(a) == 75429849 75429545 21552 WORK(KCLBT): 21553 21554< 1> 4 21555 Output from Z_BLKFO_FOR_CISPACE 21556 ================================ 21557 21558 Generation of blocks and batches for: 21559 Space of state: 1 21560 Symmetry of state: 1 21561 21562 NOCSF = 1 21563 ZTEST: IATP, IBTP = 1 2 21564 Number of blocks 4 21565 Number of batches 1 21566 Number of blocks per batch: 21567 21568< 1> 4 21569 Output from Z_BLKFO_FOR_CISPACE 21570 ================================ 21571 21572 Generation of blocks and batches for: 21573 Space of state: 2 21574 Symmetry of state: 1 21575 21576 NOCSF = 1 21577 ZTEST: IATP, IBTP = 1 2 21578 Number of blocks 16 21579 Number of batches 3 21580 Number of blocks per batch: 21581 21582< 1> 8 3 5 21583 KCLBT, KSLBT(b) == 8 4 21584 WORK(KCLBT): 21585 21586< 1> 8 21587 ================= 21588 RASSG3 speaking: 21589 ================= 21590 RASSG3: NBATS = 1 21591 ITASK = SIGMA 21592 Output from SBLOCK 21593 ================== 21594 IPERTOP = 0 21595 SBLOCK : ISSPC,ICSPC 1 2 21596 LUC in SBLOCK 0 21597 I12 in SBLOCK = 2 21598 Ecore = -219.12036098376865 21599 NBLOCK = 4 21600 ITASK = SIGMA 21601 In SBLOCK after SBLOCKS, IDC = 2 21602 Information from RFTTS 21603 ======================= 21604 Input vector 21605 Batch of blocks 21606 ================= 21607 21608 Number of blocks in batch 4 21609 Iasm iatp ibtp : 1 1 1 21610 ============================ 216110 1 -0.6766106811820931E-02 21612 Iasm iatp ibtp : 4 1 1 21613 ============================ 216140 1 0.1690669438935818E-01 -0.1183322408708653E-02 216150 2 -0.1183322408708653E-02 -0.1689032297793260E-01 21616 Information from RFTTS 21617 ======================= 21618 Output vector 21619 Batch of blocks 21620 ================= 21621 21622 Number of blocks in batch 4 21623 Iasm iatp ibtp : 1 1 1 21624 ============================ 216250 1 -.6766107E-02 21626 Iasm iatp ibtp : 4 1 1 21627 ============================ 216280 1 0.1690669E-01 216290 2 -.1183322E-02 -.1689032E-01 21630 21631 ======================= 21632 Information from SCDTTS 21633 ======================= 21634 Input vector 21635 Batch of blocks 21636 ================= 21637 21638 Number of blocks in batch 4 21639 Iasm iatp ibtp : 1 1 1 21640 ============================ 216410 1 -.6766107E-02 21642 Iasm iatp ibtp : 4 1 1 21643 ============================ 216440 1 0.1690669E-01 216450 2 -.1183322E-02 -.1689032E-01 21646 Output vector 21647 Batch of blocks 21648 ================= 21649 21650 Number of blocks in batch 4 21651 Iasm iatp ibtp : 1 1 1 21652 ============================ 216530 1 -.6766107E-02 21654 Iasm iatp ibtp : 4 1 1 21655 ============================ 216560 1 0.1690669E-01 216570 2 -.1673471E-02 -.1689032E-01 21658 Leaving SBLOCK 21659 21660 global array: LU_Q3[1:47,1:1], handle: -983 21661 21662 1 21663 ----------- 21664 1 -0.00677 21665 2 0.01691 21666 3 -0.00167 21667 4 -0.01689 21668 5 1.50088 21669 6 1.67561 21670 7 1.87697 21671 8 2.05406 21672 9 1.86032 21673 10 1.57177 21674 11 1.80168 21675 12 1.45759 21676 13 1.90110 21677 14 2.00389 21678 15 2.26177 21679 16 1.86242 21680 17 2.36046 21681 18 2.57717 21682 19 2.73530 21683 20 2.91024 21684 21 3.07074 21685 22 2.81113 21686 23 2.93393 21687 24 3.09633 21688 25 3.29733 21689 26 3.08885 21690 27 3.29783 21691 28 3.48630 21692 29 3.31719 21693 30 3.71526 21694 31 3.59728 21695 32 3.73766 21696 33 3.03737 21697 34 3.27865 21698 35 2.90852 21699 36 3.36354 21700 37 3.56043 21701 38 3.14461 21702 39 3.62759 21703 40 2.81250 21704 41 3.24022 21705 42 3.72247 21706 43 2.97396 21707 44 2.76912 21708 45 2.99960 21709 46 3.18545 21710 47 3.44389 21711 21712 global array: LU_Q3[1:47,1:1], handle: -983 21713 21714 1 21715 ----------- 21716 1 -0.00677 21717 2 0.01691 21718 3 -0.00167 21719 4 -0.01689 21720 5 1.50088 21721 6 1.67561 21722 7 1.87697 21723 8 2.05406 21724 9 1.86032 21725 10 1.57177 21726 11 1.80168 21727 12 1.45759 21728 13 1.90110 21729 14 2.00389 21730 15 2.26177 21731 16 1.86242 21732 17 2.36046 21733 18 2.57717 21734 19 2.73530 21735 20 2.91024 21736 21 3.07074 21737 22 2.81113 21738 23 2.93393 21739 24 3.09633 21740 25 3.29733 21741 26 3.08885 21742 27 3.29783 21743 28 3.48630 21744 29 3.31719 21745 30 3.71526 21746 31 3.59728 21747 32 3.73766 21748 33 3.03737 21749 34 3.27865 21750 35 2.90852 21751 36 3.36354 21752 37 3.56043 21753 38 3.14461 21754 39 3.62759 21755 40 2.81250 21756 41 3.24022 21757 42 3.72247 21758 43 2.97396 21759 44 2.76912 21760 45 2.99960 21761 46 3.18545 21762 47 3.44389 21763 21764 global array: LU_Q2[1:47,1:1], handle: -984 21765 21766 1 21767 ----------- 21768 1 0.00000 21769 2 0.00000 21770 3 0.00000 21771 4 0.00000 21772 5 0.01081 21773 6 0.00264 21774 7 -0.01110 21775 8 -0.00032 21776 9 -0.03423 21777 10 -0.01606 21778 11 -0.00604 21779 12 -0.01233 21780 13 0.00803 21781 14 0.04305 21782 15 0.01748 21783 16 0.04239 21784 17 0.01376 21785 18 -0.00064 21786 19 -0.01482 21787 20 0.00975 21788 21 0.00723 21789 22 -0.00952 21790 23 0.00203 21791 24 0.00903 21792 25 0.00365 21793 26 0.00782 21794 27 -0.01062 21795 28 -0.00437 21796 29 -0.00275 21797 30 -0.00479 21798 31 0.00243 21799 32 0.00244 21800 33 0.02453 21801 34 0.01692 21802 35 -0.01190 21803 36 -0.00297 21804 37 0.00906 21805 38 0.00659 21806 39 0.00238 21807 40 0.01402 21808 41 -0.00228 21809 42 -0.00429 21810 43 -0.00193 21811 44 0.00284 21812 45 0.00114 21813 46 0.00027 21814 47 0.00003 21815 Final S-vector 21816 Leaving RASSG3 21817 NSVAR elements of output vector from RASSG3 218180 1 -0.6766106811820931E-02 0.1690669438935818E-01 -0.1673470599055775E-02 -0.1689032297793260E-01 21819 21820 Output vector from MV7 21821 ===================== 21822 21823 global array: LU_Q2[1:47,1:1], handle: -984 21824 21825 1 21826 ----------- 21827 1 0.00000 21828 2 0.00000 21829 3 0.00000 21830 4 0.00000 21831 5 0.01081 21832 6 0.00264 21833 7 -0.01110 21834 8 -0.00032 21835 9 -0.03423 21836 10 -0.01606 21837 11 -0.00604 21838 12 -0.01233 21839 13 0.00803 21840 14 0.04305 21841 15 0.01748 21842 16 0.04239 21843 17 0.01376 21844 18 -0.00064 21845 19 -0.01482 21846 20 0.00975 21847 21 0.00723 21848 22 -0.00952 21849 23 0.00203 21850 24 0.00903 21851 25 0.00365 21852 26 0.00782 21853 27 -0.01062 21854 28 -0.00437 21855 29 -0.00275 21856 30 -0.00479 21857 31 0.00243 21858 32 0.00244 21859 33 0.02453 21860 34 0.01692 21861 35 -0.01190 21862 36 -0.00297 21863 37 0.00906 21864 38 0.00659 21865 39 0.00238 21866 40 0.01402 21867 41 -0.00228 21868 42 -0.00429 21869 43 -0.00193 21870 44 0.00284 21871 45 0.00114 21872 46 0.00027 21873 47 0.00003 21874 21875 global array: LU_Q3[1:47,1:1], handle: -983 21876 21877 1 21878 ----------- 21879 1 -0.00677 21880 2 0.01691 21881 3 -0.00167 21882 4 -0.01689 21883 5 1.50088 21884 6 1.67561 21885 7 1.87697 21886 8 2.05406 21887 9 1.86032 21888 10 1.57177 21889 11 1.80168 21890 12 1.45759 21891 13 1.90110 21892 14 2.00389 21893 15 2.26177 21894 16 1.86242 21895 17 2.36046 21896 18 2.57717 21897 19 2.73530 21898 20 2.91024 21899 21 3.07074 21900 22 2.81113 21901 23 2.93393 21902 24 3.09633 21903 25 3.29733 21904 26 3.08885 21905 27 3.29783 21906 28 3.48630 21907 29 3.31719 21908 30 3.71526 21909 31 3.59728 21910 32 3.73766 21911 33 3.03737 21912 34 3.27865 21913 35 2.90852 21914 36 3.36354 21915 37 3.56043 21916 38 3.14461 21917 39 3.62759 21918 40 2.81250 21919 41 3.24022 21920 42 3.72247 21921 43 2.97396 21922 44 2.76912 21923 45 2.99960 21924 46 3.18545 21925 47 3.44389 21926 21927 global array: COMVEC1[1:4,1:1], handle: -987 21928 21929 1 21930 ----------- 21931 1 -0.43179 21932 2 0.87698 21933 3 0.20369 21934 4 -0.05441 21935 21936 global array: COMVEC1[1:4,1:1], handle: -987 21937 21938 1 21939 ----------- 21940 1 -0.43179 21941 2 0.87698 21942 3 0.20369 21943 4 -0.05441 21944 HPQ (HQQ - E)**-1 HQP CP 21945 21946 Information from MV7: 21947 ====================== 21948 21949 Task is SIGMA 21950 Input vector to MV7 21951 =================== 21952 MV7TEST: IATP, IBTP = 1 2 21953 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 21954 ICSM, ISSM = 1 1 21955 KCLBT, KSLBT(a) == 75429849 75429545 21956 WORK(KCLBT): 21957 21958< 1> 8 21959 Output from Z_BLKFO_FOR_CISPACE 21960 ================================ 21961 21962 Generation of blocks and batches for: 21963 Space of state: 1 21964 Symmetry of state: 1 21965 21966 NOCSF = 1 21967 ZTEST: IATP, IBTP = 1 2 21968 Number of blocks 4 21969 Number of batches 1 21970 Number of blocks per batch: 21971 21972< 1> 4 21973 Output from Z_BLKFO_FOR_CISPACE 21974 ================================ 21975 21976 Generation of blocks and batches for: 21977 Space of state: 1 21978 Symmetry of state: 1 21979 21980 NOCSF = 1 21981 ZTEST: IATP, IBTP = 1 2 21982 Number of blocks 4 21983 Number of batches 1 21984 Number of blocks per batch: 21985 21986< 1> 4 21987 KCLBT, KSLBT(b) == 4 4 21988 WORK(KCLBT): 21989 21990< 1> 4 21991 ================= 21992 RASSG3 speaking: 21993 ================= 21994 RASSG3: NBATS = 1 21995 ITASK = SIGMA 21996 Output from SBLOCK 21997 ================== 21998 IPERTOP = 0 21999 SBLOCK : ISSPC,ICSPC 1 1 22000 LUC in SBLOCK 0 22001 I12 in SBLOCK = 2 22002 Ecore = -219.12036098376865 22003 NBLOCK = 4 22004 ITASK = SIGMA 22005 In SBLOCK after SBLOCKS, IDC = 2 22006 Information from RFTTS 22007 ======================= 22008 Input vector 22009 Batch of blocks 22010 ================= 22011 22012 Number of blocks in batch 4 22013 Iasm iatp ibtp : 1 1 1 22014 ============================ 220150 1 0.9687980450799078E+02 22016 Iasm iatp ibtp : 4 1 1 22017 ============================ 220180 1 -0.1967625727077847E+03 -0.3231971619474671E+02 220190 2 -0.3231971619474671E+02 0.1219225224604005E+02 22020 Information from RFTTS 22021 ======================= 22022 Output vector 22023 Batch of blocks 22024 ================= 22025 22026 Number of blocks in batch 4 22027 Iasm iatp ibtp : 1 1 1 22028 ============================ 220290 1 0.9687980E+02 22030 Iasm iatp ibtp : 4 1 1 22031 ============================ 220320 1 -.1967626E+03 220330 2 -.3231972E+02 0.1219225E+02 22034 22035 ======================= 22036 Information from SCDTTS 22037 ======================= 22038 Input vector 22039 Batch of blocks 22040 ================= 22041 22042 Number of blocks in batch 4 22043 Iasm iatp ibtp : 1 1 1 22044 ============================ 220450 1 0.9687980E+02 22046 Iasm iatp ibtp : 4 1 1 22047 ============================ 220480 1 -.1967626E+03 220490 2 -.3231972E+02 0.1219225E+02 22050 Output vector 22051 Batch of blocks 22052 ================= 22053 22054 Number of blocks in batch 4 22055 Iasm iatp ibtp : 1 1 1 22056 ============================ 220570 1 0.9687980E+02 22058 Iasm iatp ibtp : 4 1 1 22059 ============================ 220600 1 -.1967626E+03 220610 2 -.4570698E+02 0.1219225E+02 22062 Leaving SBLOCK 22063 22064 global array: LU_Q1[1:4,1:1], handle: -985 22065 22066 1 22067 ----------- 22068 1 96.87980 22069 2 -196.76257 22070 3 -45.70698 22071 4 12.19225 22072 22073 global array: LU_Q1[1:4,1:1], handle: -985 22074 22075 1 22076 ----------- 22077 1 96.87980 22078 2 -196.76257 22079 3 -45.70698 22080 4 12.19225 22081 22082 global array: COMVEC1[1:4,1:1], handle: -987 22083 22084 1 22085 ----------- 22086 1 -0.43179 22087 2 0.87698 22088 3 0.20369 22089 4 -0.05441 22090 Final S-vector 22091 Leaving RASSG3 22092 NSVAR elements of output vector from RASSG3 220930 1 0.9687980450799078E+02 -0.1967625727077847E+03 -0.4570698097466016E+02 0.1219225224604005E+02 22094 22095 Output vector from MV7 22096 ===================== 22097 22098 global array: LU_Q1[1:4,1:1], handle: -985 22099 22100 1 22101 ----------- 22102 1 96.87980 22103 2 -196.76257 22104 3 -45.70698 22105 4 12.19225 22106 22107 global array: COMVEC2[1:4,1:1], handle: -986 22108 22109 1 22110 ----------- 22111 1 96.88657 22112 2 -196.77948 22113 3 -45.70531 22114 4 12.20914 22115 Summary of allocated global arrays 22116----------------------------------- 22117 array 0 => double precision INT1(1764,1), handle: -1000 22118 (1:1764,1:1) -> 0 22119 array 1 => double precision INT1O(1764,1), handle: -999 22120 (1:1764,1:1) -> 0 22121 array 2 => double precision H1(1764,1), handle: -998 22122 (1:1764,1:1) -> 0 22123 array 3 => double precision H1INA(1764,1), handle: -997 22124 (1:1764,1:1) -> 0 22125 array 4 => double precision FI(1764,1), handle: -996 22126 (1:1764,1:1) -> 0 22127 array 5 => double precision FIO(1764,1), handle: -995 22128 (1:1764,1:1) -> 0 22129 array 6 => double precision FIZ(1764,1), handle: -994 22130 (1:1764,1:1) -> 0 22131 array 7 => double precision FI_AL(1764,1), handle: -993 22132 (1:1764,1:1) -> 0 22133 array 8 => double precision FI_BE(1764,1), handle: -992 22134 (1:1764,1:1) -> 0 22135 array 9 => double precision FIFA(1764,1), handle: -991 22136 (1:1764,1:1) -> 0 22137 array 10 => double precision FA(1764,1), handle: -990 22138 (1:1764,1:1) -> 0 22139 array 11 => double precision FOCK(1764,1), handle: -989 22140 (1:1764,1:1) -> 0 22141 array 12 => double precision TPAM(1764,1), handle: -988 22142 (1:1764,1:1) -> 0 22143 array 13 => double precision COMVEC1(4,1), handle: -987 22144 (1:4,1:1) -> 0 22145 array 14 => double precision COMVEC2(4,1), handle: -986 22146 (1:4,1:1) -> 0 22147 array 15 => double precision LU_Q1(4,1), handle: -985 22148 (1:4,1:1) -> 0 22149 array 16 => double precision LU_Q2(47,1), handle: -984 22150 (1:47,1:1) -> 0 22151 array 17 => double precision LU_Q3(47,1), handle: -983 22152 (1:47,1:1) -> 0 22153 22154 22155 22156 global array: COMVEC1[1:4,1:1], handle: -987 22157 22158 1 22159 ----------- 22160 1 -0.43179 22161 2 0.87698 22162 3 0.20369 22163 4 -0.05441 22164 22165 global array: COMVEC2[1:4,1:1], handle: -986 22166 22167 1 22168 ----------- 22169 1 96.88657 22170 2 -196.77948 22171 3 -45.70531 22172 4 12.20914 22173 HPP CP: 22174 Sigma vector from AKBKSIGMA: 22175 Leaving AKBKSIGMA 22176 *** VOGs REGROUP *** 22177 CB -987 22178 HCB -986 22179 KVEC3 75097489 22180 DeBuG!!! 22181 22182 global array: COMVEC1[1:4,1:1], handle: -987 22183 22184 1 22185 ----------- 22186 1 -0.28098 22187 2 -0.21451 22188 3 0.53324 22189 4 0.76856 22190 22191 global array: COMVEC1[1:4,1:1], handle: -987 22192 22193 1 22194 ----------- 22195 1 -0.28098 22196 2 -0.21451 22197 3 0.53324 22198 4 0.76856 22199 Information from AKBKSIGMA 22200 ========================== 22201 22202 LUC, LUHC = 0 0 22203 NSDP, NSDQ = 4 43 22204 Input vector to AKBKSIGMA 22205 22206 Information from MV7: 22207 ====================== 22208 22209 Task is SIGMA 22210 Input vector to MV7 22211 =================== 22212 MV7TEST: IATP, IBTP = 1 2 22213 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 22214 ICSM, ISSM = 1 1 22215 KCLBT, KSLBT(a) == 75429849 75429545 22216 WORK(KCLBT): 22217 22218< 1> 4 22219 Output from Z_BLKFO_FOR_CISPACE 22220 ================================ 22221 22222 Generation of blocks and batches for: 22223 Space of state: 2 22224 Symmetry of state: 1 22225 22226 NOCSF = 1 22227 ZTEST: IATP, IBTP = 1 2 22228 Number of blocks 16 22229 Number of batches 3 22230 Number of blocks per batch: 22231 22232< 1> 8 3 5 22233 Output from Z_BLKFO_FOR_CISPACE 22234 ================================ 22235 22236 Generation of blocks and batches for: 22237 Space of state: 1 22238 Symmetry of state: 1 22239 22240 NOCSF = 1 22241 ZTEST: IATP, IBTP = 1 2 22242 Number of blocks 4 22243 Number of batches 1 22244 Number of blocks per batch: 22245 22246< 1> 4 22247 KCLBT, KSLBT(b) == 4 8 22248 WORK(KCLBT): 22249 22250< 1> 4 22251 ================= 22252 RASSG3 speaking: 22253 ================= 22254 RASSG3: NBATS = 3 22255 ITASK = SIGMA 22256 Output from SBLOCK 22257 ================== 22258 IPERTOP = 0 22259 SBLOCK : ISSPC,ICSPC 2 1 22260 LUC in SBLOCK 0 22261 I12 in SBLOCK = 2 22262 Ecore = -219.12036098376865 22263 NBLOCK = 8 22264 ITASK = SIGMA 22265 In SBLOCK after SBLOCKS, IDC = 2 22266 Information from RFTTS 22267 ======================= 22268 Input vector 22269 Batch of blocks 22270 ================= 22271 22272 Number of blocks in batch 8 22273 Iasm iatp ibtp : 1 1 1 22274 ============================ 222750 1 0.6306418923566807E+02 22276 Iasm iatp ibtp : 4 1 1 22277 ============================ 222780 1 0.4811821037873948E+02 -0.8446910706621587E+02 222790 2 -0.8446910706621587E+02 -0.1718165102473359E+03 22280 Iasm iatp ibtp : 1 2 1 22281 ============================ 222820 1 -0.2451896184002311E-01 222830 2 0.2844926554402122E-01 222840 3 0.3377320609401413E-01 222850 4 -0.3983633655684240E-01 222860 5 0.8185989870016622E-01 22287 Iasm iatp ibtp : 4 2 1 22288 ============================ 222890 1 0.2248445902681801E-01 -0.1292501981120943E+00 222900 2 0.5919780468633901E-01 0.4013825670043706E-01 222910 3 0.4818973934378359E-01 -0.4809151218560673E-01 222920 4 0.3376838651455949E-01 -0.3408969165500166E-01 22293 Information from RFTTS 22294 ======================= 22295 Output vector 22296 Batch of blocks 22297 ================= 22298 22299 Number of blocks in batch 8 22300 Iasm iatp ibtp : 1 1 1 22301 ============================ 223020 1 0.6306419E+02 22303 Iasm iatp ibtp : 4 1 1 22304 ============================ 223050 1 0.4811821E+02 223060 2 -.8446911E+02 -.1718165E+03 22307 Iasm iatp ibtp : 1 2 1 22308 ============================ 223090 1 -0.2451896184002311E-01 223100 2 0.2844926554402122E-01 223110 3 0.3377320609401413E-01 223120 4 -0.3983633655684240E-01 223130 5 0.8185989870016622E-01 22314 Iasm iatp ibtp : 4 2 1 22315 ============================ 223160 1 0.2248445902681801E-01 -0.1292501981120943E+00 223170 2 0.5919780468633901E-01 0.4013825670043706E-01 223180 3 0.4818973934378359E-01 -0.4809151218560673E-01 223190 4 0.3376838651455949E-01 -0.3408969165500166E-01 22320 22321 ======================= 22322 Information from SCDTTS 22323 ======================= 22324 Input vector 22325 Batch of blocks 22326 ================= 22327 22328 Number of blocks in batch 8 22329 Iasm iatp ibtp : 1 1 1 22330 ============================ 223310 1 0.6306419E+02 22332 Iasm iatp ibtp : 4 1 1 22333 ============================ 223340 1 0.4811821E+02 223350 2 -.8446911E+02 -.1718165E+03 22336 Iasm iatp ibtp : 1 2 1 22337 ============================ 223380 1 -0.2451896184002311E-01 223390 2 0.2844926554402122E-01 223400 3 0.3377320609401413E-01 223410 4 -0.3983633655684240E-01 223420 5 0.8185989870016622E-01 22343 Iasm iatp ibtp : 4 2 1 22344 ============================ 223450 1 0.2248445902681801E-01 -0.1292501981120943E+00 223460 2 0.5919780468633901E-01 0.4013825670043706E-01 223470 3 0.4818973934378359E-01 -0.4809151218560673E-01 223480 4 0.3376838651455949E-01 -0.3408969165500166E-01 22349 Output vector 22350 Batch of blocks 22351 ================= 22352 22353 Number of blocks in batch 8 22354 Iasm iatp ibtp : 1 1 1 22355 ============================ 223560 1 0.6306419E+02 22357 Iasm iatp ibtp : 4 1 1 22358 ============================ 223590 1 0.4811821E+02 223600 2 -.1194574E+03 -.1718165E+03 22361 Iasm iatp ibtp : 1 2 1 22362 ============================ 223630 1 -0.3467504836946906E-01 223640 2 0.4023333717190841E-01 223650 3 0.4776252610297645E-01 223660 4 -0.5633708743394564E-01 223670 5 0.1157673789562628E+00 22368 Iasm iatp ibtp : 4 2 1 22369 ============================ 223700 1 0.3179782689834819E-01 -0.1827873831095332E+00 223710 2 0.8371833825013421E-01 0.5676406699577085E-01 223720 3 0.6815058294720309E-01 -0.6801166876791601E-01 223730 4 0.4775571018834676E-01 -0.4821010427562027E-01 22374 Leaving SBLOCK 22375 Output from SBLOCK 22376 ================== 22377 IPERTOP = 0 22378 SBLOCK : ISSPC,ICSPC 2 1 22379 LUC in SBLOCK 0 22380 I12 in SBLOCK = 2 22381 Ecore = -219.12036098376865 22382 NBLOCK = 3 22383 ITASK = SIGMA 22384 In SBLOCK after SBLOCKS, IDC = 2 22385 Information from RFTTS 22386 ======================= 22387 Input vector 22388 Batch of blocks 22389 ================= 22390 22391 Number of blocks in batch 3 22392 Iasm iatp ibtp : 1 2 2 22393 ============================ 223940 1 -0.2542400742487825E-01 0.3897671184219905E-02 0.2184454014176236E-01 0.2079779921767180E-02 22395 0.2224319335478542E-01 223960 2 0.3897671184219905E-02 -0.2167087407940430E-01 0.4727490597967402E-02 0.1474818016567994E-01 22397 -0.2198311514962572E-01 223980 3 0.2184454014176236E-01 0.4727490597967402E-02 0.2137536031981788E-02 -0.3010465910451186E-01 22399 0.2205813340935961E-01 224000 4 0.2079779921767180E-02 0.1474818016567994E-01 -0.3010465910451186E-01 0.1457723519141321E-01 22401 -0.2317959864500219E-01 224020 5 0.2224319335478542E-01 -0.2198311514962572E-01 0.2205813340935961E-01 -0.2317959864500219E-01 22403 0.1745053595942573E-01 22404 Information from RFTTS 22405 ======================= 22406 Output vector 22407 Batch of blocks 22408 ================= 22409 22410 Number of blocks in batch 3 22411 Iasm iatp ibtp : 1 2 2 22412 ============================ 224130 1 -.2542401E-01 224140 2 0.3897671E-02 -.2167087E-01 224150 3 0.2184454E-01 0.4727491E-02 0.2137536E-02 224160 4 0.2079780E-02 0.1474818E-01 -.3010466E-01 0.1457724E-01 224170 5 0.2224319E-01 -.2198312E-01 0.2205813E-01 -.2317960E-01 0.1745054E-01 22418 22419 22420 ======================= 22421 Information from SCDTTS 22422 ======================= 22423 Input vector 22424 Batch of blocks 22425 ================= 22426 22427 Number of blocks in batch 3 22428 Iasm iatp ibtp : 1 2 2 22429 ============================ 224300 1 -.2542401E-01 224310 2 0.3897671E-02 -.2167087E-01 224320 3 0.2184454E-01 0.4727491E-02 0.2137536E-02 224330 4 0.2079780E-02 0.1474818E-01 -.3010466E-01 0.1457724E-01 224340 5 0.2224319E-01 -.2198312E-01 0.2205813E-01 -.2317960E-01 0.1745054E-01 22435 22436 Output vector 22437 Batch of blocks 22438 ================= 22439 22440 Number of blocks in batch 3 22441 Iasm iatp ibtp : 1 2 2 22442 ============================ 224430 1 -.2542401E-01 224440 2 0.5512139E-02 -.2167087E-01 224450 3 0.3089284E-01 0.6685681E-02 0.2137536E-02 224460 4 0.2941253E-02 0.2085708E-01 -.4257442E-01 0.1457724E-01 224470 5 0.3145663E-01 -.3108882E-01 0.3119491E-01 -.3278090E-01 0.1745054E-01 22448 22449 Leaving SBLOCK 22450 Output from SBLOCK 22451 ================== 22452 IPERTOP = 0 22453 SBLOCK : ISSPC,ICSPC 2 1 22454 LUC in SBLOCK 0 22455 I12 in SBLOCK = 2 22456 Ecore = -219.12036098376865 22457 NBLOCK = 5 22458 ITASK = SIGMA 22459 In SBLOCK after SBLOCKS, IDC = 2 22460 Information from RFTTS 22461 ======================= 22462 Input vector 22463 Batch of blocks 22464 ================= 22465 22466 Number of blocks in batch 5 22467 Iasm iatp ibtp : 4 2 2 22468 ============================ 224690 1 0.6202433750356129E-01 0.3825581812039966E-01 0.2204605005954178E-01 0.1699456466014789E-01 22470 224710 2 0.3825581812039966E-01 0.3888590594562955E-01 -0.2311494823022612E-01 -0.2717018264517294E-01 22472 224730 3 0.2204605005954178E-01 -0.2311494823022612E-01 -0.3584613793335899E-01 0.1879797026899022E-01 22474 224750 4 0.1699456466014789E-01 -0.2717018264517294E-01 0.1879797026899022E-01 0.5257388923680833E-01 22476 22477 Iasm iatp ibtp : 1 3 1 22478 ============================ 224790 1 -0.2647710676200222E-02 22480 Iasm iatp ibtp : 4 3 1 22481 ============================ 224820 1 0.1971432952436406E-03 0.5063568749211711E-02 224830 2 0.1131833080600402E-02 0.3990584000170755E-02 22484 Information from RFTTS 22485 ======================= 22486 Output vector 22487 Batch of blocks 22488 ================= 22489 22490 Number of blocks in batch 5 22491 Iasm iatp ibtp : 4 2 2 22492 ============================ 224930 1 0.6202434E-01 224940 2 0.3825582E-01 0.3888591E-01 224950 3 0.2204605E-01 -.2311495E-01 -.3584614E-01 224960 4 0.1699456E-01 -.2717018E-01 0.1879797E-01 0.5257389E-01 22497 Iasm iatp ibtp : 1 3 1 22498 ============================ 224990 1 -0.2647710676200222E-02 22500 Iasm iatp ibtp : 4 3 1 22501 ============================ 225020 1 0.1971432952436406E-03 0.5063568749211711E-02 225030 2 0.1131833080600402E-02 0.3990584000170755E-02 22504 22505 ======================= 22506 Information from SCDTTS 22507 ======================= 22508 Input vector 22509 Batch of blocks 22510 ================= 22511 22512 Number of blocks in batch 5 22513 Iasm iatp ibtp : 4 2 2 22514 ============================ 225150 1 0.6202434E-01 225160 2 0.3825582E-01 0.3888591E-01 225170 3 0.2204605E-01 -.2311495E-01 -.3584614E-01 225180 4 0.1699456E-01 -.2717018E-01 0.1879797E-01 0.5257389E-01 22519 Iasm iatp ibtp : 1 3 1 22520 ============================ 225210 1 -0.2647710676200222E-02 22522 Iasm iatp ibtp : 4 3 1 22523 ============================ 225240 1 0.1971432952436406E-03 0.5063568749211711E-02 225250 2 0.1131833080600402E-02 0.3990584000170755E-02 22526 Output vector 22527 Batch of blocks 22528 ================= 22529 22530 Number of blocks in batch 5 22531 Iasm iatp ibtp : 4 2 2 22532 ============================ 225330 1 0.6202434E-01 225340 2 0.5410190E-01 0.3888591E-01 225350 3 0.3117782E-01 -.3268947E-01 -.3584614E-01 225360 4 0.2403394E-01 -.3842444E-01 0.2658434E-01 0.5257389E-01 22537 Iasm iatp ibtp : 1 3 1 22538 ============================ 225390 1 -0.3744428347522393E-02 22540 Iasm iatp ibtp : 4 3 1 22541 ============================ 225420 1 0.2788027218644798E-03 0.7160967599143772E-02 225430 2 0.1600653692927609E-02 0.5643538014830560E-02 22544 Leaving SBLOCK 22545 22546 global array: LU_Q2[1:47,1:1], handle: -984 22547 22548 1 22549 ----------- 22550 1 63.06419 22551 2 48.11821 22552 3 -119.45736 22553 4 -171.81651 22554 5 -0.03468 22555 6 0.04023 22556 7 0.04776 22557 8 -0.05634 22558 9 0.11577 22559 10 0.03180 22560 11 0.08372 22561 12 0.06815 22562 13 0.04776 22563 14 -0.18279 22564 15 0.05676 22565 16 -0.06801 22566 17 -0.04821 22567 18 -0.02542 22568 19 0.00551 22569 20 0.03089 22570 21 0.00294 22571 22 0.03146 22572 23 -0.02167 22573 24 0.00669 22574 25 0.02086 22575 26 -0.03109 22576 27 0.00214 22577 28 -0.04257 22578 29 0.03119 22579 30 0.01458 22580 31 -0.03278 22581 32 0.01745 22582 33 0.06202 22583 34 0.05410 22584 35 0.03118 22585 36 0.02403 22586 37 0.03889 22587 38 -0.03269 22588 39 -0.03842 22589 40 -0.03585 22590 41 0.02658 22591 42 0.05257 22592 43 -0.00374 22593 44 0.00028 22594 45 0.00160 22595 46 0.00716 22596 47 0.00564 22597 22598 global array: LU_Q2[1:47,1:1], handle: -984 22599 22600 1 22601 ----------- 22602 1 63.06419 22603 2 48.11821 22604 3 -119.45736 22605 4 -171.81651 22606 5 -0.03468 22607 6 0.04023 22608 7 0.04776 22609 8 -0.05634 22610 9 0.11577 22611 10 0.03180 22612 11 0.08372 22613 12 0.06815 22614 13 0.04776 22615 14 -0.18279 22616 15 0.05676 22617 16 -0.06801 22618 17 -0.04821 22619 18 -0.02542 22620 19 0.00551 22621 20 0.03089 22622 21 0.00294 22623 22 0.03146 22624 23 -0.02167 22625 24 0.00669 22626 25 0.02086 22627 26 -0.03109 22628 27 0.00214 22629 28 -0.04257 22630 29 0.03119 22631 30 0.01458 22632 31 -0.03278 22633 32 0.01745 22634 33 0.06202 22635 34 0.05410 22636 35 0.03118 22637 36 0.02403 22638 37 0.03889 22639 38 -0.03269 22640 39 -0.03842 22641 40 -0.03585 22642 41 0.02658 22643 42 0.05257 22644 43 -0.00374 22645 44 0.00028 22646 45 0.00160 22647 46 0.00716 22648 47 0.00564 22649 22650 global array: COMVEC1[1:4,1:1], handle: -987 22651 22652 1 22653 ----------- 22654 1 -0.28098 22655 2 -0.21451 22656 3 0.53324 22657 4 0.76856 22658 Final S-vector 22659 Leaving RASSG3 22660 NSVAR elements of output vector from RASSG3 226610 1 0.6202433750356129E-01 0.5410189682554761E-01 0.3117782299096017E-01 0.2403394382900766E-01 22662 22663 Output vector from MV7 22664 ===================== 22665 22666 global array: COMVEC1[1:4,1:1], handle: -987 22667 22668 1 22669 ----------- 22670 1 -0.28098 22671 2 -0.21451 22672 3 0.53324 22673 4 0.76856 22674 22675 global array: LU_Q2[1:47,1:1], handle: -984 22676 22677 1 22678 ----------- 22679 1 63.06419 22680 2 48.11821 22681 3 -119.45736 22682 4 -171.81651 22683 5 -0.03468 22684 6 0.04023 22685 7 0.04776 22686 8 -0.05634 22687 9 0.11577 22688 10 0.03180 22689 11 0.08372 22690 12 0.06815 22691 13 0.04776 22692 14 -0.18279 22693 15 0.05676 22694 16 -0.06801 22695 17 -0.04821 22696 18 -0.02542 22697 19 0.00551 22698 20 0.03089 22699 21 0.00294 22700 22 0.03146 22701 23 -0.02167 22702 24 0.00669 22703 25 0.02086 22704 26 -0.03109 22705 27 0.00214 22706 28 -0.04257 22707 29 0.03119 22708 30 0.01458 22709 31 -0.03278 22710 32 0.01745 22711 33 0.06202 22712 34 0.05410 22713 35 0.03118 22714 36 0.02403 22715 37 0.03889 22716 38 -0.03269 22717 39 -0.03842 22718 40 -0.03585 22719 41 0.02658 22720 42 0.05257 22721 43 -0.00374 22722 44 0.00028 22723 45 0.00160 22724 46 0.00716 22725 47 0.00564 22726 H(QP)P CP accomplished 22727 Copy P space terms to LU_Q1 22728 22729 global array: LU_Q1[1:4,1:1], handle: -985 22730 22731 1 22732 ----------- 22733 1 63.06419 22734 2 48.11821 22735 3 -119.45736 22736 4 -171.81651 22737 22738 global array: LU_Q2[1:47,1:1], handle: -984 22739 22740 1 22741 ----------- 22742 1 63.06419 22743 2 48.11821 22744 3 -119.45736 22745 4 -171.81651 22746 5 -0.03468 22747 6 0.04023 22748 7 0.04776 22749 8 -0.05634 22750 9 0.11577 22751 10 0.03180 22752 11 0.08372 22753 12 0.06815 22754 13 0.04776 22755 14 -0.18279 22756 15 0.05676 22757 16 -0.06801 22758 17 -0.04821 22759 18 -0.02542 22760 19 0.00551 22761 20 0.03089 22762 21 0.00294 22763 22 0.03146 22764 23 -0.02167 22765 24 0.00669 22766 25 0.02086 22767 26 -0.03109 22768 27 0.00214 22769 28 -0.04257 22770 29 0.03119 22771 30 0.01458 22772 31 -0.03278 22773 32 0.01745 22774 33 0.06202 22775 34 0.05410 22776 35 0.03118 22777 36 0.02403 22778 37 0.03889 22779 38 -0.03269 22780 39 -0.03842 22781 40 -0.03585 22782 41 0.02658 22783 42 0.05257 22784 43 -0.00374 22785 44 0.00028 22786 45 0.00160 22787 46 0.00716 22788 47 0.00564 22789 HQP CP calculated 22790 Entering CSDIAGM 22791 ================= 22792 IH0_CSF, ICS = 2 2 22793 22794 global array: LU_Q3[1:47,1:1], handle: -983 22795 22796 1 22797 ----------- 22798 1 -223.89030 22799 2 -224.24023 22800 3 -223.81962 22801 4 -223.34448 22802 5 -222.88095 22803 6 -222.70623 22804 7 -222.50487 22805 8 -222.32777 22806 9 -222.52152 22807 10 -222.81007 22808 11 -222.58016 22809 12 -222.92424 22810 13 -222.48073 22811 14 -222.37795 22812 15 -222.12007 22813 16 -222.51942 22814 17 -222.02138 22815 18 -221.80467 22816 19 -221.64654 22817 20 -221.47160 22818 21 -221.31110 22819 22 -221.57071 22820 23 -221.44791 22821 24 -221.28551 22822 25 -221.08451 22823 26 -221.29299 22824 27 -221.08401 22825 28 -220.89554 22826 29 -221.06464 22827 30 -220.66658 22828 31 -220.78455 22829 32 -220.64418 22830 33 -221.34447 22831 34 -221.10319 22832 35 -221.47331 22833 36 -221.01830 22834 37 -220.82141 22835 38 -221.23723 22836 39 -220.75424 22837 40 -221.56933 22838 41 -221.14161 22839 42 -220.65936 22840 43 -221.40788 22841 44 -221.61272 22842 45 -221.38224 22843 46 -221.19639 22844 47 -220.93794 22845 22846 global array: LU_Q2[1:47,1:1], handle: -984 22847 22848 1 22849 ----------- 22850 1 0.00000 22851 2 0.00000 22852 3 0.00000 22853 4 0.00000 22854 5 -0.02310 22855 6 0.02401 22856 7 0.02545 22857 8 -0.02743 22858 9 0.06223 22859 10 0.02023 22860 11 0.04647 22861 12 0.04676 22862 13 0.02512 22863 14 -0.09122 22864 15 0.02510 22865 16 -0.03652 22866 17 -0.02042 22867 18 -0.00987 22868 19 0.00202 22869 20 0.01062 22870 21 0.00096 22871 22 0.01119 22872 23 -0.00739 22873 24 0.00216 22874 25 0.00633 22875 26 -0.01006 22876 27 0.00065 22877 28 -0.01221 22878 29 0.00940 22879 30 0.00392 22880 31 -0.00911 22881 32 0.00467 22882 33 0.02042 22883 34 0.01650 22884 35 0.01072 22885 36 0.00715 22886 37 0.01092 22887 38 -0.01040 22888 39 -0.01059 22889 40 -0.01275 22890 41 0.00820 22891 42 0.01412 22892 43 -0.00126 22893 44 0.00010 22894 45 0.00053 22895 46 0.00225 22896 47 0.00164 22897 22898 global array: LU_Q2[1:47,1:1], handle: -984 22899 22900 1 22901 ----------- 22902 1 0.00000 22903 2 0.00000 22904 3 0.00000 22905 4 0.00000 22906 5 -0.02310 22907 6 0.02401 22908 7 0.02545 22909 8 -0.02743 22910 9 0.06223 22911 10 0.02023 22912 11 0.04647 22913 12 0.04676 22914 13 0.02512 22915 14 -0.09122 22916 15 0.02510 22917 16 -0.03652 22918 17 -0.02042 22919 18 -0.00987 22920 19 0.00202 22921 20 0.01062 22922 21 0.00096 22923 22 0.01119 22924 23 -0.00739 22925 24 0.00216 22926 25 0.00633 22927 26 -0.01006 22928 27 0.00065 22929 28 -0.01221 22930 29 0.00940 22931 30 0.00392 22932 31 -0.00911 22933 32 0.00467 22934 33 0.02042 22935 34 0.01650 22936 35 0.01072 22937 36 0.00715 22938 37 0.01092 22939 38 -0.01040 22940 39 -0.01059 22941 40 -0.01275 22942 41 0.00820 22943 42 0.01412 22944 43 -0.00126 22945 44 0.00010 22946 45 0.00053 22947 46 0.00225 22948 47 0.00164 22949 Diagonal HQQ is here 22950 Shift : 224.38183709261637 22951 Apres H0M1TD 22952 (HQQ - E)**-1 HQP CP 22953 22954 Information from MV7: 22955 ====================== 22956 22957 Task is SIGMA 22958 Input vector to MV7 22959 =================== 22960 MV7TEST: IATP, IBTP = 1 2 22961 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 22962 ICSM, ISSM = 1 1 22963 KCLBT, KSLBT(a) == 75429849 75429545 22964 WORK(KCLBT): 22965 22966< 1> 4 22967 Output from Z_BLKFO_FOR_CISPACE 22968 ================================ 22969 22970 Generation of blocks and batches for: 22971 Space of state: 1 22972 Symmetry of state: 1 22973 22974 NOCSF = 1 22975 ZTEST: IATP, IBTP = 1 2 22976 Number of blocks 4 22977 Number of batches 1 22978 Number of blocks per batch: 22979 22980< 1> 4 22981 Output from Z_BLKFO_FOR_CISPACE 22982 ================================ 22983 22984 Generation of blocks and batches for: 22985 Space of state: 2 22986 Symmetry of state: 1 22987 22988 NOCSF = 1 22989 ZTEST: IATP, IBTP = 1 2 22990 Number of blocks 16 22991 Number of batches 3 22992 Number of blocks per batch: 22993 22994< 1> 8 3 5 22995 KCLBT, KSLBT(b) == 8 4 22996 WORK(KCLBT): 22997 22998< 1> 8 22999 ================= 23000 RASSG3 speaking: 23001 ================= 23002 RASSG3: NBATS = 1 23003 ITASK = SIGMA 23004 Output from SBLOCK 23005 ================== 23006 IPERTOP = 0 23007 SBLOCK : ISSPC,ICSPC 1 2 23008 LUC in SBLOCK 0 23009 I12 in SBLOCK = 2 23010 Ecore = -219.12036098376865 23011 NBLOCK = 4 23012 ITASK = SIGMA 23013 In SBLOCK after SBLOCKS, IDC = 2 23014 Information from RFTTS 23015 ======================= 23016 Input vector 23017 Batch of blocks 23018 ================= 23019 23020 Number of blocks in batch 4 23021 Iasm iatp ibtp : 1 1 1 23022 ============================ 230230 1 -0.8430947326036966E-02 23024 Iasm iatp ibtp : 4 1 1 23025 ============================ 230260 1 -0.2057116261651926E-01 0.5515525892894282E-02 230270 2 0.5515525892894282E-02 0.5123557041748118E-01 23028 Information from RFTTS 23029 ======================= 23030 Output vector 23031 Batch of blocks 23032 ================= 23033 23034 Number of blocks in batch 4 23035 Iasm iatp ibtp : 1 1 1 23036 ============================ 230370 1 -.8430947E-02 23038 Iasm iatp ibtp : 4 1 1 23039 ============================ 230400 1 -.2057116E-01 230410 2 0.5515526E-02 0.5123557E-01 23042 23043 ======================= 23044 Information from SCDTTS 23045 ======================= 23046 Input vector 23047 Batch of blocks 23048 ================= 23049 23050 Number of blocks in batch 4 23051 Iasm iatp ibtp : 1 1 1 23052 ============================ 230530 1 -.8430947E-02 23054 Iasm iatp ibtp : 4 1 1 23055 ============================ 230560 1 -.2057116E-01 230570 2 0.5515526E-02 0.5123557E-01 23058 Output vector 23059 Batch of blocks 23060 ================= 23061 23062 Number of blocks in batch 4 23063 Iasm iatp ibtp : 1 1 1 23064 ============================ 230650 1 -.8430947E-02 23066 Iasm iatp ibtp : 4 1 1 23067 ============================ 230680 1 -.2057116E-01 230690 2 0.7800132E-02 0.5123557E-01 23070 Leaving SBLOCK 23071 23072 global array: LU_Q3[1:47,1:1], handle: -983 23073 23074 1 23075 ----------- 23076 1 -0.00843 23077 2 -0.02057 23078 3 0.00780 23079 4 0.05124 23080 5 1.50088 23081 6 1.67561 23082 7 1.87697 23083 8 2.05406 23084 9 1.86032 23085 10 1.57177 23086 11 1.80168 23087 12 1.45759 23088 13 1.90110 23089 14 2.00389 23090 15 2.26177 23091 16 1.86242 23092 17 2.36046 23093 18 2.57717 23094 19 2.73530 23095 20 2.91024 23096 21 3.07074 23097 22 2.81113 23098 23 2.93393 23099 24 3.09633 23100 25 3.29733 23101 26 3.08885 23102 27 3.29783 23103 28 3.48630 23104 29 3.31719 23105 30 3.71526 23106 31 3.59728 23107 32 3.73766 23108 33 3.03737 23109 34 3.27865 23110 35 2.90852 23111 36 3.36354 23112 37 3.56043 23113 38 3.14461 23114 39 3.62759 23115 40 2.81250 23116 41 3.24022 23117 42 3.72247 23118 43 2.97396 23119 44 2.76912 23120 45 2.99960 23121 46 3.18545 23122 47 3.44389 23123 23124 global array: LU_Q3[1:47,1:1], handle: -983 23125 23126 1 23127 ----------- 23128 1 -0.00843 23129 2 -0.02057 23130 3 0.00780 23131 4 0.05124 23132 5 1.50088 23133 6 1.67561 23134 7 1.87697 23135 8 2.05406 23136 9 1.86032 23137 10 1.57177 23138 11 1.80168 23139 12 1.45759 23140 13 1.90110 23141 14 2.00389 23142 15 2.26177 23143 16 1.86242 23144 17 2.36046 23145 18 2.57717 23146 19 2.73530 23147 20 2.91024 23148 21 3.07074 23149 22 2.81113 23150 23 2.93393 23151 24 3.09633 23152 25 3.29733 23153 26 3.08885 23154 27 3.29783 23155 28 3.48630 23156 29 3.31719 23157 30 3.71526 23158 31 3.59728 23159 32 3.73766 23160 33 3.03737 23161 34 3.27865 23162 35 2.90852 23163 36 3.36354 23164 37 3.56043 23165 38 3.14461 23166 39 3.62759 23167 40 2.81250 23168 41 3.24022 23169 42 3.72247 23170 43 2.97396 23171 44 2.76912 23172 45 2.99960 23173 46 3.18545 23174 47 3.44389 23175 23176 global array: LU_Q2[1:47,1:1], handle: -984 23177 23178 1 23179 ----------- 23180 1 0.00000 23181 2 0.00000 23182 3 0.00000 23183 4 0.00000 23184 5 -0.02310 23185 6 0.02401 23186 7 0.02545 23187 8 -0.02743 23188 9 0.06223 23189 10 0.02023 23190 11 0.04647 23191 12 0.04676 23192 13 0.02512 23193 14 -0.09122 23194 15 0.02510 23195 16 -0.03652 23196 17 -0.02042 23197 18 -0.00987 23198 19 0.00202 23199 20 0.01062 23200 21 0.00096 23201 22 0.01119 23202 23 -0.00739 23203 24 0.00216 23204 25 0.00633 23205 26 -0.01006 23206 27 0.00065 23207 28 -0.01221 23208 29 0.00940 23209 30 0.00392 23210 31 -0.00911 23211 32 0.00467 23212 33 0.02042 23213 34 0.01650 23214 35 0.01072 23215 36 0.00715 23216 37 0.01092 23217 38 -0.01040 23218 39 -0.01059 23219 40 -0.01275 23220 41 0.00820 23221 42 0.01412 23222 43 -0.00126 23223 44 0.00010 23224 45 0.00053 23225 46 0.00225 23226 47 0.00164 23227 Final S-vector 23228 Leaving RASSG3 23229 NSVAR elements of output vector from RASSG3 232300 1 -0.8430947326036966E-02 -0.2057116261651926E-01 0.7800131521351069E-02 0.5123557041748118E-01 23231 23232 Output vector from MV7 23233 ===================== 23234 23235 global array: LU_Q2[1:47,1:1], handle: -984 23236 23237 1 23238 ----------- 23239 1 0.00000 23240 2 0.00000 23241 3 0.00000 23242 4 0.00000 23243 5 -0.02310 23244 6 0.02401 23245 7 0.02545 23246 8 -0.02743 23247 9 0.06223 23248 10 0.02023 23249 11 0.04647 23250 12 0.04676 23251 13 0.02512 23252 14 -0.09122 23253 15 0.02510 23254 16 -0.03652 23255 17 -0.02042 23256 18 -0.00987 23257 19 0.00202 23258 20 0.01062 23259 21 0.00096 23260 22 0.01119 23261 23 -0.00739 23262 24 0.00216 23263 25 0.00633 23264 26 -0.01006 23265 27 0.00065 23266 28 -0.01221 23267 29 0.00940 23268 30 0.00392 23269 31 -0.00911 23270 32 0.00467 23271 33 0.02042 23272 34 0.01650 23273 35 0.01072 23274 36 0.00715 23275 37 0.01092 23276 38 -0.01040 23277 39 -0.01059 23278 40 -0.01275 23279 41 0.00820 23280 42 0.01412 23281 43 -0.00126 23282 44 0.00010 23283 45 0.00053 23284 46 0.00225 23285 47 0.00164 23286 23287 global array: LU_Q3[1:47,1:1], handle: -983 23288 23289 1 23290 ----------- 23291 1 -0.00843 23292 2 -0.02057 23293 3 0.00780 23294 4 0.05124 23295 5 1.50088 23296 6 1.67561 23297 7 1.87697 23298 8 2.05406 23299 9 1.86032 23300 10 1.57177 23301 11 1.80168 23302 12 1.45759 23303 13 1.90110 23304 14 2.00389 23305 15 2.26177 23306 16 1.86242 23307 17 2.36046 23308 18 2.57717 23309 19 2.73530 23310 20 2.91024 23311 21 3.07074 23312 22 2.81113 23313 23 2.93393 23314 24 3.09633 23315 25 3.29733 23316 26 3.08885 23317 27 3.29783 23318 28 3.48630 23319 29 3.31719 23320 30 3.71526 23321 31 3.59728 23322 32 3.73766 23323 33 3.03737 23324 34 3.27865 23325 35 2.90852 23326 36 3.36354 23327 37 3.56043 23328 38 3.14461 23329 39 3.62759 23330 40 2.81250 23331 41 3.24022 23332 42 3.72247 23333 43 2.97396 23334 44 2.76912 23335 45 2.99960 23336 46 3.18545 23337 47 3.44389 23338 23339 global array: COMVEC1[1:4,1:1], handle: -987 23340 23341 1 23342 ----------- 23343 1 -0.28098 23344 2 -0.21451 23345 3 0.53324 23346 4 0.76856 23347 23348 global array: COMVEC1[1:4,1:1], handle: -987 23349 23350 1 23351 ----------- 23352 1 -0.28098 23353 2 -0.21451 23354 3 0.53324 23355 4 0.76856 23356 HPQ (HQQ - E)**-1 HQP CP 23357 23358 Information from MV7: 23359 ====================== 23360 23361 Task is SIGMA 23362 Input vector to MV7 23363 =================== 23364 MV7TEST: IATP, IBTP = 1 2 23365 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 23366 ICSM, ISSM = 1 1 23367 KCLBT, KSLBT(a) == 75429849 75429545 23368 WORK(KCLBT): 23369 23370< 1> 8 23371 Output from Z_BLKFO_FOR_CISPACE 23372 ================================ 23373 23374 Generation of blocks and batches for: 23375 Space of state: 1 23376 Symmetry of state: 1 23377 23378 NOCSF = 1 23379 ZTEST: IATP, IBTP = 1 2 23380 Number of blocks 4 23381 Number of batches 1 23382 Number of blocks per batch: 23383 23384< 1> 4 23385 Output from Z_BLKFO_FOR_CISPACE 23386 ================================ 23387 23388 Generation of blocks and batches for: 23389 Space of state: 1 23390 Symmetry of state: 1 23391 23392 NOCSF = 1 23393 ZTEST: IATP, IBTP = 1 2 23394 Number of blocks 4 23395 Number of batches 1 23396 Number of blocks per batch: 23397 23398< 1> 4 23399 KCLBT, KSLBT(b) == 4 4 23400 WORK(KCLBT): 23401 23402< 1> 4 23403 ================= 23404 RASSG3 speaking: 23405 ================= 23406 RASSG3: NBATS = 1 23407 ITASK = SIGMA 23408 Output from SBLOCK 23409 ================== 23410 IPERTOP = 0 23411 SBLOCK : ISSPC,ICSPC 1 1 23412 LUC in SBLOCK 0 23413 I12 in SBLOCK = 2 23414 Ecore = -219.12036098376865 23415 NBLOCK = 4 23416 ITASK = SIGMA 23417 In SBLOCK after SBLOCKS, IDC = 2 23418 Information from RFTTS 23419 ======================= 23420 Input vector 23421 Batch of blocks 23422 ================= 23423 23424 Number of blocks in batch 4 23425 Iasm iatp ibtp : 1 1 1 23426 ============================ 234270 1 0.6306418923566807E+02 23428 Iasm iatp ibtp : 4 1 1 23429 ============================ 234300 1 0.4811821037873948E+02 -0.8446910706621587E+02 234310 2 -0.8446910706621587E+02 -0.1718165102473359E+03 23432 Information from RFTTS 23433 ======================= 23434 Output vector 23435 Batch of blocks 23436 ================= 23437 23438 Number of blocks in batch 4 23439 Iasm iatp ibtp : 1 1 1 23440 ============================ 234410 1 0.6306419E+02 23442 Iasm iatp ibtp : 4 1 1 23443 ============================ 234440 1 0.4811821E+02 234450 2 -.8446911E+02 -.1718165E+03 23446 23447 ======================= 23448 Information from SCDTTS 23449 ======================= 23450 Input vector 23451 Batch of blocks 23452 ================= 23453 23454 Number of blocks in batch 4 23455 Iasm iatp ibtp : 1 1 1 23456 ============================ 234570 1 0.6306419E+02 23458 Iasm iatp ibtp : 4 1 1 23459 ============================ 234600 1 0.4811821E+02 234610 2 -.8446911E+02 -.1718165E+03 23462 Output vector 23463 Batch of blocks 23464 ================= 23465 23466 Number of blocks in batch 4 23467 Iasm iatp ibtp : 1 1 1 23468 ============================ 234690 1 0.6306419E+02 23470 Iasm iatp ibtp : 4 1 1 23471 ============================ 234720 1 0.4811821E+02 234730 2 -.1194574E+03 -.1718165E+03 23474 Leaving SBLOCK 23475 23476 global array: LU_Q1[1:4,1:1], handle: -985 23477 23478 1 23479 ----------- 23480 1 63.06419 23481 2 48.11821 23482 3 -119.45736 23483 4 -171.81651 23484 23485 global array: LU_Q1[1:4,1:1], handle: -985 23486 23487 1 23488 ----------- 23489 1 63.06419 23490 2 48.11821 23491 3 -119.45736 23492 4 -171.81651 23493 23494 global array: COMVEC1[1:4,1:1], handle: -987 23495 23496 1 23497 ----------- 23498 1 -0.28098 23499 2 -0.21451 23500 3 0.53324 23501 4 0.76856 23502 Final S-vector 23503 Leaving RASSG3 23504 NSVAR elements of output vector from RASSG3 235050 1 0.6306418923566806E+02 0.4811821037873948E+02 -0.1194573568145875E+03 -0.1718165102473359E+03 23506 23507 Output vector from MV7 23508 ===================== 23509 23510 global array: LU_Q1[1:4,1:1], handle: -985 23511 23512 1 23513 ----------- 23514 1 63.06419 23515 2 48.11821 23516 3 -119.45736 23517 4 -171.81651 23518 23519 global array: COMVEC2[1:4,1:1], handle: -986 23520 23521 1 23522 ----------- 23523 1 63.07262 23524 2 48.13878 23525 3 -119.46516 23526 4 -171.86775 23527 Summary of allocated global arrays 23528----------------------------------- 23529 array 0 => double precision INT1(1764,1), handle: -1000 23530 (1:1764,1:1) -> 0 23531 array 1 => double precision INT1O(1764,1), handle: -999 23532 (1:1764,1:1) -> 0 23533 array 2 => double precision H1(1764,1), handle: -998 23534 (1:1764,1:1) -> 0 23535 array 3 => double precision H1INA(1764,1), handle: -997 23536 (1:1764,1:1) -> 0 23537 array 4 => double precision FI(1764,1), handle: -996 23538 (1:1764,1:1) -> 0 23539 array 5 => double precision FIO(1764,1), handle: -995 23540 (1:1764,1:1) -> 0 23541 array 6 => double precision FIZ(1764,1), handle: -994 23542 (1:1764,1:1) -> 0 23543 array 7 => double precision FI_AL(1764,1), handle: -993 23544 (1:1764,1:1) -> 0 23545 array 8 => double precision FI_BE(1764,1), handle: -992 23546 (1:1764,1:1) -> 0 23547 array 9 => double precision FIFA(1764,1), handle: -991 23548 (1:1764,1:1) -> 0 23549 array 10 => double precision FA(1764,1), handle: -990 23550 (1:1764,1:1) -> 0 23551 array 11 => double precision FOCK(1764,1), handle: -989 23552 (1:1764,1:1) -> 0 23553 array 12 => double precision TPAM(1764,1), handle: -988 23554 (1:1764,1:1) -> 0 23555 array 13 => double precision COMVEC1(4,1), handle: -987 23556 (1:4,1:1) -> 0 23557 array 14 => double precision COMVEC2(4,1), handle: -986 23558 (1:4,1:1) -> 0 23559 array 15 => double precision LU_Q1(4,1), handle: -985 23560 (1:4,1:1) -> 0 23561 array 16 => double precision LU_Q2(47,1), handle: -984 23562 (1:47,1:1) -> 0 23563 array 17 => double precision LU_Q3(47,1), handle: -983 23564 (1:47,1:1) -> 0 23565 23566 23567 23568 global array: COMVEC1[1:4,1:1], handle: -987 23569 23570 1 23571 ----------- 23572 1 -0.28098 23573 2 -0.21451 23574 3 0.53324 23575 4 0.76856 23576 23577 global array: COMVEC2[1:4,1:1], handle: -986 23578 23579 1 23580 ----------- 23581 1 63.07262 23582 2 48.13878 23583 3 -119.46516 23584 4 -171.86775 23585 HPP CP: 23586 Sigma vector from AKBKSIGMA: 23587 Leaving AKBKSIGMA 23588 *** VOGs REGROUP *** 23589 CB -987 23590 HCB -986 23591 KVEC3 75097489 23592 DeBuG!!! 23593 23594 global array: COMVEC1[1:4,1:1], handle: -987 23595 23596 1 23597 ----------- 23598 1 -0.43179 23599 2 0.87699 23600 3 0.20369 23601 4 -0.05441 23602 23603 global array: COMVEC1[1:4,1:1], handle: -987 23604 23605 1 23606 ----------- 23607 1 -0.43179 23608 2 0.87699 23609 3 0.20369 23610 4 -0.05441 23611 >>> CI-OPT Iter Root E g-norm g-red 2 1-0.224382E+03 0.255E-06 0.541E+01 23612 Energy: -224.381838337243 23613 Residual norm .255E-06 23614 Info from macroiteration 4 23615 ================================ 23616 SHIFT 224.38183833724281 23617 NVAR 4 23618 MXP1,MXP2,MXQ 0 0 0 23619 dbl_mb(KVEC3) 24.059105189369738 23620 int(KCLBT),int(KCLEBT),int_mb(KCLBLK),int(KCI1BT) 4 4 1 1 23621 int_mb(KCIBT) 1 23622 int(KSLBT),int(KSLEBT),int_mb(KSLBLK),int(KSI1BT) 4 4 1 1 23623 int_mb(ISPC) -4577601908528819098 23624 KCOMVEC1 -987 23625 KCOMVEC2 -986 23626 MINDV4 in action 23627 Convergence threshold for residual = 9.9999999999999995E-007 23628 Information from AKBKSIGMA 23629 ========================== 23630 23631 LUC, LUHC = 0 0 23632 NSDP, NSDQ = 4 43 23633 Input vector to AKBKSIGMA 23634 23635 Information from MV7: 23636 ====================== 23637 23638 Task is SIGMA 23639 Input vector to MV7 23640 =================== 23641 MV7TEST: IATP, IBTP = 1 2 23642 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 23643 ICSM, ISSM = 1 1 23644 KCLBT, KSLBT(a) == 75429849 75429545 23645 WORK(KCLBT): 23646 23647< 1> 4 23648 Output from Z_BLKFO_FOR_CISPACE 23649 ================================ 23650 23651 Generation of blocks and batches for: 23652 Space of state: 2 23653 Symmetry of state: 1 23654 23655 NOCSF = 1 23656 ZTEST: IATP, IBTP = 1 2 23657 Number of blocks 16 23658 Number of batches 3 23659 Number of blocks per batch: 23660 23661< 1> 8 3 5 23662 Output from Z_BLKFO_FOR_CISPACE 23663 ================================ 23664 23665 Generation of blocks and batches for: 23666 Space of state: 1 23667 Symmetry of state: 1 23668 23669 NOCSF = 1 23670 ZTEST: IATP, IBTP = 1 2 23671 Number of blocks 4 23672 Number of batches 1 23673 Number of blocks per batch: 23674 23675< 1> 4 23676 KCLBT, KSLBT(b) == 4 8 23677 WORK(KCLBT): 23678 23679< 1> 4 23680 ================= 23681 RASSG3 speaking: 23682 ================= 23683 RASSG3: NBATS = 3 23684 ITASK = SIGMA 23685 Output from SBLOCK 23686 ================== 23687 IPERTOP = 0 23688 SBLOCK : ISSPC,ICSPC 2 1 23689 LUC in SBLOCK 0 23690 I12 in SBLOCK = 2 23691 Ecore = -219.12036098376865 23692 NBLOCK = 8 23693 ITASK = SIGMA 23694 In SBLOCK after SBLOCKS, IDC = 2 23695 Information from RFTTS 23696 ======================= 23697 Input vector 23698 Batch of blocks 23699 ================= 23700 23701 Number of blocks in batch 8 23702 Iasm iatp ibtp : 1 1 1 23703 ============================ 237040 1 0.9687965317986152E+02 23705 Iasm iatp ibtp : 4 1 1 23706 ============================ 237070 1 -0.1967626881709295E+03 -0.3231951350389453E+02 237080 2 -0.3231951350389453E+02 0.1219266453423792E+02 23709 Iasm iatp ibtp : 1 2 1 23710 ============================ 237110 1 0.1146860201049895E-01 237120 2 0.3124624988537258E-02 237130 3 -0.1472994732493906E-01 237140 4 -0.4669355774039935E-03 237150 5 -0.4503054877166036E-01 23716 Iasm iatp ibtp : 4 2 1 23717 ============================ 237180 1 -0.1784940347006991E-01 0.6099560337748303E-01 237190 2 -0.7700113784734879E-02 0.2795311749932894E-01 237200 3 -0.1270788364918348E-01 0.5582263937793774E-01 237210 4 0.1079209060627739E-01 0.2296878480515746E-01 23722 Information from RFTTS 23723 ======================= 23724 Output vector 23725 Batch of blocks 23726 ================= 23727 23728 Number of blocks in batch 8 23729 Iasm iatp ibtp : 1 1 1 23730 ============================ 237310 1 0.9687965E+02 23732 Iasm iatp ibtp : 4 1 1 23733 ============================ 237340 1 -.1967627E+03 237350 2 -.3231951E+02 0.1219266E+02 23736 Iasm iatp ibtp : 1 2 1 23737 ============================ 237380 1 0.1146860201049895E-01 237390 2 0.3124624988537258E-02 237400 3 -0.1472994732493906E-01 237410 4 -0.4669355774039935E-03 237420 5 -0.4503054877166036E-01 23743 Iasm iatp ibtp : 4 2 1 23744 ============================ 237450 1 -0.1784940347006991E-01 0.6099560337748303E-01 237460 2 -0.7700113784734879E-02 0.2795311749932894E-01 237470 3 -0.1270788364918348E-01 0.5582263937793774E-01 237480 4 0.1079209060627739E-01 0.2296878480515746E-01 23749 23750 ======================= 23751 Information from SCDTTS 23752 ======================= 23753 Input vector 23754 Batch of blocks 23755 ================= 23756 23757 Number of blocks in batch 8 23758 Iasm iatp ibtp : 1 1 1 23759 ============================ 237600 1 0.9687965E+02 23761 Iasm iatp ibtp : 4 1 1 23762 ============================ 237630 1 -.1967627E+03 237640 2 -.3231951E+02 0.1219266E+02 23765 Iasm iatp ibtp : 1 2 1 23766 ============================ 237670 1 0.1146860201049895E-01 237680 2 0.3124624988537258E-02 237690 3 -0.1472994732493906E-01 237700 4 -0.4669355774039935E-03 237710 5 -0.4503054877166036E-01 23772 Iasm iatp ibtp : 4 2 1 23773 ============================ 237740 1 -0.1784940347006991E-01 0.6099560337748303E-01 237750 2 -0.7700113784734879E-02 0.2795311749932894E-01 237760 3 -0.1270788364918348E-01 0.5582263937793774E-01 237770 4 0.1079209060627739E-01 0.2296878480515746E-01 23778 Output vector 23779 Batch of blocks 23780 ================= 23781 23782 Number of blocks in batch 8 23783 Iasm iatp ibtp : 1 1 1 23784 ============================ 237850 1 0.9687965E+02 23786 Iasm iatp ibtp : 4 1 1 23787 ============================ 237880 1 -.1967627E+03 237890 2 -.4570669E+02 0.1219266E+02 23790 Iasm iatp ibtp : 1 2 1 23791 ============================ 237920 1 0.1621905250470696E-01 237930 2 0.4418887036119268E-02 237940 3 -0.2083129127997011E-01 237950 4 -0.6603466263192397E-03 237960 5 -0.6368281279398520E-01 23797 Iasm iatp ibtp : 4 2 1 23798 ============================ 237990 1 -0.2524286846764225E-01 0.8626080954156666E-01 238000 2 -0.1088960534618809E-01 0.3953167787815969E-01 238010 3 -0.1797166140573458E-01 0.7894513369574195E-01 238020 4 0.1526232090175676E-01 0.3248276698268274E-01 23803 Leaving SBLOCK 23804 Output from SBLOCK 23805 ================== 23806 IPERTOP = 0 23807 SBLOCK : ISSPC,ICSPC 2 1 23808 LUC in SBLOCK 0 23809 I12 in SBLOCK = 2 23810 Ecore = -219.12036098376865 23811 NBLOCK = 3 23812 ITASK = SIGMA 23813 In SBLOCK after SBLOCKS, IDC = 2 23814 Information from RFTTS 23815 ======================= 23816 Input vector 23817 Batch of blocks 23818 ================= 23819 23820 Number of blocks in batch 3 23821 Iasm iatp ibtp : 1 2 2 23822 ============================ 238230 1 -0.1649152647400728E-02 -0.2866367221899885E-01 0.2006615806460648E-01 0.1570062819926711E-01 23824 -0.1891819440950265E-01 238250 2 -0.2866367221899885E-01 0.5953472327428100E-02 0.1976946943807093E-01 0.8498735617068367E-02 23826 0.1707262698335243E-01 238270 3 0.2006615806460648E-01 0.1976946943807093E-01 -0.3503099161279033E-01 -0.1078091578322703E-01 23828 -0.6442693209656278E-02 238290 4 0.1570062819926711E-01 0.8498735617068367E-02 -0.1078091578322703E-01 -0.1779333755723225E-01 23830 0.6175817917069255E-02 238310 5 -0.1891819440950265E-01 0.1707262698335243E-01 -0.6442693209656278E-02 0.6175817917069255E-02 23832 0.9108965282263721E-02 23833 Information from RFTTS 23834 ======================= 23835 Output vector 23836 Batch of blocks 23837 ================= 23838 23839 Number of blocks in batch 3 23840 Iasm iatp ibtp : 1 2 2 23841 ============================ 238420 1 -.1649153E-02 238430 2 -.2866367E-01 0.5953472E-02 238440 3 0.2006616E-01 0.1976947E-01 -.3503099E-01 238450 4 0.1570063E-01 0.8498736E-02 -.1078092E-01 -.1779334E-01 238460 5 -.1891819E-01 0.1707263E-01 -.6442693E-02 0.6175818E-02 0.9108965E-02 23847 23848 23849 ======================= 23850 Information from SCDTTS 23851 ======================= 23852 Input vector 23853 Batch of blocks 23854 ================= 23855 23856 Number of blocks in batch 3 23857 Iasm iatp ibtp : 1 2 2 23858 ============================ 238590 1 -.1649153E-02 238600 2 -.2866367E-01 0.5953472E-02 238610 3 0.2006616E-01 0.1976947E-01 -.3503099E-01 238620 4 0.1570063E-01 0.8498736E-02 -.1078092E-01 -.1779334E-01 238630 5 -.1891819E-01 0.1707263E-01 -.6442693E-02 0.6175818E-02 0.9108965E-02 23864 23865 Output vector 23866 Batch of blocks 23867 ================= 23868 23869 Number of blocks in batch 3 23870 Iasm iatp ibtp : 1 2 2 23871 ============================ 238720 1 -.1649153E-02 238730 2 -.4053655E-01 0.5953472E-02 238740 3 0.2837783E-01 0.2795825E-01 -.3503099E-01 238750 4 0.2220404E-01 0.1201903E-01 -.1524652E-01 -.1779334E-01 238760 5 -.2675437E-01 0.2414434E-01 -.9111344E-02 0.8733925E-02 0.9108965E-02 23877 23878 Leaving SBLOCK 23879 Output from SBLOCK 23880 ================== 23881 IPERTOP = 0 23882 SBLOCK : ISSPC,ICSPC 2 1 23883 LUC in SBLOCK 0 23884 I12 in SBLOCK = 2 23885 Ecore = -219.12036098376865 23886 NBLOCK = 5 23887 ITASK = SIGMA 23888 In SBLOCK after SBLOCKS, IDC = 2 23889 Information from RFTTS 23890 ======================= 23891 Input vector 23892 Batch of blocks 23893 ================= 23894 23895 Number of blocks in batch 5 23896 Iasm iatp ibtp : 4 2 2 23897 ============================ 238980 1 0.7449337300565925E-01 0.3922344464587178E-01 -0.2448318768760381E-01 -0.7061583179179477E-02 23899 239000 2 0.3922344464587178E-01 0.3224184081937156E-01 0.1465769582380660E-01 0.6105369819285137E-02 23901 239020 3 -0.2448318768760381E-01 0.1465769582380660E-01 0.3942849384914898E-01 -0.5217701660056456E-02 23903 239040 4 -0.7061583179179477E-02 0.6105369819285137E-02 -0.5217701660056456E-02 -0.1598258155287717E-01 23905 23906 Iasm iatp ibtp : 1 3 1 23907 ============================ 239080 1 -0.4068841238803819E-02 23909 Iasm iatp ibtp : 4 3 1 23910 ============================ 239110 1 0.5564993278101164E-02 0.6188899695231983E-03 239120 2 0.2414931159545833E-02 0.7044809778411731E-04 23913 Information from RFTTS 23914 ======================= 23915 Output vector 23916 Batch of blocks 23917 ================= 23918 23919 Number of blocks in batch 5 23920 Iasm iatp ibtp : 4 2 2 23921 ============================ 239220 1 0.7449337E-01 239230 2 0.3922344E-01 0.3224184E-01 239240 3 -.2448319E-01 0.1465770E-01 0.3942849E-01 239250 4 -.7061583E-02 0.6105370E-02 -.5217702E-02 -.1598258E-01 23926 Iasm iatp ibtp : 1 3 1 23927 ============================ 239280 1 -0.4068841238803819E-02 23929 Iasm iatp ibtp : 4 3 1 23930 ============================ 239310 1 0.5564993278101164E-02 0.6188899695231983E-03 239320 2 0.2414931159545833E-02 0.7044809778411731E-04 23933 23934 ======================= 23935 Information from SCDTTS 23936 ======================= 23937 Input vector 23938 Batch of blocks 23939 ================= 23940 23941 Number of blocks in batch 5 23942 Iasm iatp ibtp : 4 2 2 23943 ============================ 239440 1 0.7449337E-01 239450 2 0.3922344E-01 0.3224184E-01 239460 3 -.2448319E-01 0.1465770E-01 0.3942849E-01 239470 4 -.7061583E-02 0.6105370E-02 -.5217702E-02 -.1598258E-01 23948 Iasm iatp ibtp : 1 3 1 23949 ============================ 239500 1 -0.4068841238803819E-02 23951 Iasm iatp ibtp : 4 3 1 23952 ============================ 239530 1 0.5564993278101164E-02 0.6188899695231983E-03 239540 2 0.2414931159545833E-02 0.7044809778411731E-04 23955 Output vector 23956 Batch of blocks 23957 ================= 23958 23959 Number of blocks in batch 5 23960 Iasm iatp ibtp : 4 2 2 23961 ============================ 239620 1 0.7449337E-01 239630 2 0.5547033E-01 0.3224184E-01 239640 3 -.3462446E-01 0.2072911E-01 0.3942849E-01 239650 4 -.9986587E-02 0.8634297E-02 -.7378944E-02 -.1598258E-01 23966 Iasm iatp ibtp : 1 3 1 23967 ============================ 239680 1 -0.5754210463059306E-02 23969 Iasm iatp ibtp : 4 3 1 23970 ============================ 239710 1 0.7870088968405776E-02 0.8752425885163786E-03 239720 2 0.3415228398027102E-02 0.9962865532968470E-04 23973 Leaving SBLOCK 23974 23975 global array: LU_Q2[1:47,1:1], handle: -984 23976 23977 1 23978 ----------- 23979 1 96.87965 23980 2 -196.76269 23981 3 -45.70669 23982 4 12.19266 23983 5 0.01622 23984 6 0.00442 23985 7 -0.02083 23986 8 -0.00066 23987 9 -0.06368 23988 10 -0.02524 23989 11 -0.01089 23990 12 -0.01797 23991 13 0.01526 23992 14 0.08626 23993 15 0.03953 23994 16 0.07895 23995 17 0.03248 23996 18 -0.00165 23997 19 -0.04054 23998 20 0.02838 23999 21 0.02220 24000 22 -0.02675 24001 23 0.00595 24002 24 0.02796 24003 25 0.01202 24004 26 0.02414 24005 27 -0.03503 24006 28 -0.01525 24007 29 -0.00911 24008 30 -0.01779 24009 31 0.00873 24010 32 0.00911 24011 33 0.07449 24012 34 0.05547 24013 35 -0.03462 24014 36 -0.00999 24015 37 0.03224 24016 38 0.02073 24017 39 0.00863 24018 40 0.03943 24019 41 -0.00738 24020 42 -0.01598 24021 43 -0.00575 24022 44 0.00787 24023 45 0.00342 24024 46 0.00088 24025 47 0.00010 24026 24027 global array: LU_Q2[1:47,1:1], handle: -984 24028 24029 1 24030 ----------- 24031 1 96.87965 24032 2 -196.76269 24033 3 -45.70669 24034 4 12.19266 24035 5 0.01622 24036 6 0.00442 24037 7 -0.02083 24038 8 -0.00066 24039 9 -0.06368 24040 10 -0.02524 24041 11 -0.01089 24042 12 -0.01797 24043 13 0.01526 24044 14 0.08626 24045 15 0.03953 24046 16 0.07895 24047 17 0.03248 24048 18 -0.00165 24049 19 -0.04054 24050 20 0.02838 24051 21 0.02220 24052 22 -0.02675 24053 23 0.00595 24054 24 0.02796 24055 25 0.01202 24056 26 0.02414 24057 27 -0.03503 24058 28 -0.01525 24059 29 -0.00911 24060 30 -0.01779 24061 31 0.00873 24062 32 0.00911 24063 33 0.07449 24064 34 0.05547 24065 35 -0.03462 24066 36 -0.00999 24067 37 0.03224 24068 38 0.02073 24069 39 0.00863 24070 40 0.03943 24071 41 -0.00738 24072 42 -0.01598 24073 43 -0.00575 24074 44 0.00787 24075 45 0.00342 24076 46 0.00088 24077 47 0.00010 24078 24079 global array: COMVEC1[1:4,1:1], handle: -987 24080 24081 1 24082 ----------- 24083 1 -0.43179 24084 2 0.87699 24085 3 0.20369 24086 4 -0.05441 24087 Final S-vector 24088 Leaving RASSG3 24089 NSVAR elements of output vector from RASSG3 240900 1 0.7449337300565925E-01 0.5547032738118223E-01 -0.3462445607793529E-01 -0.9986586703821335E-02 24091 24092 Output vector from MV7 24093 ===================== 24094 24095 global array: COMVEC1[1:4,1:1], handle: -987 24096 24097 1 24098 ----------- 24099 1 -0.43179 24100 2 0.87699 24101 3 0.20369 24102 4 -0.05441 24103 24104 global array: LU_Q2[1:47,1:1], handle: -984 24105 24106 1 24107 ----------- 24108 1 96.87965 24109 2 -196.76269 24110 3 -45.70669 24111 4 12.19266 24112 5 0.01622 24113 6 0.00442 24114 7 -0.02083 24115 8 -0.00066 24116 9 -0.06368 24117 10 -0.02524 24118 11 -0.01089 24119 12 -0.01797 24120 13 0.01526 24121 14 0.08626 24122 15 0.03953 24123 16 0.07895 24124 17 0.03248 24125 18 -0.00165 24126 19 -0.04054 24127 20 0.02838 24128 21 0.02220 24129 22 -0.02675 24130 23 0.00595 24131 24 0.02796 24132 25 0.01202 24133 26 0.02414 24134 27 -0.03503 24135 28 -0.01525 24136 29 -0.00911 24137 30 -0.01779 24138 31 0.00873 24139 32 0.00911 24140 33 0.07449 24141 34 0.05547 24142 35 -0.03462 24143 36 -0.00999 24144 37 0.03224 24145 38 0.02073 24146 39 0.00863 24147 40 0.03943 24148 41 -0.00738 24149 42 -0.01598 24150 43 -0.00575 24151 44 0.00787 24152 45 0.00342 24153 46 0.00088 24154 47 0.00010 24155 H(QP)P CP accomplished 24156 Copy P space terms to LU_Q1 24157 24158 global array: LU_Q1[1:4,1:1], handle: -985 24159 24160 1 24161 ----------- 24162 1 96.87965 24163 2 -196.76269 24164 3 -45.70669 24165 4 12.19266 24166 24167 global array: LU_Q2[1:47,1:1], handle: -984 24168 24169 1 24170 ----------- 24171 1 96.87965 24172 2 -196.76269 24173 3 -45.70669 24174 4 12.19266 24175 5 0.01622 24176 6 0.00442 24177 7 -0.02083 24178 8 -0.00066 24179 9 -0.06368 24180 10 -0.02524 24181 11 -0.01089 24182 12 -0.01797 24183 13 0.01526 24184 14 0.08626 24185 15 0.03953 24186 16 0.07895 24187 17 0.03248 24188 18 -0.00165 24189 19 -0.04054 24190 20 0.02838 24191 21 0.02220 24192 22 -0.02675 24193 23 0.00595 24194 24 0.02796 24195 25 0.01202 24196 26 0.02414 24197 27 -0.03503 24198 28 -0.01525 24199 29 -0.00911 24200 30 -0.01779 24201 31 0.00873 24202 32 0.00911 24203 33 0.07449 24204 34 0.05547 24205 35 -0.03462 24206 36 -0.00999 24207 37 0.03224 24208 38 0.02073 24209 39 0.00863 24210 40 0.03943 24211 41 -0.00738 24212 42 -0.01598 24213 43 -0.00575 24214 44 0.00787 24215 45 0.00342 24216 46 0.00088 24217 47 0.00010 24218 HQP CP calculated 24219 Entering CSDIAGM 24220 ================= 24221 IH0_CSF, ICS = 2 2 24222 24223 global array: LU_Q3[1:47,1:1], handle: -983 24224 24225 1 24226 ----------- 24227 1 -223.89030 24228 2 -224.24023 24229 3 -223.81962 24230 4 -223.34448 24231 5 -222.88095 24232 6 -222.70623 24233 7 -222.50487 24234 8 -222.32777 24235 9 -222.52152 24236 10 -222.81007 24237 11 -222.58016 24238 12 -222.92424 24239 13 -222.48073 24240 14 -222.37795 24241 15 -222.12007 24242 16 -222.51942 24243 17 -222.02138 24244 18 -221.80467 24245 19 -221.64654 24246 20 -221.47160 24247 21 -221.31110 24248 22 -221.57071 24249 23 -221.44791 24250 24 -221.28551 24251 25 -221.08451 24252 26 -221.29299 24253 27 -221.08401 24254 28 -220.89554 24255 29 -221.06464 24256 30 -220.66658 24257 31 -220.78455 24258 32 -220.64418 24259 33 -221.34447 24260 34 -221.10319 24261 35 -221.47331 24262 36 -221.01830 24263 37 -220.82141 24264 38 -221.23723 24265 39 -220.75424 24266 40 -221.56933 24267 41 -221.14161 24268 42 -220.65936 24269 43 -221.40788 24270 44 -221.61272 24271 45 -221.38224 24272 46 -221.19639 24273 47 -220.93794 24274 24275 global array: LU_Q2[1:47,1:1], handle: -984 24276 24277 1 24278 ----------- 24279 1 0.00000 24280 2 0.00000 24281 3 0.00000 24282 4 0.00000 24283 5 0.01081 24284 6 0.00264 24285 7 -0.01110 24286 8 -0.00032 24287 9 -0.03423 24288 10 -0.01606 24289 11 -0.00604 24290 12 -0.01233 24291 13 0.00803 24292 14 0.04305 24293 15 0.01748 24294 16 0.04239 24295 17 0.01376 24296 18 -0.00064 24297 19 -0.01482 24298 20 0.00975 24299 21 0.00723 24300 22 -0.00952 24301 23 0.00203 24302 24 0.00903 24303 25 0.00365 24304 26 0.00782 24305 27 -0.01062 24306 28 -0.00437 24307 29 -0.00275 24308 30 -0.00479 24309 31 0.00243 24310 32 0.00244 24311 33 0.02453 24312 34 0.01692 24313 35 -0.01190 24314 36 -0.00297 24315 37 0.00906 24316 38 0.00659 24317 39 0.00238 24318 40 0.01402 24319 41 -0.00228 24320 42 -0.00429 24321 43 -0.00193 24322 44 0.00284 24323 45 0.00114 24324 46 0.00027 24325 47 0.00003 24326 24327 global array: LU_Q2[1:47,1:1], handle: -984 24328 24329 1 24330 ----------- 24331 1 0.00000 24332 2 0.00000 24333 3 0.00000 24334 4 0.00000 24335 5 0.01081 24336 6 0.00264 24337 7 -0.01110 24338 8 -0.00032 24339 9 -0.03423 24340 10 -0.01606 24341 11 -0.00604 24342 12 -0.01233 24343 13 0.00803 24344 14 0.04305 24345 15 0.01748 24346 16 0.04239 24347 17 0.01376 24348 18 -0.00064 24349 19 -0.01482 24350 20 0.00975 24351 21 0.00723 24352 22 -0.00952 24353 23 0.00203 24354 24 0.00903 24355 25 0.00365 24356 26 0.00782 24357 27 -0.01062 24358 28 -0.00437 24359 29 -0.00275 24360 30 -0.00479 24361 31 0.00243 24362 32 0.00244 24363 33 0.02453 24364 34 0.01692 24365 35 -0.01190 24366 36 -0.00297 24367 37 0.00906 24368 38 0.00659 24369 39 0.00238 24370 40 0.01402 24371 41 -0.00228 24372 42 -0.00429 24373 43 -0.00193 24374 44 0.00284 24375 45 0.00114 24376 46 0.00027 24377 47 0.00003 24378 Diagonal HQQ is here 24379 Shift : 224.38183833724281 24380 Apres H0M1TD 24381 (HQQ - E)**-1 HQP CP 24382 24383 Information from MV7: 24384 ====================== 24385 24386 Task is SIGMA 24387 Input vector to MV7 24388 =================== 24389 MV7TEST: IATP, IBTP = 1 2 24390 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 24391 ICSM, ISSM = 1 1 24392 KCLBT, KSLBT(a) == 75429849 75429545 24393 WORK(KCLBT): 24394 24395< 1> 4 24396 Output from Z_BLKFO_FOR_CISPACE 24397 ================================ 24398 24399 Generation of blocks and batches for: 24400 Space of state: 1 24401 Symmetry of state: 1 24402 24403 NOCSF = 1 24404 ZTEST: IATP, IBTP = 1 2 24405 Number of blocks 4 24406 Number of batches 1 24407 Number of blocks per batch: 24408 24409< 1> 4 24410 Output from Z_BLKFO_FOR_CISPACE 24411 ================================ 24412 24413 Generation of blocks and batches for: 24414 Space of state: 2 24415 Symmetry of state: 1 24416 24417 NOCSF = 1 24418 ZTEST: IATP, IBTP = 1 2 24419 Number of blocks 16 24420 Number of batches 3 24421 Number of blocks per batch: 24422 24423< 1> 8 3 5 24424 KCLBT, KSLBT(b) == 8 4 24425 WORK(KCLBT): 24426 24427< 1> 8 24428 ================= 24429 RASSG3 speaking: 24430 ================= 24431 RASSG3: NBATS = 1 24432 ITASK = SIGMA 24433 Output from SBLOCK 24434 ================== 24435 IPERTOP = 0 24436 SBLOCK : ISSPC,ICSPC 1 2 24437 LUC in SBLOCK 0 24438 I12 in SBLOCK = 2 24439 Ecore = -219.12036098376865 24440 NBLOCK = 4 24441 ITASK = SIGMA 24442 In SBLOCK after SBLOCKS, IDC = 2 24443 Information from RFTTS 24444 ======================= 24445 Input vector 24446 Batch of blocks 24447 ================= 24448 24449 Number of blocks in batch 4 24450 Iasm iatp ibtp : 1 1 1 24451 ============================ 244520 1 -0.6766083338572074E-02 24453 Iasm iatp ibtp : 4 1 1 24454 ============================ 244550 1 0.1690673395549966E-01 -0.1183334557554829E-02 244560 2 -0.1183334557554829E-02 -0.1689043463382593E-01 24457 Information from RFTTS 24458 ======================= 24459 Output vector 24460 Batch of blocks 24461 ================= 24462 24463 Number of blocks in batch 4 24464 Iasm iatp ibtp : 1 1 1 24465 ============================ 244660 1 -.6766083E-02 24467 Iasm iatp ibtp : 4 1 1 24468 ============================ 244690 1 0.1690673E-01 244700 2 -.1183335E-02 -.1689043E-01 24471 24472 ======================= 24473 Information from SCDTTS 24474 ======================= 24475 Input vector 24476 Batch of blocks 24477 ================= 24478 24479 Number of blocks in batch 4 24480 Iasm iatp ibtp : 1 1 1 24481 ============================ 244820 1 -.6766083E-02 24483 Iasm iatp ibtp : 4 1 1 24484 ============================ 244850 1 0.1690673E-01 244860 2 -.1183335E-02 -.1689043E-01 24487 Output vector 24488 Batch of blocks 24489 ================= 24490 24491 Number of blocks in batch 4 24492 Iasm iatp ibtp : 1 1 1 24493 ============================ 244940 1 -.6766083E-02 24495 Iasm iatp ibtp : 4 1 1 24496 ============================ 244970 1 0.1690673E-01 244980 2 -.1673488E-02 -.1689043E-01 24499 Leaving SBLOCK 24500 24501 global array: LU_Q3[1:47,1:1], handle: -983 24502 24503 1 24504 ----------- 24505 1 -0.00677 24506 2 0.01691 24507 3 -0.00167 24508 4 -0.01689 24509 5 1.50089 24510 6 1.67561 24511 7 1.87697 24512 8 2.05407 24513 9 1.86032 24514 10 1.57177 24515 11 1.80168 24516 12 1.45760 24517 13 1.90111 24518 14 2.00389 24519 15 2.26177 24520 16 1.86242 24521 17 2.36046 24522 18 2.57717 24523 19 2.73530 24524 20 2.91024 24525 21 3.07074 24526 22 2.81113 24527 23 2.93393 24528 24 3.09633 24529 25 3.29733 24530 26 3.08885 24531 27 3.29783 24532 28 3.48630 24533 29 3.31719 24534 30 3.71526 24535 31 3.59728 24536 32 3.73766 24537 33 3.03737 24538 34 3.27865 24539 35 2.90853 24540 36 3.36354 24541 37 3.56043 24542 38 3.14461 24543 39 3.62759 24544 40 2.81250 24545 41 3.24023 24546 42 3.72247 24547 43 2.97396 24548 44 2.76912 24549 45 2.99960 24550 46 3.18545 24551 47 3.44389 24552 24553 global array: LU_Q3[1:47,1:1], handle: -983 24554 24555 1 24556 ----------- 24557 1 -0.00677 24558 2 0.01691 24559 3 -0.00167 24560 4 -0.01689 24561 5 1.50089 24562 6 1.67561 24563 7 1.87697 24564 8 2.05407 24565 9 1.86032 24566 10 1.57177 24567 11 1.80168 24568 12 1.45760 24569 13 1.90111 24570 14 2.00389 24571 15 2.26177 24572 16 1.86242 24573 17 2.36046 24574 18 2.57717 24575 19 2.73530 24576 20 2.91024 24577 21 3.07074 24578 22 2.81113 24579 23 2.93393 24580 24 3.09633 24581 25 3.29733 24582 26 3.08885 24583 27 3.29783 24584 28 3.48630 24585 29 3.31719 24586 30 3.71526 24587 31 3.59728 24588 32 3.73766 24589 33 3.03737 24590 34 3.27865 24591 35 2.90853 24592 36 3.36354 24593 37 3.56043 24594 38 3.14461 24595 39 3.62759 24596 40 2.81250 24597 41 3.24023 24598 42 3.72247 24599 43 2.97396 24600 44 2.76912 24601 45 2.99960 24602 46 3.18545 24603 47 3.44389 24604 24605 global array: LU_Q2[1:47,1:1], handle: -984 24606 24607 1 24608 ----------- 24609 1 0.00000 24610 2 0.00000 24611 3 0.00000 24612 4 0.00000 24613 5 0.01081 24614 6 0.00264 24615 7 -0.01110 24616 8 -0.00032 24617 9 -0.03423 24618 10 -0.01606 24619 11 -0.00604 24620 12 -0.01233 24621 13 0.00803 24622 14 0.04305 24623 15 0.01748 24624 16 0.04239 24625 17 0.01376 24626 18 -0.00064 24627 19 -0.01482 24628 20 0.00975 24629 21 0.00723 24630 22 -0.00952 24631 23 0.00203 24632 24 0.00903 24633 25 0.00365 24634 26 0.00782 24635 27 -0.01062 24636 28 -0.00437 24637 29 -0.00275 24638 30 -0.00479 24639 31 0.00243 24640 32 0.00244 24641 33 0.02453 24642 34 0.01692 24643 35 -0.01190 24644 36 -0.00297 24645 37 0.00906 24646 38 0.00659 24647 39 0.00238 24648 40 0.01402 24649 41 -0.00228 24650 42 -0.00429 24651 43 -0.00193 24652 44 0.00284 24653 45 0.00114 24654 46 0.00027 24655 47 0.00003 24656 Final S-vector 24657 Leaving RASSG3 24658 NSVAR elements of output vector from RASSG3 246590 1 -0.6766083338572074E-02 0.1690673395549966E-01 -0.1673487780118805E-02 -0.1689043463382593E-01 24660 24661 Output vector from MV7 24662 ===================== 24663 24664 global array: LU_Q2[1:47,1:1], handle: -984 24665 24666 1 24667 ----------- 24668 1 0.00000 24669 2 0.00000 24670 3 0.00000 24671 4 0.00000 24672 5 0.01081 24673 6 0.00264 24674 7 -0.01110 24675 8 -0.00032 24676 9 -0.03423 24677 10 -0.01606 24678 11 -0.00604 24679 12 -0.01233 24680 13 0.00803 24681 14 0.04305 24682 15 0.01748 24683 16 0.04239 24684 17 0.01376 24685 18 -0.00064 24686 19 -0.01482 24687 20 0.00975 24688 21 0.00723 24689 22 -0.00952 24690 23 0.00203 24691 24 0.00903 24692 25 0.00365 24693 26 0.00782 24694 27 -0.01062 24695 28 -0.00437 24696 29 -0.00275 24697 30 -0.00479 24698 31 0.00243 24699 32 0.00244 24700 33 0.02453 24701 34 0.01692 24702 35 -0.01190 24703 36 -0.00297 24704 37 0.00906 24705 38 0.00659 24706 39 0.00238 24707 40 0.01402 24708 41 -0.00228 24709 42 -0.00429 24710 43 -0.00193 24711 44 0.00284 24712 45 0.00114 24713 46 0.00027 24714 47 0.00003 24715 24716 global array: LU_Q3[1:47,1:1], handle: -983 24717 24718 1 24719 ----------- 24720 1 -0.00677 24721 2 0.01691 24722 3 -0.00167 24723 4 -0.01689 24724 5 1.50089 24725 6 1.67561 24726 7 1.87697 24727 8 2.05407 24728 9 1.86032 24729 10 1.57177 24730 11 1.80168 24731 12 1.45760 24732 13 1.90111 24733 14 2.00389 24734 15 2.26177 24735 16 1.86242 24736 17 2.36046 24737 18 2.57717 24738 19 2.73530 24739 20 2.91024 24740 21 3.07074 24741 22 2.81113 24742 23 2.93393 24743 24 3.09633 24744 25 3.29733 24745 26 3.08885 24746 27 3.29783 24747 28 3.48630 24748 29 3.31719 24749 30 3.71526 24750 31 3.59728 24751 32 3.73766 24752 33 3.03737 24753 34 3.27865 24754 35 2.90853 24755 36 3.36354 24756 37 3.56043 24757 38 3.14461 24758 39 3.62759 24759 40 2.81250 24760 41 3.24023 24761 42 3.72247 24762 43 2.97396 24763 44 2.76912 24764 45 2.99960 24765 46 3.18545 24766 47 3.44389 24767 24768 global array: COMVEC1[1:4,1:1], handle: -987 24769 24770 1 24771 ----------- 24772 1 -0.43179 24773 2 0.87699 24774 3 0.20369 24775 4 -0.05441 24776 24777 global array: COMVEC1[1:4,1:1], handle: -987 24778 24779 1 24780 ----------- 24781 1 -0.43179 24782 2 0.87699 24783 3 0.20369 24784 4 -0.05441 24785 HPQ (HQQ - E)**-1 HQP CP 24786 24787 Information from MV7: 24788 ====================== 24789 24790 Task is SIGMA 24791 Input vector to MV7 24792 =================== 24793 MV7TEST: IATP, IBTP = 1 2 24794 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 24795 ICSM, ISSM = 1 1 24796 KCLBT, KSLBT(a) == 75429849 75429545 24797 WORK(KCLBT): 24798 24799< 1> 8 24800 Output from Z_BLKFO_FOR_CISPACE 24801 ================================ 24802 24803 Generation of blocks and batches for: 24804 Space of state: 1 24805 Symmetry of state: 1 24806 24807 NOCSF = 1 24808 ZTEST: IATP, IBTP = 1 2 24809 Number of blocks 4 24810 Number of batches 1 24811 Number of blocks per batch: 24812 24813< 1> 4 24814 Output from Z_BLKFO_FOR_CISPACE 24815 ================================ 24816 24817 Generation of blocks and batches for: 24818 Space of state: 1 24819 Symmetry of state: 1 24820 24821 NOCSF = 1 24822 ZTEST: IATP, IBTP = 1 2 24823 Number of blocks 4 24824 Number of batches 1 24825 Number of blocks per batch: 24826 24827< 1> 4 24828 KCLBT, KSLBT(b) == 4 4 24829 WORK(KCLBT): 24830 24831< 1> 4 24832 ================= 24833 RASSG3 speaking: 24834 ================= 24835 RASSG3: NBATS = 1 24836 ITASK = SIGMA 24837 Output from SBLOCK 24838 ================== 24839 IPERTOP = 0 24840 SBLOCK : ISSPC,ICSPC 1 1 24841 LUC in SBLOCK 0 24842 I12 in SBLOCK = 2 24843 Ecore = -219.12036098376865 24844 NBLOCK = 4 24845 ITASK = SIGMA 24846 In SBLOCK after SBLOCKS, IDC = 2 24847 Information from RFTTS 24848 ======================= 24849 Input vector 24850 Batch of blocks 24851 ================= 24852 24853 Number of blocks in batch 4 24854 Iasm iatp ibtp : 1 1 1 24855 ============================ 248560 1 0.9687965317986152E+02 24857 Iasm iatp ibtp : 4 1 1 24858 ============================ 248590 1 -0.1967626881709295E+03 -0.3231951350389453E+02 248600 2 -0.3231951350389453E+02 0.1219266453423792E+02 24861 Information from RFTTS 24862 ======================= 24863 Output vector 24864 Batch of blocks 24865 ================= 24866 24867 Number of blocks in batch 4 24868 Iasm iatp ibtp : 1 1 1 24869 ============================ 248700 1 0.9687965E+02 24871 Iasm iatp ibtp : 4 1 1 24872 ============================ 248730 1 -.1967627E+03 248740 2 -.3231951E+02 0.1219266E+02 24875 24876 ======================= 24877 Information from SCDTTS 24878 ======================= 24879 Input vector 24880 Batch of blocks 24881 ================= 24882 24883 Number of blocks in batch 4 24884 Iasm iatp ibtp : 1 1 1 24885 ============================ 248860 1 0.9687965E+02 24887 Iasm iatp ibtp : 4 1 1 24888 ============================ 248890 1 -.1967627E+03 248900 2 -.3231951E+02 0.1219266E+02 24891 Output vector 24892 Batch of blocks 24893 ================= 24894 24895 Number of blocks in batch 4 24896 Iasm iatp ibtp : 1 1 1 24897 ============================ 248980 1 0.9687965E+02 24899 Iasm iatp ibtp : 4 1 1 24900 ============================ 249010 1 -.1967627E+03 249020 2 -.4570669E+02 0.1219266E+02 24903 Leaving SBLOCK 24904 24905 global array: LU_Q1[1:4,1:1], handle: -985 24906 24907 1 24908 ----------- 24909 1 96.87965 24910 2 -196.76269 24911 3 -45.70669 24912 4 12.19266 24913 24914 global array: LU_Q1[1:4,1:1], handle: -985 24915 24916 1 24917 ----------- 24918 1 96.87965 24919 2 -196.76269 24920 3 -45.70669 24921 4 12.19266 24922 24923 global array: COMVEC1[1:4,1:1], handle: -987 24924 24925 1 24926 ----------- 24927 1 -0.43179 24928 2 0.87699 24929 3 0.20369 24930 4 -0.05441 24931 Final S-vector 24932 Leaving RASSG3 24933 NSVAR elements of output vector from RASSG3 249340 1 0.9687965317986151E+02 -0.1967626881709295E+03 -0.4570669432650804E+02 0.1219266453423792E+02 24935 24936 Output vector from MV7 24937 ===================== 24938 24939 global array: LU_Q1[1:4,1:1], handle: -985 24940 24941 1 24942 ----------- 24943 1 96.87965 24944 2 -196.76269 24945 3 -45.70669 24946 4 12.19266 24947 24948 global array: COMVEC2[1:4,1:1], handle: -986 24949 24950 1 24951 ----------- 24952 1 96.88642 24953 2 -196.77959 24954 3 -45.70502 24955 4 12.20955 24956 Summary of allocated global arrays 24957----------------------------------- 24958 array 0 => double precision INT1(1764,1), handle: -1000 24959 (1:1764,1:1) -> 0 24960 array 1 => double precision INT1O(1764,1), handle: -999 24961 (1:1764,1:1) -> 0 24962 array 2 => double precision H1(1764,1), handle: -998 24963 (1:1764,1:1) -> 0 24964 array 3 => double precision H1INA(1764,1), handle: -997 24965 (1:1764,1:1) -> 0 24966 array 4 => double precision FI(1764,1), handle: -996 24967 (1:1764,1:1) -> 0 24968 array 5 => double precision FIO(1764,1), handle: -995 24969 (1:1764,1:1) -> 0 24970 array 6 => double precision FIZ(1764,1), handle: -994 24971 (1:1764,1:1) -> 0 24972 array 7 => double precision FI_AL(1764,1), handle: -993 24973 (1:1764,1:1) -> 0 24974 array 8 => double precision FI_BE(1764,1), handle: -992 24975 (1:1764,1:1) -> 0 24976 array 9 => double precision FIFA(1764,1), handle: -991 24977 (1:1764,1:1) -> 0 24978 array 10 => double precision FA(1764,1), handle: -990 24979 (1:1764,1:1) -> 0 24980 array 11 => double precision FOCK(1764,1), handle: -989 24981 (1:1764,1:1) -> 0 24982 array 12 => double precision TPAM(1764,1), handle: -988 24983 (1:1764,1:1) -> 0 24984 array 13 => double precision COMVEC1(4,1), handle: -987 24985 (1:4,1:1) -> 0 24986 array 14 => double precision COMVEC2(4,1), handle: -986 24987 (1:4,1:1) -> 0 24988 array 15 => double precision LU_Q1(4,1), handle: -985 24989 (1:4,1:1) -> 0 24990 array 16 => double precision LU_Q2(47,1), handle: -984 24991 (1:47,1:1) -> 0 24992 array 17 => double precision LU_Q3(47,1), handle: -983 24993 (1:47,1:1) -> 0 24994 24995 24996 24997 global array: COMVEC1[1:4,1:1], handle: -987 24998 24999 1 25000 ----------- 25001 1 -0.43179 25002 2 0.87699 25003 3 0.20369 25004 4 -0.05441 25005 25006 global array: COMVEC2[1:4,1:1], handle: -986 25007 25008 1 25009 ----------- 25010 1 96.88642 25011 2 -196.77959 25012 3 -45.70502 25013 4 12.20955 25014 HPP CP: 25015 Sigma vector from AKBKSIGMA: 25016 Leaving AKBKSIGMA 25017 *** VOGs REGROUP *** 25018 CB -987 25019 HCB -986 25020 KVEC3 75097489 25021 DeBuG!!! 25022 25023 global array: COMVEC1[1:4,1:1], handle: -987 25024 25025 1 25026 ----------- 25027 1 -0.43179 25028 2 0.87699 25029 3 0.20369 25030 4 -0.05441 25031 25032 global array: COMVEC1[1:4,1:1], handle: -987 25033 25034 1 25035 ----------- 25036 1 -0.43179 25037 2 0.87699 25038 3 0.20369 25039 4 -0.05441 25040 >>> CI-OPT Iter Root E g-norm g-red 1 1-0.224382E+03 0.258E-06 0.100E+01 25041 Energy: -224.381838326950 25042 Residual norm .258E-06 25043 Info from macroiteration 5 25044 ================================ 25045 SHIFT 224.38183832695032 25046 NVAR 4 25047 MXP1,MXP2,MXQ 0 0 0 25048 dbl_mb(KVEC3) -98.381344085464747 25049 int(KCLBT),int(KCLEBT),int_mb(KCLBLK),int(KCI1BT) 4 4 1 1 25050 int_mb(KCIBT) 1 25051 int(KSLBT),int(KSLEBT),int_mb(KSLBLK),int(KSI1BT) 4 4 1 1 25052 int_mb(ISPC) -4577601908528819098 25053 KCOMVEC1 -987 25054 KCOMVEC2 -986 25055 MINDV4 in action 25056 Convergence threshold for residual = 9.9999999999999995E-007 25057 Information from AKBKSIGMA 25058 ========================== 25059 25060 LUC, LUHC = 0 0 25061 NSDP, NSDQ = 4 43 25062 Input vector to AKBKSIGMA 25063 25064 Information from MV7: 25065 ====================== 25066 25067 Task is SIGMA 25068 Input vector to MV7 25069 =================== 25070 MV7TEST: IATP, IBTP = 1 2 25071 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 25072 ICSM, ISSM = 1 1 25073 KCLBT, KSLBT(a) == 75429849 75429545 25074 WORK(KCLBT): 25075 25076< 1> 4 25077 Output from Z_BLKFO_FOR_CISPACE 25078 ================================ 25079 25080 Generation of blocks and batches for: 25081 Space of state: 2 25082 Symmetry of state: 1 25083 25084 NOCSF = 1 25085 ZTEST: IATP, IBTP = 1 2 25086 Number of blocks 16 25087 Number of batches 3 25088 Number of blocks per batch: 25089 25090< 1> 8 3 5 25091 Output from Z_BLKFO_FOR_CISPACE 25092 ================================ 25093 25094 Generation of blocks and batches for: 25095 Space of state: 1 25096 Symmetry of state: 1 25097 25098 NOCSF = 1 25099 ZTEST: IATP, IBTP = 1 2 25100 Number of blocks 4 25101 Number of batches 1 25102 Number of blocks per batch: 25103 25104< 1> 4 25105 KCLBT, KSLBT(b) == 4 8 25106 WORK(KCLBT): 25107 25108< 1> 4 25109 ================= 25110 RASSG3 speaking: 25111 ================= 25112 RASSG3: NBATS = 3 25113 ITASK = SIGMA 25114 Output from SBLOCK 25115 ================== 25116 IPERTOP = 0 25117 SBLOCK : ISSPC,ICSPC 2 1 25118 LUC in SBLOCK 0 25119 I12 in SBLOCK = 2 25120 Ecore = -219.12036098376865 25121 NBLOCK = 8 25122 ITASK = SIGMA 25123 In SBLOCK after SBLOCKS, IDC = 2 25124 Information from RFTTS 25125 ======================= 25126 Input vector 25127 Batch of blocks 25128 ================= 25129 25130 Number of blocks in batch 8 25131 Iasm iatp ibtp : 1 1 1 25132 ============================ 251330 1 0.9687965317986152E+02 25134 Iasm iatp ibtp : 4 1 1 25135 ============================ 251360 1 -0.1967626881709295E+03 -0.3231951350389453E+02 251370 2 -0.3231951350389453E+02 0.1219266453423792E+02 25138 Iasm iatp ibtp : 1 2 1 25139 ============================ 251400 1 0.1146860201049895E-01 251410 2 0.3124624988537258E-02 251420 3 -0.1472994732493906E-01 251430 4 -0.4669355774039935E-03 251440 5 -0.4503054877166036E-01 25145 Iasm iatp ibtp : 4 2 1 25146 ============================ 251470 1 -0.1784940347006991E-01 0.6099560337748303E-01 251480 2 -0.7700113784734879E-02 0.2795311749932894E-01 251490 3 -0.1270788364918348E-01 0.5582263937793774E-01 251500 4 0.1079209060627739E-01 0.2296878480515746E-01 25151 Information from RFTTS 25152 ======================= 25153 Output vector 25154 Batch of blocks 25155 ================= 25156 25157 Number of blocks in batch 8 25158 Iasm iatp ibtp : 1 1 1 25159 ============================ 251600 1 0.9687965E+02 25161 Iasm iatp ibtp : 4 1 1 25162 ============================ 251630 1 -.1967627E+03 251640 2 -.3231951E+02 0.1219266E+02 25165 Iasm iatp ibtp : 1 2 1 25166 ============================ 251670 1 0.1146860201049895E-01 251680 2 0.3124624988537258E-02 251690 3 -0.1472994732493906E-01 251700 4 -0.4669355774039935E-03 251710 5 -0.4503054877166036E-01 25172 Iasm iatp ibtp : 4 2 1 25173 ============================ 251740 1 -0.1784940347006991E-01 0.6099560337748303E-01 251750 2 -0.7700113784734879E-02 0.2795311749932894E-01 251760 3 -0.1270788364918348E-01 0.5582263937793774E-01 251770 4 0.1079209060627739E-01 0.2296878480515746E-01 25178 25179 ======================= 25180 Information from SCDTTS 25181 ======================= 25182 Input vector 25183 Batch of blocks 25184 ================= 25185 25186 Number of blocks in batch 8 25187 Iasm iatp ibtp : 1 1 1 25188 ============================ 251890 1 0.9687965E+02 25190 Iasm iatp ibtp : 4 1 1 25191 ============================ 251920 1 -.1967627E+03 251930 2 -.3231951E+02 0.1219266E+02 25194 Iasm iatp ibtp : 1 2 1 25195 ============================ 251960 1 0.1146860201049895E-01 251970 2 0.3124624988537258E-02 251980 3 -0.1472994732493906E-01 251990 4 -0.4669355774039935E-03 252000 5 -0.4503054877166036E-01 25201 Iasm iatp ibtp : 4 2 1 25202 ============================ 252030 1 -0.1784940347006991E-01 0.6099560337748303E-01 252040 2 -0.7700113784734879E-02 0.2795311749932894E-01 252050 3 -0.1270788364918348E-01 0.5582263937793774E-01 252060 4 0.1079209060627739E-01 0.2296878480515746E-01 25207 Output vector 25208 Batch of blocks 25209 ================= 25210 25211 Number of blocks in batch 8 25212 Iasm iatp ibtp : 1 1 1 25213 ============================ 252140 1 0.9687965E+02 25215 Iasm iatp ibtp : 4 1 1 25216 ============================ 252170 1 -.1967627E+03 252180 2 -.4570669E+02 0.1219266E+02 25219 Iasm iatp ibtp : 1 2 1 25220 ============================ 252210 1 0.1621905250470696E-01 252220 2 0.4418887036119268E-02 252230 3 -0.2083129127997011E-01 252240 4 -0.6603466263192397E-03 252250 5 -0.6368281279398520E-01 25226 Iasm iatp ibtp : 4 2 1 25227 ============================ 252280 1 -0.2524286846764225E-01 0.8626080954156666E-01 252290 2 -0.1088960534618809E-01 0.3953167787815969E-01 252300 3 -0.1797166140573458E-01 0.7894513369574195E-01 252310 4 0.1526232090175676E-01 0.3248276698268274E-01 25232 Leaving SBLOCK 25233 Output from SBLOCK 25234 ================== 25235 IPERTOP = 0 25236 SBLOCK : ISSPC,ICSPC 2 1 25237 LUC in SBLOCK 0 25238 I12 in SBLOCK = 2 25239 Ecore = -219.12036098376865 25240 NBLOCK = 3 25241 ITASK = SIGMA 25242 In SBLOCK after SBLOCKS, IDC = 2 25243 Information from RFTTS 25244 ======================= 25245 Input vector 25246 Batch of blocks 25247 ================= 25248 25249 Number of blocks in batch 3 25250 Iasm iatp ibtp : 1 2 2 25251 ============================ 252520 1 -0.1649152647400728E-02 -0.2866367221899885E-01 0.2006615806460648E-01 0.1570062819926711E-01 25253 -0.1891819440950265E-01 252540 2 -0.2866367221899885E-01 0.5953472327428100E-02 0.1976946943807093E-01 0.8498735617068367E-02 25255 0.1707262698335243E-01 252560 3 0.2006615806460648E-01 0.1976946943807093E-01 -0.3503099161279033E-01 -0.1078091578322703E-01 25257 -0.6442693209656278E-02 252580 4 0.1570062819926711E-01 0.8498735617068367E-02 -0.1078091578322703E-01 -0.1779333755723225E-01 25259 0.6175817917069255E-02 252600 5 -0.1891819440950265E-01 0.1707262698335243E-01 -0.6442693209656278E-02 0.6175817917069255E-02 25261 0.9108965282263721E-02 25262 Information from RFTTS 25263 ======================= 25264 Output vector 25265 Batch of blocks 25266 ================= 25267 25268 Number of blocks in batch 3 25269 Iasm iatp ibtp : 1 2 2 25270 ============================ 252710 1 -.1649153E-02 252720 2 -.2866367E-01 0.5953472E-02 252730 3 0.2006616E-01 0.1976947E-01 -.3503099E-01 252740 4 0.1570063E-01 0.8498736E-02 -.1078092E-01 -.1779334E-01 252750 5 -.1891819E-01 0.1707263E-01 -.6442693E-02 0.6175818E-02 0.9108965E-02 25276 25277 25278 ======================= 25279 Information from SCDTTS 25280 ======================= 25281 Input vector 25282 Batch of blocks 25283 ================= 25284 25285 Number of blocks in batch 3 25286 Iasm iatp ibtp : 1 2 2 25287 ============================ 252880 1 -.1649153E-02 252890 2 -.2866367E-01 0.5953472E-02 252900 3 0.2006616E-01 0.1976947E-01 -.3503099E-01 252910 4 0.1570063E-01 0.8498736E-02 -.1078092E-01 -.1779334E-01 252920 5 -.1891819E-01 0.1707263E-01 -.6442693E-02 0.6175818E-02 0.9108965E-02 25293 25294 Output vector 25295 Batch of blocks 25296 ================= 25297 25298 Number of blocks in batch 3 25299 Iasm iatp ibtp : 1 2 2 25300 ============================ 253010 1 -.1649153E-02 253020 2 -.4053655E-01 0.5953472E-02 253030 3 0.2837783E-01 0.2795825E-01 -.3503099E-01 253040 4 0.2220404E-01 0.1201903E-01 -.1524652E-01 -.1779334E-01 253050 5 -.2675437E-01 0.2414434E-01 -.9111344E-02 0.8733925E-02 0.9108965E-02 25306 25307 Leaving SBLOCK 25308 Output from SBLOCK 25309 ================== 25310 IPERTOP = 0 25311 SBLOCK : ISSPC,ICSPC 2 1 25312 LUC in SBLOCK 0 25313 I12 in SBLOCK = 2 25314 Ecore = -219.12036098376865 25315 NBLOCK = 5 25316 ITASK = SIGMA 25317 In SBLOCK after SBLOCKS, IDC = 2 25318 Information from RFTTS 25319 ======================= 25320 Input vector 25321 Batch of blocks 25322 ================= 25323 25324 Number of blocks in batch 5 25325 Iasm iatp ibtp : 4 2 2 25326 ============================ 253270 1 0.7449337300565925E-01 0.3922344464587178E-01 -0.2448318768760381E-01 -0.7061583179179477E-02 25328 253290 2 0.3922344464587178E-01 0.3224184081937156E-01 0.1465769582380660E-01 0.6105369819285137E-02 25330 253310 3 -0.2448318768760381E-01 0.1465769582380660E-01 0.3942849384914898E-01 -0.5217701660056456E-02 25332 253330 4 -0.7061583179179477E-02 0.6105369819285137E-02 -0.5217701660056456E-02 -0.1598258155287717E-01 25334 25335 Iasm iatp ibtp : 1 3 1 25336 ============================ 253370 1 -0.4068841238803819E-02 25338 Iasm iatp ibtp : 4 3 1 25339 ============================ 253400 1 0.5564993278101164E-02 0.6188899695231983E-03 253410 2 0.2414931159545833E-02 0.7044809778411731E-04 25342 Information from RFTTS 25343 ======================= 25344 Output vector 25345 Batch of blocks 25346 ================= 25347 25348 Number of blocks in batch 5 25349 Iasm iatp ibtp : 4 2 2 25350 ============================ 253510 1 0.7449337E-01 253520 2 0.3922344E-01 0.3224184E-01 253530 3 -.2448319E-01 0.1465770E-01 0.3942849E-01 253540 4 -.7061583E-02 0.6105370E-02 -.5217702E-02 -.1598258E-01 25355 Iasm iatp ibtp : 1 3 1 25356 ============================ 253570 1 -0.4068841238803819E-02 25358 Iasm iatp ibtp : 4 3 1 25359 ============================ 253600 1 0.5564993278101164E-02 0.6188899695231983E-03 253610 2 0.2414931159545833E-02 0.7044809778411731E-04 25362 25363 ======================= 25364 Information from SCDTTS 25365 ======================= 25366 Input vector 25367 Batch of blocks 25368 ================= 25369 25370 Number of blocks in batch 5 25371 Iasm iatp ibtp : 4 2 2 25372 ============================ 253730 1 0.7449337E-01 253740 2 0.3922344E-01 0.3224184E-01 253750 3 -.2448319E-01 0.1465770E-01 0.3942849E-01 253760 4 -.7061583E-02 0.6105370E-02 -.5217702E-02 -.1598258E-01 25377 Iasm iatp ibtp : 1 3 1 25378 ============================ 253790 1 -0.4068841238803819E-02 25380 Iasm iatp ibtp : 4 3 1 25381 ============================ 253820 1 0.5564993278101164E-02 0.6188899695231983E-03 253830 2 0.2414931159545833E-02 0.7044809778411731E-04 25384 Output vector 25385 Batch of blocks 25386 ================= 25387 25388 Number of blocks in batch 5 25389 Iasm iatp ibtp : 4 2 2 25390 ============================ 253910 1 0.7449337E-01 253920 2 0.5547033E-01 0.3224184E-01 253930 3 -.3462446E-01 0.2072911E-01 0.3942849E-01 253940 4 -.9986587E-02 0.8634297E-02 -.7378944E-02 -.1598258E-01 25395 Iasm iatp ibtp : 1 3 1 25396 ============================ 253970 1 -0.5754210463059306E-02 25398 Iasm iatp ibtp : 4 3 1 25399 ============================ 254000 1 0.7870088968405776E-02 0.8752425885163786E-03 254010 2 0.3415228398027102E-02 0.9962865532968470E-04 25402 Leaving SBLOCK 25403 25404 global array: LU_Q2[1:47,1:1], handle: -984 25405 25406 1 25407 ----------- 25408 1 96.87965 25409 2 -196.76269 25410 3 -45.70669 25411 4 12.19266 25412 5 0.01622 25413 6 0.00442 25414 7 -0.02083 25415 8 -0.00066 25416 9 -0.06368 25417 10 -0.02524 25418 11 -0.01089 25419 12 -0.01797 25420 13 0.01526 25421 14 0.08626 25422 15 0.03953 25423 16 0.07895 25424 17 0.03248 25425 18 -0.00165 25426 19 -0.04054 25427 20 0.02838 25428 21 0.02220 25429 22 -0.02675 25430 23 0.00595 25431 24 0.02796 25432 25 0.01202 25433 26 0.02414 25434 27 -0.03503 25435 28 -0.01525 25436 29 -0.00911 25437 30 -0.01779 25438 31 0.00873 25439 32 0.00911 25440 33 0.07449 25441 34 0.05547 25442 35 -0.03462 25443 36 -0.00999 25444 37 0.03224 25445 38 0.02073 25446 39 0.00863 25447 40 0.03943 25448 41 -0.00738 25449 42 -0.01598 25450 43 -0.00575 25451 44 0.00787 25452 45 0.00342 25453 46 0.00088 25454 47 0.00010 25455 25456 global array: LU_Q2[1:47,1:1], handle: -984 25457 25458 1 25459 ----------- 25460 1 96.87965 25461 2 -196.76269 25462 3 -45.70669 25463 4 12.19266 25464 5 0.01622 25465 6 0.00442 25466 7 -0.02083 25467 8 -0.00066 25468 9 -0.06368 25469 10 -0.02524 25470 11 -0.01089 25471 12 -0.01797 25472 13 0.01526 25473 14 0.08626 25474 15 0.03953 25475 16 0.07895 25476 17 0.03248 25477 18 -0.00165 25478 19 -0.04054 25479 20 0.02838 25480 21 0.02220 25481 22 -0.02675 25482 23 0.00595 25483 24 0.02796 25484 25 0.01202 25485 26 0.02414 25486 27 -0.03503 25487 28 -0.01525 25488 29 -0.00911 25489 30 -0.01779 25490 31 0.00873 25491 32 0.00911 25492 33 0.07449 25493 34 0.05547 25494 35 -0.03462 25495 36 -0.00999 25496 37 0.03224 25497 38 0.02073 25498 39 0.00863 25499 40 0.03943 25500 41 -0.00738 25501 42 -0.01598 25502 43 -0.00575 25503 44 0.00787 25504 45 0.00342 25505 46 0.00088 25506 47 0.00010 25507 25508 global array: COMVEC1[1:4,1:1], handle: -987 25509 25510 1 25511 ----------- 25512 1 -0.43179 25513 2 0.87699 25514 3 0.20369 25515 4 -0.05441 25516 Final S-vector 25517 Leaving RASSG3 25518 NSVAR elements of output vector from RASSG3 255190 1 0.7449337300565925E-01 0.5547032738118223E-01 -0.3462445607793529E-01 -0.9986586703821335E-02 25520 25521 Output vector from MV7 25522 ===================== 25523 25524 global array: COMVEC1[1:4,1:1], handle: -987 25525 25526 1 25527 ----------- 25528 1 -0.43179 25529 2 0.87699 25530 3 0.20369 25531 4 -0.05441 25532 25533 global array: LU_Q2[1:47,1:1], handle: -984 25534 25535 1 25536 ----------- 25537 1 96.87965 25538 2 -196.76269 25539 3 -45.70669 25540 4 12.19266 25541 5 0.01622 25542 6 0.00442 25543 7 -0.02083 25544 8 -0.00066 25545 9 -0.06368 25546 10 -0.02524 25547 11 -0.01089 25548 12 -0.01797 25549 13 0.01526 25550 14 0.08626 25551 15 0.03953 25552 16 0.07895 25553 17 0.03248 25554 18 -0.00165 25555 19 -0.04054 25556 20 0.02838 25557 21 0.02220 25558 22 -0.02675 25559 23 0.00595 25560 24 0.02796 25561 25 0.01202 25562 26 0.02414 25563 27 -0.03503 25564 28 -0.01525 25565 29 -0.00911 25566 30 -0.01779 25567 31 0.00873 25568 32 0.00911 25569 33 0.07449 25570 34 0.05547 25571 35 -0.03462 25572 36 -0.00999 25573 37 0.03224 25574 38 0.02073 25575 39 0.00863 25576 40 0.03943 25577 41 -0.00738 25578 42 -0.01598 25579 43 -0.00575 25580 44 0.00787 25581 45 0.00342 25582 46 0.00088 25583 47 0.00010 25584 H(QP)P CP accomplished 25585 Copy P space terms to LU_Q1 25586 25587 global array: LU_Q1[1:4,1:1], handle: -985 25588 25589 1 25590 ----------- 25591 1 96.87965 25592 2 -196.76269 25593 3 -45.70669 25594 4 12.19266 25595 25596 global array: LU_Q2[1:47,1:1], handle: -984 25597 25598 1 25599 ----------- 25600 1 96.87965 25601 2 -196.76269 25602 3 -45.70669 25603 4 12.19266 25604 5 0.01622 25605 6 0.00442 25606 7 -0.02083 25607 8 -0.00066 25608 9 -0.06368 25609 10 -0.02524 25610 11 -0.01089 25611 12 -0.01797 25612 13 0.01526 25613 14 0.08626 25614 15 0.03953 25615 16 0.07895 25616 17 0.03248 25617 18 -0.00165 25618 19 -0.04054 25619 20 0.02838 25620 21 0.02220 25621 22 -0.02675 25622 23 0.00595 25623 24 0.02796 25624 25 0.01202 25625 26 0.02414 25626 27 -0.03503 25627 28 -0.01525 25628 29 -0.00911 25629 30 -0.01779 25630 31 0.00873 25631 32 0.00911 25632 33 0.07449 25633 34 0.05547 25634 35 -0.03462 25635 36 -0.00999 25636 37 0.03224 25637 38 0.02073 25638 39 0.00863 25639 40 0.03943 25640 41 -0.00738 25641 42 -0.01598 25642 43 -0.00575 25643 44 0.00787 25644 45 0.00342 25645 46 0.00088 25646 47 0.00010 25647 HQP CP calculated 25648 Entering CSDIAGM 25649 ================= 25650 IH0_CSF, ICS = 2 2 25651 25652 global array: LU_Q3[1:47,1:1], handle: -983 25653 25654 1 25655 ----------- 25656 1 -223.89030 25657 2 -224.24023 25658 3 -223.81962 25659 4 -223.34448 25660 5 -222.88095 25661 6 -222.70623 25662 7 -222.50487 25663 8 -222.32777 25664 9 -222.52152 25665 10 -222.81007 25666 11 -222.58016 25667 12 -222.92424 25668 13 -222.48073 25669 14 -222.37795 25670 15 -222.12007 25671 16 -222.51942 25672 17 -222.02138 25673 18 -221.80467 25674 19 -221.64654 25675 20 -221.47160 25676 21 -221.31110 25677 22 -221.57071 25678 23 -221.44791 25679 24 -221.28551 25680 25 -221.08451 25681 26 -221.29299 25682 27 -221.08401 25683 28 -220.89554 25684 29 -221.06464 25685 30 -220.66658 25686 31 -220.78455 25687 32 -220.64418 25688 33 -221.34447 25689 34 -221.10319 25690 35 -221.47331 25691 36 -221.01830 25692 37 -220.82141 25693 38 -221.23723 25694 39 -220.75424 25695 40 -221.56933 25696 41 -221.14161 25697 42 -220.65936 25698 43 -221.40788 25699 44 -221.61272 25700 45 -221.38224 25701 46 -221.19639 25702 47 -220.93794 25703 25704 global array: LU_Q2[1:47,1:1], handle: -984 25705 25706 1 25707 ----------- 25708 1 0.00000 25709 2 0.00000 25710 3 0.00000 25711 4 0.00000 25712 5 0.01081 25713 6 0.00264 25714 7 -0.01110 25715 8 -0.00032 25716 9 -0.03423 25717 10 -0.01606 25718 11 -0.00604 25719 12 -0.01233 25720 13 0.00803 25721 14 0.04305 25722 15 0.01748 25723 16 0.04239 25724 17 0.01376 25725 18 -0.00064 25726 19 -0.01482 25727 20 0.00975 25728 21 0.00723 25729 22 -0.00952 25730 23 0.00203 25731 24 0.00903 25732 25 0.00365 25733 26 0.00782 25734 27 -0.01062 25735 28 -0.00437 25736 29 -0.00275 25737 30 -0.00479 25738 31 0.00243 25739 32 0.00244 25740 33 0.02453 25741 34 0.01692 25742 35 -0.01190 25743 36 -0.00297 25744 37 0.00906 25745 38 0.00659 25746 39 0.00238 25747 40 0.01402 25748 41 -0.00228 25749 42 -0.00429 25750 43 -0.00193 25751 44 0.00284 25752 45 0.00114 25753 46 0.00027 25754 47 0.00003 25755 25756 global array: LU_Q2[1:47,1:1], handle: -984 25757 25758 1 25759 ----------- 25760 1 0.00000 25761 2 0.00000 25762 3 0.00000 25763 4 0.00000 25764 5 0.01081 25765 6 0.00264 25766 7 -0.01110 25767 8 -0.00032 25768 9 -0.03423 25769 10 -0.01606 25770 11 -0.00604 25771 12 -0.01233 25772 13 0.00803 25773 14 0.04305 25774 15 0.01748 25775 16 0.04239 25776 17 0.01376 25777 18 -0.00064 25778 19 -0.01482 25779 20 0.00975 25780 21 0.00723 25781 22 -0.00952 25782 23 0.00203 25783 24 0.00903 25784 25 0.00365 25785 26 0.00782 25786 27 -0.01062 25787 28 -0.00437 25788 29 -0.00275 25789 30 -0.00479 25790 31 0.00243 25791 32 0.00244 25792 33 0.02453 25793 34 0.01692 25794 35 -0.01190 25795 36 -0.00297 25796 37 0.00906 25797 38 0.00659 25798 39 0.00238 25799 40 0.01402 25800 41 -0.00228 25801 42 -0.00429 25802 43 -0.00193 25803 44 0.00284 25804 45 0.00114 25805 46 0.00027 25806 47 0.00003 25807 Diagonal HQQ is here 25808 Shift : 224.38183832695032 25809 Apres H0M1TD 25810 (HQQ - E)**-1 HQP CP 25811 25812 Information from MV7: 25813 ====================== 25814 25815 Task is SIGMA 25816 Input vector to MV7 25817 =================== 25818 MV7TEST: IATP, IBTP = 1 2 25819 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 25820 ICSM, ISSM = 1 1 25821 KCLBT, KSLBT(a) == 75429849 75429545 25822 WORK(KCLBT): 25823 25824< 1> 4 25825 Output from Z_BLKFO_FOR_CISPACE 25826 ================================ 25827 25828 Generation of blocks and batches for: 25829 Space of state: 1 25830 Symmetry of state: 1 25831 25832 NOCSF = 1 25833 ZTEST: IATP, IBTP = 1 2 25834 Number of blocks 4 25835 Number of batches 1 25836 Number of blocks per batch: 25837 25838< 1> 4 25839 Output from Z_BLKFO_FOR_CISPACE 25840 ================================ 25841 25842 Generation of blocks and batches for: 25843 Space of state: 2 25844 Symmetry of state: 1 25845 25846 NOCSF = 1 25847 ZTEST: IATP, IBTP = 1 2 25848 Number of blocks 16 25849 Number of batches 3 25850 Number of blocks per batch: 25851 25852< 1> 8 3 5 25853 KCLBT, KSLBT(b) == 8 4 25854 WORK(KCLBT): 25855 25856< 1> 8 25857 ================= 25858 RASSG3 speaking: 25859 ================= 25860 RASSG3: NBATS = 1 25861 ITASK = SIGMA 25862 Output from SBLOCK 25863 ================== 25864 IPERTOP = 0 25865 SBLOCK : ISSPC,ICSPC 1 2 25866 LUC in SBLOCK 0 25867 I12 in SBLOCK = 2 25868 Ecore = -219.12036098376865 25869 NBLOCK = 4 25870 ITASK = SIGMA 25871 In SBLOCK after SBLOCKS, IDC = 2 25872 Information from RFTTS 25873 ======================= 25874 Input vector 25875 Batch of blocks 25876 ================= 25877 25878 Number of blocks in batch 4 25879 Iasm iatp ibtp : 1 1 1 25880 ============================ 258810 1 -0.6766083365385723E-02 25882 Iasm iatp ibtp : 4 1 1 25883 ============================ 258840 1 0.1690673403650852E-01 -0.1183334566536549E-02 258850 2 -0.1183334566536549E-02 -0.1689043472717364E-01 25886 Information from RFTTS 25887 ======================= 25888 Output vector 25889 Batch of blocks 25890 ================= 25891 25892 Number of blocks in batch 4 25893 Iasm iatp ibtp : 1 1 1 25894 ============================ 258950 1 -.6766083E-02 25896 Iasm iatp ibtp : 4 1 1 25897 ============================ 258980 1 0.1690673E-01 258990 2 -.1183335E-02 -.1689043E-01 25900 25901 ======================= 25902 Information from SCDTTS 25903 ======================= 25904 Input vector 25905 Batch of blocks 25906 ================= 25907 25908 Number of blocks in batch 4 25909 Iasm iatp ibtp : 1 1 1 25910 ============================ 259110 1 -.6766083E-02 25912 Iasm iatp ibtp : 4 1 1 25913 ============================ 259140 1 0.1690673E-01 259150 2 -.1183335E-02 -.1689043E-01 25916 Output vector 25917 Batch of blocks 25918 ================= 25919 25920 Number of blocks in batch 4 25921 Iasm iatp ibtp : 1 1 1 25922 ============================ 259230 1 -.6766083E-02 25924 Iasm iatp ibtp : 4 1 1 25925 ============================ 259260 1 0.1690673E-01 259270 2 -.1673488E-02 -.1689043E-01 25928 Leaving SBLOCK 25929 25930 global array: LU_Q3[1:47,1:1], handle: -983 25931 25932 1 25933 ----------- 25934 1 -0.00677 25935 2 0.01691 25936 3 -0.00167 25937 4 -0.01689 25938 5 1.50089 25939 6 1.67561 25940 7 1.87697 25941 8 2.05407 25942 9 1.86032 25943 10 1.57177 25944 11 1.80168 25945 12 1.45760 25946 13 1.90111 25947 14 2.00389 25948 15 2.26177 25949 16 1.86242 25950 17 2.36046 25951 18 2.57717 25952 19 2.73530 25953 20 2.91024 25954 21 3.07074 25955 22 2.81113 25956 23 2.93393 25957 24 3.09633 25958 25 3.29733 25959 26 3.08885 25960 27 3.29783 25961 28 3.48630 25962 29 3.31719 25963 30 3.71526 25964 31 3.59728 25965 32 3.73766 25966 33 3.03737 25967 34 3.27865 25968 35 2.90853 25969 36 3.36354 25970 37 3.56043 25971 38 3.14461 25972 39 3.62759 25973 40 2.81250 25974 41 3.24023 25975 42 3.72247 25976 43 2.97396 25977 44 2.76912 25978 45 2.99960 25979 46 3.18545 25980 47 3.44389 25981 25982 global array: LU_Q3[1:47,1:1], handle: -983 25983 25984 1 25985 ----------- 25986 1 -0.00677 25987 2 0.01691 25988 3 -0.00167 25989 4 -0.01689 25990 5 1.50089 25991 6 1.67561 25992 7 1.87697 25993 8 2.05407 25994 9 1.86032 25995 10 1.57177 25996 11 1.80168 25997 12 1.45760 25998 13 1.90111 25999 14 2.00389 26000 15 2.26177 26001 16 1.86242 26002 17 2.36046 26003 18 2.57717 26004 19 2.73530 26005 20 2.91024 26006 21 3.07074 26007 22 2.81113 26008 23 2.93393 26009 24 3.09633 26010 25 3.29733 26011 26 3.08885 26012 27 3.29783 26013 28 3.48630 26014 29 3.31719 26015 30 3.71526 26016 31 3.59728 26017 32 3.73766 26018 33 3.03737 26019 34 3.27865 26020 35 2.90853 26021 36 3.36354 26022 37 3.56043 26023 38 3.14461 26024 39 3.62759 26025 40 2.81250 26026 41 3.24023 26027 42 3.72247 26028 43 2.97396 26029 44 2.76912 26030 45 2.99960 26031 46 3.18545 26032 47 3.44389 26033 26034 global array: LU_Q2[1:47,1:1], handle: -984 26035 26036 1 26037 ----------- 26038 1 0.00000 26039 2 0.00000 26040 3 0.00000 26041 4 0.00000 26042 5 0.01081 26043 6 0.00264 26044 7 -0.01110 26045 8 -0.00032 26046 9 -0.03423 26047 10 -0.01606 26048 11 -0.00604 26049 12 -0.01233 26050 13 0.00803 26051 14 0.04305 26052 15 0.01748 26053 16 0.04239 26054 17 0.01376 26055 18 -0.00064 26056 19 -0.01482 26057 20 0.00975 26058 21 0.00723 26059 22 -0.00952 26060 23 0.00203 26061 24 0.00903 26062 25 0.00365 26063 26 0.00782 26064 27 -0.01062 26065 28 -0.00437 26066 29 -0.00275 26067 30 -0.00479 26068 31 0.00243 26069 32 0.00244 26070 33 0.02453 26071 34 0.01692 26072 35 -0.01190 26073 36 -0.00297 26074 37 0.00906 26075 38 0.00659 26076 39 0.00238 26077 40 0.01402 26078 41 -0.00228 26079 42 -0.00429 26080 43 -0.00193 26081 44 0.00284 26082 45 0.00114 26083 46 0.00027 26084 47 0.00003 26085 Final S-vector 26086 Leaving RASSG3 26087 NSVAR elements of output vector from RASSG3 260880 1 -0.6766083365385723E-02 0.1690673403650852E-01 -0.1673487792820876E-02 -0.1689043472717364E-01 26089 26090 Output vector from MV7 26091 ===================== 26092 26093 global array: LU_Q2[1:47,1:1], handle: -984 26094 26095 1 26096 ----------- 26097 1 0.00000 26098 2 0.00000 26099 3 0.00000 26100 4 0.00000 26101 5 0.01081 26102 6 0.00264 26103 7 -0.01110 26104 8 -0.00032 26105 9 -0.03423 26106 10 -0.01606 26107 11 -0.00604 26108 12 -0.01233 26109 13 0.00803 26110 14 0.04305 26111 15 0.01748 26112 16 0.04239 26113 17 0.01376 26114 18 -0.00064 26115 19 -0.01482 26116 20 0.00975 26117 21 0.00723 26118 22 -0.00952 26119 23 0.00203 26120 24 0.00903 26121 25 0.00365 26122 26 0.00782 26123 27 -0.01062 26124 28 -0.00437 26125 29 -0.00275 26126 30 -0.00479 26127 31 0.00243 26128 32 0.00244 26129 33 0.02453 26130 34 0.01692 26131 35 -0.01190 26132 36 -0.00297 26133 37 0.00906 26134 38 0.00659 26135 39 0.00238 26136 40 0.01402 26137 41 -0.00228 26138 42 -0.00429 26139 43 -0.00193 26140 44 0.00284 26141 45 0.00114 26142 46 0.00027 26143 47 0.00003 26144 26145 global array: LU_Q3[1:47,1:1], handle: -983 26146 26147 1 26148 ----------- 26149 1 -0.00677 26150 2 0.01691 26151 3 -0.00167 26152 4 -0.01689 26153 5 1.50089 26154 6 1.67561 26155 7 1.87697 26156 8 2.05407 26157 9 1.86032 26158 10 1.57177 26159 11 1.80168 26160 12 1.45760 26161 13 1.90111 26162 14 2.00389 26163 15 2.26177 26164 16 1.86242 26165 17 2.36046 26166 18 2.57717 26167 19 2.73530 26168 20 2.91024 26169 21 3.07074 26170 22 2.81113 26171 23 2.93393 26172 24 3.09633 26173 25 3.29733 26174 26 3.08885 26175 27 3.29783 26176 28 3.48630 26177 29 3.31719 26178 30 3.71526 26179 31 3.59728 26180 32 3.73766 26181 33 3.03737 26182 34 3.27865 26183 35 2.90853 26184 36 3.36354 26185 37 3.56043 26186 38 3.14461 26187 39 3.62759 26188 40 2.81250 26189 41 3.24023 26190 42 3.72247 26191 43 2.97396 26192 44 2.76912 26193 45 2.99960 26194 46 3.18545 26195 47 3.44389 26196 26197 global array: COMVEC1[1:4,1:1], handle: -987 26198 26199 1 26200 ----------- 26201 1 -0.43179 26202 2 0.87699 26203 3 0.20369 26204 4 -0.05441 26205 26206 global array: COMVEC1[1:4,1:1], handle: -987 26207 26208 1 26209 ----------- 26210 1 -0.43179 26211 2 0.87699 26212 3 0.20369 26213 4 -0.05441 26214 HPQ (HQQ - E)**-1 HQP CP 26215 26216 Information from MV7: 26217 ====================== 26218 26219 Task is SIGMA 26220 Input vector to MV7 26221 =================== 26222 MV7TEST: IATP, IBTP = 1 2 26223 TEST, MV7: LCSBLK, LBLOCK, MXSOOB = 0 25 25 26224 ICSM, ISSM = 1 1 26225 KCLBT, KSLBT(a) == 75429849 75429545 26226 WORK(KCLBT): 26227 26228< 1> 8 26229 Output from Z_BLKFO_FOR_CISPACE 26230 ================================ 26231 26232 Generation of blocks and batches for: 26233 Space of state: 1 26234 Symmetry of state: 1 26235 26236 NOCSF = 1 26237 ZTEST: IATP, IBTP = 1 2 26238 Number of blocks 4 26239 Number of batches 1 26240 Number of blocks per batch: 26241 26242< 1> 4 26243 Output from Z_BLKFO_FOR_CISPACE 26244 ================================ 26245 26246 Generation of blocks and batches for: 26247 Space of state: 1 26248 Symmetry of state: 1 26249 26250 NOCSF = 1 26251 ZTEST: IATP, IBTP = 1 2 26252 Number of blocks 4 26253 Number of batches 1 26254 Number of blocks per batch: 26255 26256< 1> 4 26257 KCLBT, KSLBT(b) == 4 4 26258 WORK(KCLBT): 26259 26260< 1> 4 26261 ================= 26262 RASSG3 speaking: 26263 ================= 26264 RASSG3: NBATS = 1 26265 ITASK = SIGMA 26266 Output from SBLOCK 26267 ================== 26268 IPERTOP = 0 26269 SBLOCK : ISSPC,ICSPC 1 1 26270 LUC in SBLOCK 0 26271 I12 in SBLOCK = 2 26272 Ecore = -219.12036098376865 26273 NBLOCK = 4 26274 ITASK = SIGMA 26275 In SBLOCK after SBLOCKS, IDC = 2 26276 Information from RFTTS 26277 ======================= 26278 Input vector 26279 Batch of blocks 26280 ================= 26281 26282 Number of blocks in batch 4 26283 Iasm iatp ibtp : 1 1 1 26284 ============================ 262850 1 0.9687965317986152E+02 26286 Iasm iatp ibtp : 4 1 1 26287 ============================ 262880 1 -0.1967626881709295E+03 -0.3231951350389453E+02 262890 2 -0.3231951350389453E+02 0.1219266453423792E+02 26290 Information from RFTTS 26291 ======================= 26292 Output vector 26293 Batch of blocks 26294 ================= 26295 26296 Number of blocks in batch 4 26297 Iasm iatp ibtp : 1 1 1 26298 ============================ 262990 1 0.9687965E+02 26300 Iasm iatp ibtp : 4 1 1 26301 ============================ 263020 1 -.1967627E+03 263030 2 -.3231951E+02 0.1219266E+02 26304 26305 ======================= 26306 Information from SCDTTS 26307 ======================= 26308 Input vector 26309 Batch of blocks 26310 ================= 26311 26312 Number of blocks in batch 4 26313 Iasm iatp ibtp : 1 1 1 26314 ============================ 263150 1 0.9687965E+02 26316 Iasm iatp ibtp : 4 1 1 26317 ============================ 263180 1 -.1967627E+03 263190 2 -.3231951E+02 0.1219266E+02 26320 Output vector 26321 Batch of blocks 26322 ================= 26323 26324 Number of blocks in batch 4 26325 Iasm iatp ibtp : 1 1 1 26326 ============================ 263270 1 0.9687965E+02 26328 Iasm iatp ibtp : 4 1 1 26329 ============================ 263300 1 -.1967627E+03 263310 2 -.4570669E+02 0.1219266E+02 26332 Leaving SBLOCK 26333 26334 global array: LU_Q1[1:4,1:1], handle: -985 26335 26336 1 26337 ----------- 26338 1 96.87965 26339 2 -196.76269 26340 3 -45.70669 26341 4 12.19266 26342 26343 global array: LU_Q1[1:4,1:1], handle: -985 26344 26345 1 26346 ----------- 26347 1 96.87965 26348 2 -196.76269 26349 3 -45.70669 26350 4 12.19266 26351 26352 global array: COMVEC1[1:4,1:1], handle: -987 26353 26354 1 26355 ----------- 26356 1 -0.43179 26357 2 0.87699 26358 3 0.20369 26359 4 -0.05441 26360 Final S-vector 26361 Leaving RASSG3 26362 NSVAR elements of output vector from RASSG3 263630 1 0.9687965317986151E+02 -0.1967626881709295E+03 -0.4570669432650804E+02 0.1219266453423792E+02 26364 26365 Output vector from MV7 26366 ===================== 26367 26368 global array: LU_Q1[1:4,1:1], handle: -985 26369 26370 1 26371 ----------- 26372 1 96.87965 26373 2 -196.76269 26374 3 -45.70669 26375 4 12.19266 26376 26377 global array: COMVEC2[1:4,1:1], handle: -986 26378 26379 1 26380 ----------- 26381 1 96.88642 26382 2 -196.77959 26383 3 -45.70502 26384 4 12.20955 26385 Summary of allocated global arrays 26386----------------------------------- 26387 array 0 => double precision INT1(1764,1), handle: -1000 26388 (1:1764,1:1) -> 0 26389 array 1 => double precision INT1O(1764,1), handle: -999 26390 (1:1764,1:1) -> 0 26391 array 2 => double precision H1(1764,1), handle: -998 26392 (1:1764,1:1) -> 0 26393 array 3 => double precision H1INA(1764,1), handle: -997 26394 (1:1764,1:1) -> 0 26395 array 4 => double precision FI(1764,1), handle: -996 26396 (1:1764,1:1) -> 0 26397 array 5 => double precision FIO(1764,1), handle: -995 26398 (1:1764,1:1) -> 0 26399 array 6 => double precision FIZ(1764,1), handle: -994 26400 (1:1764,1:1) -> 0 26401 array 7 => double precision FI_AL(1764,1), handle: -993 26402 (1:1764,1:1) -> 0 26403 array 8 => double precision FI_BE(1764,1), handle: -992 26404 (1:1764,1:1) -> 0 26405 array 9 => double precision FIFA(1764,1), handle: -991 26406 (1:1764,1:1) -> 0 26407 array 10 => double precision FA(1764,1), handle: -990 26408 (1:1764,1:1) -> 0 26409 array 11 => double precision FOCK(1764,1), handle: -989 26410 (1:1764,1:1) -> 0 26411 array 12 => double precision TPAM(1764,1), handle: -988 26412 (1:1764,1:1) -> 0 26413 array 13 => double precision COMVEC1(4,1), handle: -987 26414 (1:4,1:1) -> 0 26415 array 14 => double precision COMVEC2(4,1), handle: -986 26416 (1:4,1:1) -> 0 26417 array 15 => double precision LU_Q1(4,1), handle: -985 26418 (1:4,1:1) -> 0 26419 array 16 => double precision LU_Q2(47,1), handle: -984 26420 (1:47,1:1) -> 0 26421 array 17 => double precision LU_Q3(47,1), handle: -983 26422 (1:47,1:1) -> 0 26423 26424 26425 26426 global array: COMVEC1[1:4,1:1], handle: -987 26427 26428 1 26429 ----------- 26430 1 -0.43179 26431 2 0.87699 26432 3 0.20369 26433 4 -0.05441 26434 26435 global array: COMVEC2[1:4,1:1], handle: -986 26436 26437 1 26438 ----------- 26439 1 96.88642 26440 2 -196.77959 26441 3 -45.70502 26442 4 12.20955 26443 HPP CP: 26444 Sigma vector from AKBKSIGMA: 26445 Leaving AKBKSIGMA 26446 *** VOGs REGROUP *** 26447 CB -987 26448 HCB -986 26449 KVEC3 75097489 26450 DeBuG!!! 26451 >>> CI-OPT Iter Root E g-norm g-red 1 1-0.224382E+03 0.258E-06 0.100E+01 26452 Energy: -224.381838327035 26453 Residual norm .258E-06 26454 AKBK procedure converged 26455 26456 Iter Residual norm Energy 26457 =============================== 26458 1 .662E-13 -224.381987611904 26459 2 .429E-13 -224.381837092616 26460 3 .255E-06 -224.381838337243 26461 4 .258E-06 -224.381838326950 26462 5 .258E-06 -224.381838327035 26463 Final, final, final orbitals: 26464 MO - AO transformation matrix 26465 ------------------------------ 26466 26467 MO's with symmetry 1 26468 26469 1 2 3 4 5 6 7 8 9 10 26470 0.002 1.000 0.000 -0.002 0.006 -0.010 0.015 0.147 0.102 -0.171 26471 -0.000 0.001 0.555 -0.773 -0.269 -0.033 -0.284 0.596 0.486 -0.932 26472 0.003 -0.001 -0.130 -0.070 -0.150 0.087 -0.613 -1.506 -0.532 0.840 26473 0.000 0.002 0.201 0.131 0.578 0.126 -0.711 0.775 0.823 0.701 26474 -0.000 -0.001 -0.104 -0.173 0.184 0.909 0.258 -0.289 0.989 -0.767 26475 0.001 -0.002 -0.071 -0.037 -0.080 0.046 -0.585 -1.615 -1.023 -0.959 26476 -0.000 0.001 0.030 0.035 -0.004 0.032 0.223 0.468 -1.069 1.251 26477 0.000 0.000 -0.020 -0.013 -0.006 0.018 -0.006 -0.002 -0.035 -0.018 26478 -0.000 0.000 -0.004 0.003 -0.020 -0.004 -0.016 0.025 -0.009 0.018 26479 0.000 -0.000 -0.018 -0.003 -0.024 0.005 -0.011 0.045 -0.015 -0.006 26480 1.001 -0.003 -0.001 0.008 -0.002 -0.003 -0.005 0.028 -0.013 -0.171 26481 0.002 0.000 0.747 0.622 -0.069 0.146 0.504 0.308 -0.072 -0.856 26482 -0.004 0.001 -0.082 0.065 -0.009 0.116 0.923 1.001 0.274 1.486 26483 0.003 0.000 0.147 -0.277 0.681 -0.452 0.562 -0.990 0.466 0.583 26484 -0.003 0.000 -0.019 0.043 -0.017 -0.017 0.428 1.822 -0.328 -0.801 26485 0.000 0.000 0.001 -0.007 0.027 0.014 0.011 -0.042 0.017 0.003 26486 0.000 0.000 -0.019 0.004 -0.003 0.027 0.029 -0.103 -0.031 -0.068 26487 11 12 13 14 15 16 17 26488 0.472 0.501 0.044 0.023 0.094 0.140 0.242 26489 2.260 2.122 0.124 -0.009 0.475 0.506 0.771 26490 -2.128 -3.858 -0.546 -0.628 -0.354 -1.385 -2.217 26491 -0.036 -0.099 -0.140 -0.285 0.303 -0.098 -0.300 26492 -0.404 -0.104 0.138 0.221 -0.185 0.036 0.174 26493 0.198 -1.126 -0.087 -0.150 -0.258 -0.648 -0.833 26494 0.700 0.624 0.073 -0.089 0.201 0.072 0.498 26495 -0.136 0.070 -0.343 0.013 0.600 -0.084 0.883 26496 0.042 -0.171 0.313 0.514 0.484 0.669 -0.121 26497 -0.075 0.028 0.335 -0.628 -0.133 0.653 0.502 26498 0.298 -0.739 -0.189 -0.320 0.147 -0.227 -0.344 26499 1.353 -3.077 -0.782 -1.388 0.713 -0.782 -1.084 26500 -1.304 5.442 1.253 1.987 -0.606 1.960 3.163 26501 0.469 -0.106 0.033 -0.253 0.243 0.030 0.266 26502 -0.849 1.130 0.305 0.667 -0.272 0.817 0.650 26503 -0.006 0.032 -0.703 0.034 -0.221 0.694 -0.250 26504 -0.164 0.201 -0.018 -0.424 0.518 -0.085 -0.905 26505 26506 MO's with symmetry 2 26507 26508 1 2 3 4 5 6 7 26509 0.558 -0.965 -0.872 0.917 0.054 -0.062 -0.077 26510 -0.048 0.086 0.915 -1.628 0.000 0.122 0.344 26511 0.029 0.009 -0.024 0.014 -0.573 -0.242 0.828 26512 0.017 0.005 -0.019 0.030 -0.058 0.967 0.291 26513 0.736 0.668 -1.098 -0.846 0.113 -0.001 0.068 26514 -0.019 0.085 1.168 1.582 0.007 -0.121 -0.433 26515 -0.027 -0.010 0.032 0.027 0.744 -0.102 0.694 26516 26517 MO's with symmetry 3 26518 26519 1 2 3 4 5 26520 0.988 -1.380 0.089 0.043 -0.030 26521 0.026 1.764 0.066 -0.061 0.209 26522 0.020 -0.032 -0.475 -0.634 0.641 26523 0.012 -0.002 -0.391 0.773 0.520 26524 -0.033 0.009 0.666 -0.008 0.808 26525 26526 MO's with symmetry 4 26527 26528 1 2 3 4 5 6 7 8 9 10 26529 1.000 -0.001 -0.001 0.000 -0.006 0.098 -0.010 -0.058 -0.785 0.052 26530 0.002 0.887 0.430 -0.020 0.375 0.630 -0.163 -0.271 -3.435 0.336 26531 -0.003 -0.054 0.137 -0.000 0.797 0.560 -0.024 1.090 5.209 0.205 26532 0.002 0.138 -0.438 0.725 0.455 -0.853 0.408 0.901 -0.305 0.438 26533 -0.001 -0.126 0.539 0.709 -0.471 -0.009 -1.211 0.593 -0.001 -0.138 26534 -0.003 -0.014 0.035 0.025 0.586 1.504 -0.766 -1.026 1.390 -0.253 26535 0.001 0.024 -0.052 0.012 -0.475 -0.548 1.638 -1.297 -0.792 -0.133 26536 0.000 -0.018 0.033 -0.003 0.018 -0.100 -0.053 -0.031 0.083 0.289 26537 0.000 0.001 -0.003 -0.017 -0.017 -0.010 -0.014 -0.081 -0.031 0.744 26538 -0.000 -0.013 0.019 -0.017 0.002 -0.061 -0.041 -0.119 0.135 0.056 26539 -0.000 -0.396 0.576 -0.135 0.838 -0.999 -0.316 -0.659 -0.218 -0.421 26540 -0.001 0.106 -0.075 0.049 0.790 2.209 0.101 1.715 1.838 0.954 26541 0.000 -0.034 0.025 -0.028 -0.030 0.021 -0.121 -0.105 0.116 0.475 26542 11 12 13 26543 0.089 -0.210 -0.279 26544 0.445 -0.914 -0.918 26545 -0.240 1.403 2.452 26546 0.339 -0.202 0.266 26547 -0.021 0.222 -0.166 26548 -0.353 0.473 0.809 26549 -0.128 -0.562 -0.592 26550 -0.477 -0.646 -0.720 26551 -0.121 0.652 -0.195 26552 0.815 -0.078 -0.679 26553 -0.210 0.325 0.392 26554 0.468 0.367 1.240 26555 0.235 -0.388 1.015 26556 26557 26558 26559 *************************** 26560 * * 26561 * Summary of calculations * 26562 * * 26563 *************************** 26564 26565 Space Form of calc. E(final) Error norm Converged? 26566 --------------------------------------------------------------- 26567 1 MCSCF -224.363944817907 0.12966E-03 + 26568 2 AKBKCI -224.381838327035 0.25842E-06 + 26569 26570 Information about COPVEC calls: 26571 =============================== 26572 26573 Number of calls = .951E+05 26574 Number of R*8 words copied = .141E+08 26575 26576 Information about MATML7 calls: 26577 ================================ 26578 26579 Number of calls= 177364.00000000000 26580 Number of flops executed = .560E+09 26581 Average row length of C = .107E+02 26582 Average column length of C = .119E+02 26583 Average number of operations per element of C = .280E+02 26584 Average number of operations per per call = .316E+04 26585 Number of seconds spent in MATML7 = .220E+00 26586 Average MFLOPS = .254E+04 26587 ======== 26588 MATCG: 26589 ======== 26590 26591 Number of calls = 1473 26592 Number of operations = .391E+04 26593 26594 ======== 26595 MATCAS: 26596 ======== 26597 26598 Number of calls = 993 26599 Number of operations = .165E+04 26600 26601 ============ 26602 ADD_SKAIIB: 26603 ============ 26604 26605 Number of calls = 2436 26606 Number of operations = .535E+04 26607 26608 ============ 26609 GET_CKAJJB: 26610 ============ 26611 26612 Number of calls = 2442 26613 Number of operations = .448E+04 26614 26615 ========== 26616 COPVEC: 26617 ========== 26618 26619 Number of calls = 95051 26620 Number of operations = .141E+08 26621 26622 ========== 26623 SETVEC: 26624 ========== 26625 26626 Number of calls = 126891 26627 Number of operations = .205E+08 26628 26629 ========== 26630 SCALVE: 26631 ========== 26632 26633 Number of calls = 2568 26634 Number of operations = .107E+06 26635 26636 ======== 26637 TRPMT: 26638 ======== 26639 26640 Number of calls = 1329 26641 Number of operations = .379E+07 26642 26643 ======================= 26644 I/O traffic (R*8) words 26645 ======================= 26646 26647 Number of words written by TODSCP =.000E+00 26648 Number of words written by TODSC =.000E+00 26649---------------------------------------------- 26650 Number of words written by TODSC* =.000E+00 26651---------------------------------------------- 26652 26653 Number of words read by FRMDSC =.000E+00 26654 Number of words read by FRMDSC2 =.000E+00 26655 Number of words read by FRMDSCE =.000E+00 26656 Number of words read by FRMDSCO =.000E+00 26657---------------------------------------------- 26658 Number of words read by FRMDSC* =.000E+00 26659---------------------------------------------- 26660 26661 ROUTINE CALLS CPU I/O 26662 REST 1 0.02 0.00 26663 STRTY 1 0.00 0.00 26664 GNOCCL 1 0.00 0.00 26665 STRIN 1 0.00 0.00 26666 STIN2 1 0.00 0.00 26667 SPGPA 1 0.00 0.00 26668 LCISP 1 0.00 0.00 26669 NGASD 8 0.00 0.00 26670 MO1 1 0.00 0.00 26671 MO1GA 1 0.00 0.00 26672 MO2 1 1.21 0.00 26673 MO2GA 1 0.11 0.00 26674 TRAIN 23 0.24 0.00 26675 GETIN 44744 0.08 0.00 26676 gin2a 44744 0.10 0.00 26677 MCSCF 1 0.00 0.00 26678 ORBTR 33 0.02 0.00 26679 gasci 12 0.00 0.00 26680 CIDIA 24 0.15 0.00 26681 GETST 1188 0.00 0.00 26682 CIEIG 17 0.00 0.00 26683 MINDV 17 0.03 0.00 26684 MV7 81 0.01 0.00 26685 RASSG 81 0.00 0.00 26686 SBLOK 105 0.02 0.00 26687 SBLOS 105 0.01 0.00 26688 GSTBL 612 0.00 0.00 26689 SDCMR 306 0.00 0.00 26690 tr3g2 258 0.00 0.00 26691 RSSBE 516 0.00 0.00 26692 RS2B2 516 0.00 0.00 26693 SKICK 1500 0.00 0.00 26694 SKAII 2436 0.00 0.00 26695 RS1 234 0.00 0.00 26696 ADAST 1368 0.00 0.00 26697 RS2A 234 0.00 0.00 26698 BB2A4 138 0.00 0.00 26699 gdgop 234 0.00 0.00 26700 H0M1T 40 0.00 0.00 26701 DENSI 12 0.00 0.00 26702 GASDN 12 0.00 0.00 26703 GSDN2 48 0.00 0.00 26704 GSBD1 48 0.00 0.00 26705 GSBDA 48 0.00 0.00 26706 ADADS 240 0.00 0.00 26707 MATCG 120 0.00 0.00 26708 GSD2N 48 0.00 0.00 26709 enden 32 0.02 0.00 26710 fmats 11 0.01 0.00 26711 ORBHE 10 0.03 0.00 26712 EIS_D 10 0.04 0.00 26713 e1frf 11 0.00 0.00 26714 AKBKCT 1 0.00 0.00 26715 AKBKSI 12 0.00 0.00 26716 BB2A3 48 0.00 0.00 26717 BB2A2 48 0.00 0.00 26718 CSDIAM 12 0.00 0.00 26719 26720 Total time in above routines: .210E+01 26721MA usage statistics: 26722 26723 allocation statistics: 26724 heap stack 26725 ---- ----- 26726 current number of blocks 0 0 26727 maximum number of blocks 138 117 26728 current total bytes 0 0 26729 maximum total bytes 3162512 22510056 26730 maximum total K-bytes 3163 22511 26731 maximum total M-bytes 4 23 26732 26733 calls per routine: 26734 161 MA_alloc_get 26735 164 MA_allocate_heap 26736 954 MA_chop_stack 26737 164 MA_free_heap 26738 0 MA_free_heap_piece 26739 8054 MA_get_index 26740 5 MA_get_mbase 26741 0 MA_get_next_memhandle 26742 0 MA_get_numalign 26743 37 MA_get_pointer 26744 1 MA_init 26745 0 MA_initialized 26746 0 MA_init_memhandle_iterator 26747 342 MA_inquire_avail 26748 1 MA_inquire_heap 26749 0 MA_inquire_heap_check_stack 26750 0 MA_inquire_heap_no_partition 26751 3 MA_inquire_stack 26752 0 MA_inquire_stack_check_heap 26753 0 MA_inquire_stack_no_partition 26754 3194 MA_pop_stack 26755 1 MA_print_stats 26756 7890 MA_push_get 26757 7921 MA_push_stack 26758 3 MA_set_auto_verify 26759 1 MA_set_error_print 26760 3 MA_set_hard_fail 26761 1 MA_set_numalign 26762 4812 MA_sizeof 26763 31 MA_sizeof_overhead 26764 0 MA_summarize_allocated_blocks 26765 0 MA_trace 26766 31333 MA_verify_allocator_stuff 26767 26768 Task times cpu: 2.5s wall: 2.5s 26769 Summary of allocated global arrays 26770----------------------------------- 26771 No active global arrays 26772 26773 26774 26775 GA Statistics for process 0 26776 ------------------------------ 26777 26778 create destroy get put acc scatter gather read&inc 26779calls: 877 877 1.38e+05 8737 4.03e+05 0 0 4.32e+04 26780number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 26781bytes total: 1.09e+07 8.45e+06 1.05e+07 0.00e+00 0.00e+00 3.46e+05 26782bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 26783Max memory consumed for GA by this process: 12940712 bytes 26784MA_summarize_allocated_blocks: starting scan ... 26785MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 26786MA usage statistics: 26787 26788 allocation statistics: 26789 heap stack 26790 ---- ----- 26791 current number of blocks 0 0 26792 maximum number of blocks 138 117 26793 current total bytes 0 0 26794 maximum total bytes 3162512 22510056 26795 maximum total K-bytes 3163 22511 26796 maximum total M-bytes 4 23 26797 26798 26799 NWChem Input Module 26800 ------------------- 26801 26802 26803 26804 26805 26806 CITATION 26807 -------- 26808 Please cite the following reference when publishing 26809 results obtained with NWChem: 26810 26811 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 26812 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 26813 E. Apra, T.L. Windus, W.A. de Jong 26814 "NWChem: a comprehensive and scalable open-source 26815 solution for large scale molecular simulations" 26816 Comput. Phys. Commun. 181, 1477 (2010) 26817 doi:10.1016/j.cpc.2010.04.018 26818 26819 AUTHORS 26820 ------- 26821 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 26822 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 26823 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 26824 S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, 26825 F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, 26826 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 26827 P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, 26828 D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, 26829 A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, 26830 A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, 26831 H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, 26832 K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, 26833 H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, 26834 A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, 26835 R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 26836 K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 26837 A. T. Wong, Z. Zhang. 26838 26839 Total times cpu: 3.5s wall: 3.5s 26840