1 # # LATTE started at : 12: 4 on 6/ 8/2018 2 3 # WARNING: variable VERBOSE= is missing. I will use a default value instead ... 4 # WARNING: variable MIXER= is missing. I will use a default value instead ... 5 # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... 6 # WARNING: variable FREEZE= is missing. I will use a default value instead ... 7 # WARNING: variable LIBINIT= is missing. I will use a default value instead ... 8 9 10 ############### PARAMETERS USED FOR THIS RUN ################ 11 # CONTROL{ 12 # xControl= 1 13 # DEBUGON= 0 14 # FERMIM= 6 15 # CGORLIB= 1 16 # NORECS= 1 17 # ENTROPYKIND= 1 18 # PPOTON= 1 19 # VDWON= 0 20 # SPINON= 0 21 # ELECTRO= 1 22 # ELECMETH= 0 23 # MAXSCF= 500 24 # MINSP2ITER= 22 25 # FULLQCONV= 0 26 # QITER= 0 27 # ORDERNMOL= 0 28 # SPARSEON= 0 29 # THRESHOLDON= 1 30 # FILLINSTOP= 100 31 # BLKSZ= 4 32 # MSPARSE= 3000 33 # LCNON= 0 34 # LCNITER= 4 35 # RELAX= 1 36 # MAXITER= 100 37 # MDON= 0 38 # PBCON= 0 39 # RESTART= 0 40 # CHARGE= 0 41 # XBO= 1 42 # XBODISON= 1 43 # XBODISORDER= 5 44 # NGPU= 2 45 # KON= 0 46 # COMPFORCE= 1 47 # DOSFIT= 0 48 # INTS2FIT= 1 49 # NFITSTEP= 5000 50 # QFIT= 0 51 # PPFITON= 0 52 # ALLFITON= 0 53 # PPSTEP= 500 54 # BISTEP= 500 55 # PP2FIT= 2 56 # BINT2FIT= 6 57 # PPNMOL= 10 58 # PPNGEOM= 200 59 # PARREP= 0 60 # VERBOSE= 1 61 # MIXER= 0 62 # RESTARTLIB= 0 63 # FREEZE= 0 64 # CGTOL= 9.9999999999999995E-007 65 # KBT= 0.20000000000000001 66 # SPINTOL= 1.0000000000000000E-004 67 # ELEC_ETOL= 1.0000000000000000E-003 68 # ELEC_QTOL= 1.0000000000000000E-004 69 # COULACC= 9.9999999999999995E-007 70 # COULCUT= -500.00000000000000 71 # COULR1= 500.00000000000000 72 # BREAKTOL= 9.9999999999999998E-013 73 # QMIX= 0.25000000000000000 74 # SPINMIX= 0.25000000000000000 75 # MDMIX= 0.25000000000000000 76 # NUMTHRESH= 9.9999999999999995E-007 77 # CHTOL= 1.0000000000000000E-002 78 # SKIN= 1.0000000000000000 79 # RLXFTOL= 1.0000000000000001E-005 80 # BETA= 1000.0000000000000 81 # MCSIGMA= 0.20000000000000001 82 # PPBETA= 1000.0000000000000 83 # PPSIGMA= 1.0000000000000000E-002 84 # ER= 1.0000000000000000 85 # JobName=MyJob 86 # BASISTYPE=NONORTHO 87 # SP2CONV=REL 88 # RELAXTYPE=SD 89 # PARAMPATH=TiO2.params 90 # COORDSFILE=Ti2O4.dat 91 # LIBINIT= F 92 # } 93 94 #FYI: d or f orbitals detected so we're using the 95 #slower, general SK expansions 96 ZSP{ } 97 98 WARNING: variable BMLType= is missing. I will use a default value instead ... 99 WARNING: variable Verbose= is missing. I will use a default value instead ... 100 WARNING: variable NFirst= is missing. I will use a default value instead ... 101 WARNING: variable NRefI= is missing. I will use a default value instead ... 102 WARNING: variable NRefF= is missing. I will use a default value instead ... 103 WARNING: variable MDim= is missing. I will use a default value instead ... 104 WARNING: variable NumthreshI= is missing. I will use a default value instead ... 105 WARNING: variable NumthreshF= is missing. I will use a default value instead ... 106 WARNING: variable ZSP= is missing. I will use a default value instead ... 107 WARNING: variable Int= is missing. I will use a default value instead ... 108 109 110 ############### Parameters used for this run ################ 111 Verbose= 0 112 NFirst= 10 113 NRefI= 3 114 NRefF= 1 115 MDim= -1 116 NumthreshI= 9.9999999392252903E-009 117 NumthreshF= 9.9999997473787516E-006 118 BMLType=Dense 119 ZSP= F 120 Int= T 121 122 IGENX = 1 123 Time for S diag = 5.00000000E+00 ms 124# Iteration Max. Force Total Energy Pressure 125 Time for ORTHOMYH = 0.0000000000000000 126 In BOEVECSPRG ... 127 In get_density_t ... 128 In GETDELTAQ ... 129 SCF ITER = 1 130 Time for ORTHOMYH = 0.0000000000000000 131 In BOEVECSPRG ... 132 In get_density_t ... 133 SCF error (MAXDQ) = 6.3554712065649790 134 SCF ITER = 2 135 Time for ORTHOMYH = 0.0000000000000000 136 In BOEVECSPRG ... 137 In get_density_t ... 138 SCF error (MAXDQ) = 0.93974826882736295 139 SCF ITER = 3 140 Time for ORTHOMYH = 0.0000000000000000 141 In BOEVECSPRG ... 142 In get_density_t ... 143 SCF error (MAXDQ) = 0.11923892538608860 144 SCF ITER = 4 145 Time for ORTHOMYH = 0.0000000000000000 146 In BOEVECSPRG ... 147 In get_density_t ... 148 SCF error (MAXDQ) = 2.1879244520923158E-002 149 SCF ITER = 5 150 Time for ORTHOMYH = 0.0000000000000000 151 In BOEVECSPRG ... 152 In get_density_t ... 153 SCF error (MAXDQ) = 4.7887612409412972E-003 154 SCF ITER = 6 155 Time for ORTHOMYH = 0.0000000000000000 156 In BOEVECSPRG ... 157 In get_density_t ... 158 SCF error (MAXDQ) = 7.6456389912493705E-004 159 SCF ITER = 7 160 Time for ORTHOMYH = 0.0000000000000000 161 In BOEVECSPRG ... 162 In get_density_t ... 163 SCF error (MAXDQ) = 1.7979762188780057E-004 164 SCF ITER = 8 165 Time for ORTHOMYH = 0.0000000000000000 166 In BOEVECSPRG ... 167 In get_density_t ... 168 SCF error (MAXDQ) = 2.5512528858517847E-005 169 1 2.89860 -35.0931399273 0.07 170 IGENX = 2 171 Time for S diag = 0.00000000E+00 ms 172 Time for ORTHOMYH = 0.0000000000000000 173 In BOEVECSPRG ... 174 In get_density_t ... 175 In GETDELTAQ ... 176 SCF ITER = 1 177 Time for ORTHOMYH = 0.0000000000000000 178 In BOEVECSPRG ... 179 In get_density_t ... 180 SCF error (MAXDQ) = 6.4354611341572463 181 SCF ITER = 2 182 Time for ORTHOMYH = 0.0000000000000000 183 In BOEVECSPRG ... 184 In get_density_t ... 185 SCF error (MAXDQ) = 0.94945692602150755 186 SCF ITER = 3 187 Time for ORTHOMYH = 0.0000000000000000 188 In BOEVECSPRG ... 189 In get_density_t ... 190 SCF error (MAXDQ) = 0.12245847580288105 191 SCF ITER = 4 192 Time for ORTHOMYH = 0.0000000000000000 193 In BOEVECSPRG ... 194 In get_density_t ... 195 SCF error (MAXDQ) = 2.1806748616102545E-002 196 SCF ITER = 5 197 Time for ORTHOMYH = 0.0000000000000000 198 In BOEVECSPRG ... 199 In get_density_t ... 200 SCF error (MAXDQ) = 4.6992446359873652E-003 201 SCF ITER = 6 202 Time for ORTHOMYH = 0.0000000000000000 203 In BOEVECSPRG ... 204 In get_density_t ... 205 SCF error (MAXDQ) = 7.0420550740912802E-004 206 SCF ITER = 7 207 Time for ORTHOMYH = 0.0000000000000000 208 In BOEVECSPRG ... 209 In get_density_t ... 210 SCF error (MAXDQ) = 1.6988118565675059E-004 211 SCF ITER = 8 212 Time for ORTHOMYH = 0.0000000000000000 213 In BOEVECSPRG ... 214 In get_density_t ... 215 SCF error (MAXDQ) = 2.3500893548300539E-005 216 2 2.68137 -35.1356675068 0.06 217 IGENX = 3 218 Time for S diag = 0.00000000E+00 ms 219 Time for ORTHOMYH = 0.0000000000000000 220 In BOEVECSPRG ... 221 In get_density_t ... 222 In GETDELTAQ ... 223 SCF ITER = 1 224 Time for ORTHOMYH = 0.0000000000000000 225 In BOEVECSPRG ... 226 In get_density_t ... 227 SCF error (MAXDQ) = 6.5067028815304289 228 SCF ITER = 2 229 Time for ORTHOMYH = 0.0000000000000000 230 In BOEVECSPRG ... 231 In get_density_t ... 232 SCF error (MAXDQ) = 0.95716544968804096 233 SCF ITER = 3 234 Time for ORTHOMYH = 0.0000000000000000 235 In BOEVECSPRG ... 236 In get_density_t ... 237 SCF error (MAXDQ) = 0.12488750389687930 238 SCF ITER = 4 239 Time for ORTHOMYH = 0.0000000000000000 240 In BOEVECSPRG ... 241 In get_density_t ... 242 SCF error (MAXDQ) = 2.1677885020651932E-002 243 SCF ITER = 5 244 Time for ORTHOMYH = 0.0000000000000000 245 In BOEVECSPRG ... 246 In get_density_t ... 247 SCF error (MAXDQ) = 4.5910332643723795E-003 248 SCF ITER = 6 249 Time for ORTHOMYH = 0.0000000000000000 250 In BOEVECSPRG ... 251 In get_density_t ... 252 SCF error (MAXDQ) = 6.4881131351313126E-004 253 SCF ITER = 7 254 Time for ORTHOMYH = 0.0000000000000000 255 In BOEVECSPRG ... 256 In get_density_t ... 257 SCF error (MAXDQ) = 1.6066349745236241E-004 258 SCF ITER = 8 259 Time for ORTHOMYH = 0.0000000000000000 260 In BOEVECSPRG ... 261 In get_density_t ... 262 SCF error (MAXDQ) = 2.1742112704892236E-005 263 3 2.48339 -35.1714981385 0.05 264 IGENX = 4 265 Time for S diag = 0.00000000E+00 ms 266 Time for ORTHOMYH = 0.0000000000000000 267 In BOEVECSPRG ... 268 In get_density_t ... 269 In GETDELTAQ ... 270 SCF ITER = 1 271 Time for ORTHOMYH = 0.0000000000000000 272 In BOEVECSPRG ... 273 In get_density_t ... 274 SCF error (MAXDQ) = 6.5702573136443725 275 SCF ITER = 2 276 Time for ORTHOMYH = 0.0000000000000000 277 In BOEVECSPRG ... 278 In get_density_t ... 279 SCF error (MAXDQ) = 0.96326535161136762 280 SCF ITER = 3 281 Time for ORTHOMYH = 0.0000000000000000 282 In BOEVECSPRG ... 283 In get_density_t ... 284 SCF error (MAXDQ) = 0.12670266628292626 285 SCF ITER = 4 286 Time for ORTHOMYH = 0.0000000000000000 287 In BOEVECSPRG ... 288 In get_density_t ... 289 SCF error (MAXDQ) = 2.1519151031464512E-002 290 SCF ITER = 5 291 Time for ORTHOMYH = 0.0000000000000000 292 In BOEVECSPRG ... 293 In get_density_t ... 294 SCF error (MAXDQ) = 4.4717331379707792E-003 295 SCF ITER = 6 296 Time for ORTHOMYH = 0.0000000000000000 297 In BOEVECSPRG ... 298 In get_density_t ... 299 SCF error (MAXDQ) = 5.9931236364119123E-004 300 SCF ITER = 7 301 Time for ORTHOMYH = 0.0000000000000000 302 In BOEVECSPRG ... 303 In get_density_t ... 304 SCF error (MAXDQ) = 1.5208420613999074E-004 305 SCF ITER = 8 306 Time for ORTHOMYH = 0.0000000000000000 307 In BOEVECSPRG ... 308 In get_density_t ... 309 SCF error (MAXDQ) = 2.0196271454386849E-005 310 4 2.30276 -35.2018662152 0.04 311 IGENX = 5 312 Time for S diag = 0.00000000E+00 ms 313 Time for ORTHOMYH = 0.0000000000000000 314 In BOEVECSPRG ... 315 In get_density_t ... 316 In GETDELTAQ ... 317 SCF ITER = 1 318 Time for ORTHOMYH = 0.0000000000000000 319 In BOEVECSPRG ... 320 In get_density_t ... 321 SCF error (MAXDQ) = 6.6270336326671702 322 SCF ITER = 2 323 Time for ORTHOMYH = 0.0000000000000000 324 In BOEVECSPRG ... 325 In get_density_t ... 326 SCF error (MAXDQ) = 0.96806853906405921 327 SCF ITER = 3 328 Time for ORTHOMYH = 0.0000000000000000 329 In BOEVECSPRG ... 330 In get_density_t ... 331 SCF error (MAXDQ) = 0.12804504219861723 332 SCF ITER = 4 333 Time for ORTHOMYH = 0.0000000000000000 334 In BOEVECSPRG ... 335 In get_density_t ... 336 SCF error (MAXDQ) = 2.1347782676053084E-002 337 SCF ITER = 5 338 Time for ORTHOMYH = 0.0000000000000000 339 In BOEVECSPRG ... 340 In get_density_t ... 341 SCF error (MAXDQ) = 4.3470237378687715E-003 342 SCF ITER = 6 343 Time for ORTHOMYH = 0.0000000000000000 344 In BOEVECSPRG ... 345 In get_density_t ... 346 SCF error (MAXDQ) = 5.6812558011598568E-004 347 SCF ITER = 7 348 Time for ORTHOMYH = 0.0000000000000000 349 In BOEVECSPRG ... 350 In get_density_t ... 351 SCF error (MAXDQ) = 1.4407121836002013E-004 352 SCF ITER = 8 353 Time for ORTHOMYH = 0.0000000000000000 354 In BOEVECSPRG ... 355 In get_density_t ... 356 SCF error (MAXDQ) = 1.8825463972804712E-005 357 5 2.13778 -35.2277665920 0.04 358 IGENX = 6 359 Time for S diag = 0.00000000E+00 ms 360 Time for ORTHOMYH = 1.0000000000000000 361 In BOEVECSPRG ... 362 In get_density_t ... 363 In GETDELTAQ ... 364 SCF ITER = 1 365 Time for ORTHOMYH = 0.0000000000000000 366 In BOEVECSPRG ... 367 In get_density_t ... 368 SCF error (MAXDQ) = 6.6778128547652136 369 SCF ITER = 2 370 Time for ORTHOMYH = 0.0000000000000000 371 In BOEVECSPRG ... 372 In get_density_t ... 373 SCF error (MAXDQ) = 0.97182346356622129 374 SCF ITER = 3 375 Time for ORTHOMYH = 0.0000000000000000 376 In BOEVECSPRG ... 377 In get_density_t ... 378 SCF error (MAXDQ) = 0.12902601902148314 379 SCF ITER = 4 380 Time for ORTHOMYH = 0.0000000000000000 381 In BOEVECSPRG ... 382 In get_density_t ... 383 SCF error (MAXDQ) = 2.1174628164896570E-002 384 SCF ITER = 5 385 Time for ORTHOMYH = 0.0000000000000000 386 In BOEVECSPRG ... 387 In get_density_t ... 388 SCF error (MAXDQ) = 4.2211269560580300E-003 389 SCF ITER = 6 390 Time for ORTHOMYH = 0.0000000000000000 391 In BOEVECSPRG ... 392 In get_density_t ... 393 SCF error (MAXDQ) = 5.4161437583205574E-004 394 SCF ITER = 7 395 Time for ORTHOMYH = 0.0000000000000000 396 In BOEVECSPRG ... 397 In get_density_t ... 398 SCF error (MAXDQ) = 1.3656377455839586E-004 399 SCF ITER = 8 400 Time for ORTHOMYH = 0.0000000000000000 401 In BOEVECSPRG ... 402 In get_density_t ... 403 SCF error (MAXDQ) = 1.7598073220936872E-005 404 6 1.98700 -35.2500036997 0.03 405 IGENX = 7 406 Time for S diag = 0.00000000E+00 ms 407 Time for ORTHOMYH = 0.0000000000000000 408 In BOEVECSPRG ... 409 In get_density_t ... 410 In GETDELTAQ ... 411 SCF ITER = 1 412 Time for ORTHOMYH = 0.0000000000000000 413 In BOEVECSPRG ... 414 In get_density_t ... 415 SCF error (MAXDQ) = 6.7232767264075708 416 SCF ITER = 2 417 Time for ORTHOMYH = 0.0000000000000000 418 In BOEVECSPRG ... 419 In get_density_t ... 420 SCF error (MAXDQ) = 0.97472833272066706 421 SCF ITER = 3 422 Time for ORTHOMYH = 0.0000000000000000 423 In BOEVECSPRG ... 424 In get_density_t ... 425 SCF error (MAXDQ) = 0.12973278747334094 426 SCF ITER = 4 427 Time for ORTHOMYH = 0.0000000000000000 428 In BOEVECSPRG ... 429 In get_density_t ... 430 SCF error (MAXDQ) = 2.1006214930211820E-002 431 SCF ITER = 5 432 Time for ORTHOMYH = 0.0000000000000000 433 In BOEVECSPRG ... 434 In get_density_t ... 435 SCF error (MAXDQ) = 4.0971498300337306E-003 436 SCF ITER = 6 437 Time for ORTHOMYH = 0.0000000000000000 438 In BOEVECSPRG ... 439 In get_density_t ... 440 SCF error (MAXDQ) = 5.1679764989764898E-004 441 SCF ITER = 7 442 Time for ORTHOMYH = 0.0000000000000000 443 In BOEVECSPRG ... 444 In get_density_t ... 445 SCF error (MAXDQ) = 1.2951989343545911E-004 446 SCF ITER = 8 447 Time for ORTHOMYH = 0.0000000000000000 448 In BOEVECSPRG ... 449 In get_density_t ... 450 SCF error (MAXDQ) = 1.6489718886458782E-005 451 7 1.84911 -35.2692299462 0.02 452 IGENX = 8 453 Time for S diag = 0.00000000E+00 ms 454 Time for ORTHOMYH = 0.0000000000000000 455 In BOEVECSPRG ... 456 In get_density_t ... 457 In GETDELTAQ ... 458 SCF ITER = 1 459 Time for ORTHOMYH = 0.0000000000000000 460 In BOEVECSPRG ... 461 In get_density_t ... 462 SCF error (MAXDQ) = 6.7640111263160652 463 SCF ITER = 2 464 Time for ORTHOMYH = 0.0000000000000000 465 In BOEVECSPRG ... 466 In get_density_t ... 467 SCF error (MAXDQ) = 0.97694169321827706 468 SCF ITER = 3 469 Time for ORTHOMYH = 0.0000000000000000 470 In BOEVECSPRG ... 471 In get_density_t ... 472 SCF error (MAXDQ) = 0.13023313652873036 473 SCF ITER = 4 474 Time for ORTHOMYH = 0.0000000000000000 475 In BOEVECSPRG ... 476 In get_density_t ... 477 SCF error (MAXDQ) = 2.0846204499645693E-002 478 SCF ITER = 5 479 Time for ORTHOMYH = 0.0000000000000000 480 In BOEVECSPRG ... 481 In get_density_t ... 482 SCF error (MAXDQ) = 3.9773396375438752E-003 483 SCF ITER = 6 484 Time for ORTHOMYH = 0.0000000000000000 485 In BOEVECSPRG ... 486 In get_density_t ... 487 SCF error (MAXDQ) = 4.9376594221467451E-004 488 SCF ITER = 7 489 Time for ORTHOMYH = 0.0000000000000000 490 In BOEVECSPRG ... 491 In get_density_t ... 492 SCF error (MAXDQ) = 1.2291536969510908E-004 493 SCF ITER = 8 494 Time for ORTHOMYH = 0.0000000000000000 495 In BOEVECSPRG ... 496 In get_density_t ... 497 SCF error (MAXDQ) = 1.5482595006388600E-005 498 8 1.72299 -35.2859758888 0.02 499 IGENX = 9 500 Time for S diag = 0.00000000E+00 ms 501 Time for ORTHOMYH = 0.0000000000000000 502 In BOEVECSPRG ... 503 In get_density_t ... 504 In GETDELTAQ ... 505 SCF ITER = 1 506 Time for ORTHOMYH = 0.0000000000000000 507 In BOEVECSPRG ... 508 In get_density_t ... 509 SCF error (MAXDQ) = 6.8005102924383536 510 SCF ITER = 2 511 Time for ORTHOMYH = 0.0000000000000000 512 In BOEVECSPRG ... 513 In get_density_t ... 514 SCF error (MAXDQ) = 0.97859079919024550 515 SCF ITER = 3 516 Time for ORTHOMYH = 0.0000000000000000 517 In BOEVECSPRG ... 518 In get_density_t ... 519 SCF error (MAXDQ) = 0.13057947177349094 520 SCF ITER = 4 521 Time for ORTHOMYH = 0.0000000000000000 522 In BOEVECSPRG ... 523 In get_density_t ... 524 SCF error (MAXDQ) = 2.0696398613351152E-002 525 SCF ITER = 5 526 Time for ORTHOMYH = 1.0000000000000000 527 In BOEVECSPRG ... 528 In get_density_t ... 529 SCF error (MAXDQ) = 3.8632772550672989E-003 530 SCF ITER = 6 531 Time for ORTHOMYH = 0.0000000000000000 532 In BOEVECSPRG ... 533 In get_density_t ... 534 SCF error (MAXDQ) = 4.7254684133213321E-004 535 SCF ITER = 7 536 Time for ORTHOMYH = 0.0000000000000000 537 In BOEVECSPRG ... 538 In get_density_t ... 539 SCF error (MAXDQ) = 1.1673937403433587E-004 540 SCF ITER = 8 541 Time for ORTHOMYH = 0.0000000000000000 542 In BOEVECSPRG ... 543 In get_density_t ... 544 SCF error (MAXDQ) = 1.4564183904886008E-005 545 9 1.60753 -35.3006740546 0.01 546 IGENX = 10 547 Time for S diag = 0.00000000E+00 ms 548 Time for ORTHOMYH = 0.0000000000000000 549 In BOEVECSPRG ... 550 In get_density_t ... 551 In GETDELTAQ ... 552 SCF ITER = 1 553 Time for ORTHOMYH = 0.0000000000000000 554 In BOEVECSPRG ... 555 In get_density_t ... 556 SCF error (MAXDQ) = 6.8332191984502337 557 SCF ITER = 2 558 Time for ORTHOMYH = 0.0000000000000000 559 In BOEVECSPRG ... 560 In get_density_t ... 561 SCF error (MAXDQ) = 0.97977818072826139 562 SCF ITER = 3 563 Time for ORTHOMYH = 0.0000000000000000 564 In BOEVECSPRG ... 565 In get_density_t ... 566 SCF error (MAXDQ) = 0.13081209820638429 567 SCF ITER = 4 568 Time for ORTHOMYH = 0.0000000000000000 569 In BOEVECSPRG ... 570 In get_density_t ... 571 SCF error (MAXDQ) = 2.0557424255513546E-002 572 SCF ITER = 5 573 Time for ORTHOMYH = 0.0000000000000000 574 In BOEVECSPRG ... 575 In get_density_t ... 576 SCF error (MAXDQ) = 3.7560261688358576E-003 577 SCF ITER = 6 578 Time for ORTHOMYH = 0.0000000000000000 579 In BOEVECSPRG ... 580 In get_density_t ... 581 SCF error (MAXDQ) = 4.5312465961944159E-004 582 SCF ITER = 7 583 Time for ORTHOMYH = 0.0000000000000000 584 In BOEVECSPRG ... 585 In get_density_t ... 586 SCF error (MAXDQ) = 1.1098935721520764E-004 587 SCF ITER = 8 588 Time for ORTHOMYH = 0.0000000000000000 589 In BOEVECSPRG ... 590 In get_density_t ... 591 SCF error (MAXDQ) = 1.3725873695580315E-005 592 10 1.50182 -35.3136778337 0.01 593 IGENX = 11 594 Time for S diag = 0.00000000E+00 ms 595 Time for ORTHOMYH = 0.0000000000000000 596 In BOEVECSPRG ... 597 In get_density_t ... 598 In GETDELTAQ ... 599 SCF ITER = 1 600 Time for ORTHOMYH = 0.0000000000000000 601 In BOEVECSPRG ... 602 In get_density_t ... 603 SCF error (MAXDQ) = 6.8625290573485334 604 SCF ITER = 2 605 Time for ORTHOMYH = 0.0000000000000000 606 In BOEVECSPRG ... 607 In get_density_t ... 608 SCF error (MAXDQ) = 0.98058678138657362 609 SCF ITER = 3 610 Time for ORTHOMYH = 0.0000000000000000 611 In BOEVECSPRG ... 612 In get_density_t ... 613 SCF error (MAXDQ) = 0.13096185788785897 614 SCF ITER = 4 615 Time for ORTHOMYH = 0.0000000000000000 616 In BOEVECSPRG ... 617 In get_density_t ... 618 SCF error (MAXDQ) = 2.0429193052356021E-002 619 SCF ITER = 5 620 Time for ORTHOMYH = 1.0000000000000000 621 In BOEVECSPRG ... 622 In get_density_t ... 623 SCF error (MAXDQ) = 3.6562488835802931E-003 624 SCF ITER = 6 625 Time for ORTHOMYH = 0.0000000000000000 626 In BOEVECSPRG ... 627 In get_density_t ... 628 SCF error (MAXDQ) = 4.3545389817117863E-004 629 SCF ITER = 7 630 Time for ORTHOMYH = 0.0000000000000000 631 In BOEVECSPRG ... 632 In get_density_t ... 633 SCF error (MAXDQ) = 1.0566655093635635E-004 634 SCF ITER = 8 635 Time for ORTHOMYH = 0.0000000000000000 636 In BOEVECSPRG ... 637 In get_density_t ... 638 SCF error (MAXDQ) = 1.2961728897198377E-005 639 11 1.40502 -35.3252765298 0.01 640 IGENX = 12 641 Time for S diag = 0.00000000E+00 ms 642 Time for ORTHOMYH = 0.0000000000000000 643 In BOEVECSPRG ... 644 In get_density_t ... 645 In GETDELTAQ ... 646 SCF ITER = 1 647 Time for ORTHOMYH = 0.0000000000000000 648 In BOEVECSPRG ... 649 In get_density_t ... 650 SCF error (MAXDQ) = 6.8887853640312180 651 SCF ITER = 2 652 Time for ORTHOMYH = 0.0000000000000000 653 In BOEVECSPRG ... 654 In get_density_t ... 655 SCF error (MAXDQ) = 0.98108397288905935 656 SCF ITER = 3 657 Time for ORTHOMYH = 0.0000000000000000 658 In BOEVECSPRG ... 659 In get_density_t ... 660 SCF error (MAXDQ) = 0.13105222589770282 661 SCF ITER = 4 662 Time for ORTHOMYH = 0.0000000000000000 663 In BOEVECSPRG ... 664 In get_density_t ... 665 SCF error (MAXDQ) = 2.0311204376250780E-002 666 SCF ITER = 5 667 Time for ORTHOMYH = 0.0000000000000000 668 In BOEVECSPRG ... 669 In get_density_t ... 670 SCF error (MAXDQ) = 3.5642987849884289E-003 671 SCF ITER = 6 672 Time for ORTHOMYH = 0.0000000000000000 673 In BOEVECSPRG ... 674 In get_density_t ... 675 SCF error (MAXDQ) = 4.1946869843184631E-004 676 SCF ITER = 7 677 Time for ORTHOMYH = 0.0000000000000000 678 In BOEVECSPRG ... 679 In get_density_t ... 680 SCF error (MAXDQ) = 1.0077254139317926E-004 681 SCF ITER = 8 682 Time for ORTHOMYH = 0.0000000000000000 683 In BOEVECSPRG ... 684 In get_density_t ... 685 SCF error (MAXDQ) = 1.2267505547502999E-005 686 12 1.31640 -35.3357074015 0.00 687 IGENX = 13 688 Time for S diag = 0.00000000E+00 ms 689 Time for ORTHOMYH = 0.0000000000000000 690 In BOEVECSPRG ... 691 In get_density_t ... 692 In GETDELTAQ ... 693 SCF ITER = 1 694 Time for ORTHOMYH = 0.0000000000000000 695 In BOEVECSPRG ... 696 In get_density_t ... 697 SCF error (MAXDQ) = 6.9122944959177186 698 SCF ITER = 2 699 Time for ORTHOMYH = 0.0000000000000000 700 In BOEVECSPRG ... 701 In get_density_t ... 702 SCF error (MAXDQ) = 0.98132469559090718 703 SCF ITER = 3 704 Time for ORTHOMYH = 0.0000000000000000 705 In BOEVECSPRG ... 706 In get_density_t ... 707 SCF error (MAXDQ) = 0.13110096346882671 708 SCF ITER = 4 709 Time for ORTHOMYH = 0.0000000000000000 710 In BOEVECSPRG ... 711 In get_density_t ... 712 SCF error (MAXDQ) = 2.0202741547868275E-002 713 SCF ITER = 5 714 Time for ORTHOMYH = 0.0000000000000000 715 In BOEVECSPRG ... 716 In get_density_t ... 717 SCF error (MAXDQ) = 3.4802931153383732E-003 718 SCF ITER = 6 719 Time for ORTHOMYH = 1.0000000000000000 720 In BOEVECSPRG ... 721 In get_density_t ... 722 SCF error (MAXDQ) = 4.0508964212832010E-004 723 SCF ITER = 7 724 Time for ORTHOMYH = 0.0000000000000000 725 In BOEVECSPRG ... 726 In get_density_t ... 727 SCF error (MAXDQ) = 9.6306973280002595E-005 728 13 1.23536 -35.3455367054 -0.00 729 IGENX = 14 730 Time for S diag = 0.00000000E+00 ms 731 Time for ORTHOMYH = 0.0000000000000000 732 In BOEVECSPRG ... 733 In get_density_t ... 734 In GETDELTAQ ... 735 SCF ITER = 1 736 Time for ORTHOMYH = 0.0000000000000000 737 In BOEVECSPRG ... 738 In get_density_t ... 739 SCF error (MAXDQ) = 6.9333346438939705 740 SCF ITER = 2 741 Time for ORTHOMYH = 0.0000000000000000 742 In BOEVECSPRG ... 743 In get_density_t ... 744 SCF error (MAXDQ) = 0.98135825243386532 745 SCF ITER = 3 746 Time for ORTHOMYH = 0.0000000000000000 747 In BOEVECSPRG ... 748 In get_density_t ... 749 SCF error (MAXDQ) = 0.13112106755716213 750 SCF ITER = 4 751 Time for ORTHOMYH = 0.0000000000000000 752 In BOEVECSPRG ... 753 In get_density_t ... 754 SCF error (MAXDQ) = 2.0103019714740489E-002 755 SCF ITER = 5 756 Time for ORTHOMYH = 0.0000000000000000 757 In BOEVECSPRG ... 758 In get_density_t ... 759 SCF error (MAXDQ) = 3.4041547951073614E-003 760 SCF ITER = 6 761 Time for ORTHOMYH = 0.0000000000000000 762 In BOEVECSPRG ... 763 In get_density_t ... 764 SCF error (MAXDQ) = 3.9222700757668427E-004 765 SCF ITER = 7 766 Time for ORTHOMYH = 0.0000000000000000 767 In BOEVECSPRG ... 768 In get_density_t ... 769 SCF error (MAXDQ) = 9.2265464707308453E-005 770 14 1.16107 -35.3541672250 -0.00 771 IGENX = 15 772 Time for S diag = 0.00000000E+00 ms 773 Time for ORTHOMYH = 0.0000000000000000 774 In BOEVECSPRG ... 775 In get_density_t ... 776 In GETDELTAQ ... 777 SCF ITER = 1 778 Time for ORTHOMYH = 0.0000000000000000 779 In BOEVECSPRG ... 780 In get_density_t ... 781 SCF error (MAXDQ) = 6.9521428004438386 782 SCF ITER = 2 783 Time for ORTHOMYH = 0.0000000000000000 784 In BOEVECSPRG ... 785 In get_density_t ... 786 SCF error (MAXDQ) = 0.98121623028969296 787 SCF ITER = 3 788 Time for ORTHOMYH = 0.0000000000000000 789 In BOEVECSPRG ... 790 In get_density_t ... 791 SCF error (MAXDQ) = 0.13112285459549655 792 SCF ITER = 4 793 Time for ORTHOMYH = 0.0000000000000000 794 In BOEVECSPRG ... 795 In get_density_t ... 796 SCF error (MAXDQ) = 2.0011188071454966E-002 797 SCF ITER = 5 798 Time for ORTHOMYH = 0.0000000000000000 799 In BOEVECSPRG ... 800 In get_density_t ... 801 SCF error (MAXDQ) = 3.3357071714136266E-003 802 SCF ITER = 6 803 Time for ORTHOMYH = 0.0000000000000000 804 In BOEVECSPRG ... 805 In get_density_t ... 806 SCF error (MAXDQ) = 3.8078948152520109E-004 807 SCF ITER = 7 808 Time for ORTHOMYH = 0.0000000000000000 809 In BOEVECSPRG ... 810 In get_density_t ... 811 SCF error (MAXDQ) = 8.8641155735702526E-005 812 15 1.09311 -35.3621183641 -0.01 813 IGENX = 16 814 Time for S diag = 0.00000000E+00 ms 815 Time for ORTHOMYH = 0.0000000000000000 816 In BOEVECSPRG ... 817 In get_density_t ... 818 In GETDELTAQ ... 819 SCF ITER = 1 820 Time for ORTHOMYH = 0.0000000000000000 821 In BOEVECSPRG ... 822 In get_density_t ... 823 SCF error (MAXDQ) = 6.9689372673639163 824 SCF ITER = 2 825 Time for ORTHOMYH = 0.0000000000000000 826 In BOEVECSPRG ... 827 In get_density_t ... 828 SCF error (MAXDQ) = 0.98092926392997049 829 SCF ITER = 3 830 Time for ORTHOMYH = 1.0000000000000000 831 In BOEVECSPRG ... 832 In get_density_t ... 833 SCF error (MAXDQ) = 0.13111366501179345 834 SCF ITER = 4 835 Time for ORTHOMYH = 0.0000000000000000 836 In BOEVECSPRG ... 837 In get_density_t ... 838 SCF error (MAXDQ) = 1.9926448549256293E-002 839 SCF ITER = 5 840 Time for ORTHOMYH = 0.0000000000000000 841 In BOEVECSPRG ... 842 In get_density_t ... 843 SCF error (MAXDQ) = 3.2746642860502773E-003 844 SCF ITER = 6 845 Time for ORTHOMYH = 0.0000000000000000 846 In BOEVECSPRG ... 847 In get_density_t ... 848 SCF error (MAXDQ) = 3.7068238393095365E-004 849 SCF ITER = 7 850 Time for ORTHOMYH = 0.0000000000000000 851 In BOEVECSPRG ... 852 In get_density_t ... 853 SCF error (MAXDQ) = 8.5422940719226403E-005 854 16 1.03094 -35.3694990681 -0.01 855 IGENX = 17 856 Time for S diag = 0.00000000E+00 ms 857 Time for ORTHOMYH = 0.0000000000000000 858 In BOEVECSPRG ... 859 In get_density_t ... 860 In GETDELTAQ ... 861 SCF ITER = 1 862 Time for ORTHOMYH = 0.0000000000000000 863 In BOEVECSPRG ... 864 In get_density_t ... 865 SCF error (MAXDQ) = 6.9839140581216608 866 SCF ITER = 2 867 Time for ORTHOMYH = 0.0000000000000000 868 In BOEVECSPRG ... 869 In get_density_t ... 870 SCF error (MAXDQ) = 0.98052267011574434 871 SCF ITER = 3 872 Time for ORTHOMYH = 0.0000000000000000 873 In BOEVECSPRG ... 874 In get_density_t ... 875 SCF error (MAXDQ) = 0.13109883735824290 876 SCF ITER = 4 877 Time for ORTHOMYH = 0.0000000000000000 878 In BOEVECSPRG ... 879 In get_density_t ... 880 SCF error (MAXDQ) = 1.9848054962760098E-002 881 SCF ITER = 5 882 Time for ORTHOMYH = 0.0000000000000000 883 In BOEVECSPRG ... 884 In get_density_t ... 885 SCF error (MAXDQ) = 3.2206742655640497E-003 886 SCF ITER = 6 887 Time for ORTHOMYH = 0.0000000000000000 888 In BOEVECSPRG ... 889 In get_density_t ... 890 SCF error (MAXDQ) = 3.6181104474181103E-004 891 SCF ITER = 7 892 Time for ORTHOMYH = 0.0000000000000000 893 In BOEVECSPRG ... 894 In get_density_t ... 895 SCF error (MAXDQ) = 8.2596213364816151E-005 896 17 0.974099 -35.3763992320 -0.01 897 IGENX = 18 898 Time for S diag = 0.00000000E+00 ms 899 Time for ORTHOMYH = 0.0000000000000000 900 In BOEVECSPRG ... 901 In get_density_t ... 902 In GETDELTAQ ... 903 SCF ITER = 1 904 Time for ORTHOMYH = 0.0000000000000000 905 In BOEVECSPRG ... 906 In get_density_t ... 907 SCF error (MAXDQ) = 6.9972495645548261 908 SCF ITER = 2 909 Time for ORTHOMYH = 0.0000000000000000 910 In BOEVECSPRG ... 911 In get_density_t ... 912 SCF error (MAXDQ) = 0.98001741995111213 913 SCF ITER = 3 914 Time for ORTHOMYH = 1.0000000000000000 915 In BOEVECSPRG ... 916 In get_density_t ... 917 SCF error (MAXDQ) = 0.13108218805336325 918 SCF ITER = 4 919 Time for ORTHOMYH = 0.0000000000000000 920 In BOEVECSPRG ... 921 In get_density_t ... 922 SCF error (MAXDQ) = 1.9775323723877358E-002 923 SCF ITER = 5 924 Time for ORTHOMYH = 0.0000000000000000 925 In BOEVECSPRG ... 926 In get_density_t ... 927 SCF error (MAXDQ) = 3.1733424183564285E-003 928 SCF ITER = 6 929 Time for ORTHOMYH = 0.0000000000000000 930 In BOEVECSPRG ... 931 In get_density_t ... 932 SCF error (MAXDQ) = 3.5408239533724073E-004 933 SCF ITER = 7 934 Time for ORTHOMYH = 0.0000000000000000 935 In BOEVECSPRG ... 936 In get_density_t ... 937 SCF error (MAXDQ) = 8.0143424658341011E-005 938 18 0.922153 -35.3828930996 -0.01 939 IGENX = 19 940 Time for S diag = 1.00000000E+00 ms 941 Time for ORTHOMYH = 0.0000000000000000 942 In BOEVECSPRG ... 943 In get_density_t ... 944 In GETDELTAQ ... 945 SCF ITER = 1 946 Time for ORTHOMYH = 0.0000000000000000 947 In BOEVECSPRG ... 948 In get_density_t ... 949 SCF error (MAXDQ) = 7.0091028232875621 950 SCF ITER = 2 951 Time for ORTHOMYH = 0.0000000000000000 952 In BOEVECSPRG ... 953 In get_density_t ... 954 SCF error (MAXDQ) = 0.97943091825588768 955 SCF ITER = 3 956 Time for ORTHOMYH = 0.0000000000000000 957 In BOEVECSPRG ... 958 In get_density_t ... 959 SCF error (MAXDQ) = 0.13106638318750241 960 SCF ITER = 4 961 Time for ORTHOMYH = 0.0000000000000000 962 In BOEVECSPRG ... 963 In get_density_t ... 964 SCF error (MAXDQ) = 1.9707636689131114E-002 965 SCF ITER = 5 966 Time for ORTHOMYH = 0.0000000000000000 967 In BOEVECSPRG ... 968 In get_density_t ... 969 SCF error (MAXDQ) = 3.1322492587684270E-003 970 SCF ITER = 6 971 Time for ORTHOMYH = 0.0000000000000000 972 In BOEVECSPRG ... 973 In get_density_t ... 974 SCF error (MAXDQ) = 3.4740614085021493E-004 975 SCF ITER = 7 976 Time for ORTHOMYH = 0.0000000000000000 977 In BOEVECSPRG ... 978 In get_density_t ... 979 SCF error (MAXDQ) = 7.8044731791404587E-005 980 19 0.874701 -35.3890420425 -0.01 981 IGENX = 20 982 Time for S diag = 0.00000000E+00 ms 983 Time for ORTHOMYH = 0.0000000000000000 984 In BOEVECSPRG ... 985 In get_density_t ... 986 In GETDELTAQ ... 987 SCF ITER = 1 988 Time for ORTHOMYH = 0.0000000000000000 989 In BOEVECSPRG ... 990 In get_density_t ... 991 SCF error (MAXDQ) = 7.0196174544387731 992 SCF ITER = 2 993 Time for ORTHOMYH = 0.0000000000000000 994 In BOEVECSPRG ... 995 In get_density_t ... 996 SCF error (MAXDQ) = 0.97877763157996422 997 SCF ITER = 3 998 Time for ORTHOMYH = 0.0000000000000000 999 In BOEVECSPRG ... 1000 In get_density_t ... 1001 SCF error (MAXDQ) = 0.13105322600400615 1002 SCF ITER = 4 1003 Time for ORTHOMYH = 0.0000000000000000 1004 In BOEVECSPRG ... 1005 In get_density_t ... 1006 SCF error (MAXDQ) = 1.9644439446129702E-002 1007 SCF ITER = 5 1008 Time for ORTHOMYH = 0.0000000000000000 1009 In BOEVECSPRG ... 1010 In get_density_t ... 1011 SCF error (MAXDQ) = 3.0969644109232197E-003 1012 SCF ITER = 6 1013 Time for ORTHOMYH = 0.0000000000000000 1014 In BOEVECSPRG ... 1015 In get_density_t ... 1016 SCF error (MAXDQ) = 3.4169560035307578E-004 1017 SCF ITER = 7 1018 Time for ORTHOMYH = 0.0000000000000000 1019 In BOEVECSPRG ... 1020 In get_density_t ... 1021 SCF error (MAXDQ) = 7.6278656404804579E-005 1022 20 0.831369 -35.3948968350 -0.01 1023 IGENX = 21 1024 Time for S diag = 0.00000000E+00 ms 1025 Time for ORTHOMYH = 0.0000000000000000 1026 In BOEVECSPRG ... 1027 In get_density_t ... 1028 In GETDELTAQ ... 1029 SCF ITER = 1 1030 Time for ORTHOMYH = 0.0000000000000000 1031 In BOEVECSPRG ... 1032 In get_density_t ... 1033 SCF error (MAXDQ) = 7.0289233304450258 1034 SCF ITER = 2 1035 Time for ORTHOMYH = 0.0000000000000000 1036 In BOEVECSPRG ... 1037 In get_density_t ... 1038 SCF error (MAXDQ) = 0.97806959695301554 1039 SCF ITER = 3 1040 Time for ORTHOMYH = 0.0000000000000000 1041 In BOEVECSPRG ... 1042 In get_density_t ... 1043 SCF error (MAXDQ) = 0.13104387855665012 1044 SCF ITER = 4 1045 Time for ORTHOMYH = 0.0000000000000000 1046 In BOEVECSPRG ... 1047 In get_density_t ... 1048 SCF error (MAXDQ) = 1.9585237165475888E-002 1049 SCF ITER = 5 1050 Time for ORTHOMYH = 0.0000000000000000 1051 In BOEVECSPRG ... 1052 In get_density_t ... 1053 SCF error (MAXDQ) = 3.0670571830209159E-003 1054 SCF ITER = 6 1055 Time for ORTHOMYH = 0.0000000000000000 1056 In BOEVECSPRG ... 1057 In get_density_t ... 1058 SCF error (MAXDQ) = 3.3686828335000030E-004 1059 SCF ITER = 7 1060 Time for ORTHOMYH = 0.0000000000000000 1061 In BOEVECSPRG ... 1062 In get_density_t ... 1063 SCF error (MAXDQ) = 7.4822706689015028E-005 1064 21 0.791814 -35.4004995209 -0.02 1065 IGENX = 22 1066 Time for S diag = 0.00000000E+00 ms 1067 Time for ORTHOMYH = 0.0000000000000000 1068 In BOEVECSPRG ... 1069 In get_density_t ... 1070 In GETDELTAQ ... 1071 SCF ITER = 1 1072 Time for ORTHOMYH = 0.0000000000000000 1073 In BOEVECSPRG ... 1074 In get_density_t ... 1075 SCF error (MAXDQ) = 7.0371380212766370 1076 SCF ITER = 2 1077 Time for ORTHOMYH = 0.0000000000000000 1078 In BOEVECSPRG ... 1079 In get_density_t ... 1080 SCF error (MAXDQ) = 0.97731683619316156 1081 SCF ITER = 3 1082 Time for ORTHOMYH = 1.0000000000000000 1083 In BOEVECSPRG ... 1084 In get_density_t ... 1085 SCF error (MAXDQ) = 0.13103903203039780 1086 SCF ITER = 4 1087 Time for ORTHOMYH = 0.0000000000000000 1088 In BOEVECSPRG ... 1089 In get_density_t ... 1090 SCF error (MAXDQ) = 1.9529589346134801E-002 1091 SCF ITER = 5 1092 Time for ORTHOMYH = 0.0000000000000000 1093 In BOEVECSPRG ... 1094 In get_density_t ... 1095 SCF error (MAXDQ) = 3.0421044576575129E-003 1096 SCF ITER = 6 1097 Time for ORTHOMYH = 0.0000000000000000 1098 In BOEVECSPRG ... 1099 In get_density_t ... 1100 SCF error (MAXDQ) = 3.3284625551749381E-004 1101 SCF ITER = 7 1102 Time for ORTHOMYH = 0.0000000000000000 1103 In BOEVECSPRG ... 1104 In get_density_t ... 1105 SCF error (MAXDQ) = 7.3653928475136965E-005 1106 22 0.755716 -35.4058849453 -0.02 1107 IGENX = 23 1108 Time for S diag = 1.00000000E+00 ms 1109 Time for ORTHOMYH = 0.0000000000000000 1110 In BOEVECSPRG ... 1111 In get_density_t ... 1112 In GETDELTAQ ... 1113 SCF ITER = 1 1114 Time for ORTHOMYH = 0.0000000000000000 1115 In BOEVECSPRG ... 1116 In get_density_t ... 1117 SCF error (MAXDQ) = 7.0443680532495279 1118 SCF ITER = 2 1119 Time for ORTHOMYH = 0.0000000000000000 1120 In BOEVECSPRG ... 1121 In get_density_t ... 1122 SCF error (MAXDQ) = 0.97652769503409131 1123 SCF ITER = 3 1124 Time for ORTHOMYH = 0.0000000000000000 1125 In BOEVECSPRG ... 1126 In get_density_t ... 1127 SCF error (MAXDQ) = 0.13103903705875142 1128 SCF ITER = 4 1129 Time for ORTHOMYH = 1.0000000000000000 1130 In BOEVECSPRG ... 1131 In get_density_t ... 1132 SCF error (MAXDQ) = 1.9477104266923506E-002 1133 SCF ITER = 5 1134 Time for ORTHOMYH = 0.0000000000000000 1135 In BOEVECSPRG ... 1136 In get_density_t ... 1137 SCF error (MAXDQ) = 3.0216964359218723E-003 1138 SCF ITER = 6 1139 Time for ORTHOMYH = 0.0000000000000000 1140 In BOEVECSPRG ... 1141 In get_density_t ... 1142 SCF error (MAXDQ) = 3.2955633978182242E-004 1143 SCF ITER = 7 1144 Time for ORTHOMYH = 0.0000000000000000 1145 In BOEVECSPRG ... 1146 In get_density_t ... 1147 SCF error (MAXDQ) = 7.2749374451341886E-005 1148 23 0.722777 -35.4110820147 -0.02 1149 IGENX = 24 1150 Time for S diag = 0.00000000E+00 ms 1151 Time for ORTHOMYH = 0.0000000000000000 1152 In BOEVECSPRG ... 1153 In get_density_t ... 1154 In GETDELTAQ ... 1155 SCF ITER = 1 1156 Time for ORTHOMYH = 0.0000000000000000 1157 In BOEVECSPRG ... 1158 In get_density_t ... 1159 SCF error (MAXDQ) = 7.0507100114998353 1160 SCF ITER = 2 1161 Time for ORTHOMYH = 0.0000000000000000 1162 In BOEVECSPRG ... 1163 In get_density_t ... 1164 SCF error (MAXDQ) = 0.97570912207422467 1165 SCF ITER = 3 1166 Time for ORTHOMYH = 0.0000000000000000 1167 In BOEVECSPRG ... 1168 In get_density_t ... 1169 SCF error (MAXDQ) = 0.13104400290472773 1170 SCF ITER = 4 1171 Time for ORTHOMYH = 0.0000000000000000 1172 In BOEVECSPRG ... 1173 In get_density_t ... 1174 SCF error (MAXDQ) = 1.9427433602058564E-002 1175 SCF ITER = 5 1176 Time for ORTHOMYH = 0.0000000000000000 1177 In BOEVECSPRG ... 1178 In get_density_t ... 1179 SCF error (MAXDQ) = 3.0054406745454454E-003 1180 SCF ITER = 6 1181 Time for ORTHOMYH = 0.0000000000000000 1182 In BOEVECSPRG ... 1183 In get_density_t ... 1184 SCF error (MAXDQ) = 3.2693018893592551E-004 1185 SCF ITER = 7 1186 Time for ORTHOMYH = 0.0000000000000000 1187 In BOEVECSPRG ... 1188 In get_density_t ... 1189 SCF error (MAXDQ) = 7.2086487926337206E-005 1190 24 0.711095 -35.4161147337 -0.02 1191 IGENX = 25 1192 Time for S diag = 0.00000000E+00 ms 1193 Time for ORTHOMYH = 0.0000000000000000 1194 In BOEVECSPRG ... 1195 In get_density_t ... 1196 In GETDELTAQ ... 1197 SCF ITER = 1 1198 Time for ORTHOMYH = 0.0000000000000000 1199 In BOEVECSPRG ... 1200 In get_density_t ... 1201 SCF error (MAXDQ) = 7.0562515105434764 1202 SCF ITER = 2 1203 Time for ORTHOMYH = 0.0000000000000000 1204 In BOEVECSPRG ... 1205 In get_density_t ... 1206 SCF error (MAXDQ) = 0.97486689928441650 1207 SCF ITER = 3 1208 Time for ORTHOMYH = 0.0000000000000000 1209 In BOEVECSPRG ... 1210 In get_density_t ... 1211 SCF error (MAXDQ) = 0.13105387244388411 1212 SCF ITER = 4 1213 Time for ORTHOMYH = 0.0000000000000000 1214 In BOEVECSPRG ... 1215 In get_density_t ... 1216 SCF error (MAXDQ) = 1.9380267444505828E-002 1217 SCF ITER = 5 1218 Time for ORTHOMYH = 0.0000000000000000 1219 In BOEVECSPRG ... 1220 In get_density_t ... 1221 SCF error (MAXDQ) = 2.9929647748189181E-003 1222 SCF ITER = 6 1223 Time for ORTHOMYH = 0.0000000000000000 1224 In BOEVECSPRG ... 1225 In get_density_t ... 1226 SCF error (MAXDQ) = 3.2490425714470916E-004 1227 SCF ITER = 7 1228 Time for ORTHOMYH = 0.0000000000000000 1229 In BOEVECSPRG ... 1230 In get_density_t ... 1231 SCF error (MAXDQ) = 7.1643403408816475E-005 1232 25 0.710363 -35.4210030577 -0.02 1233 IGENX = 26 1234 Time for S diag = 1.00000000E+00 ms 1235 Time for ORTHOMYH = 0.0000000000000000 1236 In BOEVECSPRG ... 1237 In get_density_t ... 1238 In GETDELTAQ ... 1239 SCF ITER = 1 1240 Time for ORTHOMYH = 0.0000000000000000 1241 In BOEVECSPRG ... 1242 In get_density_t ... 1243 SCF error (MAXDQ) = 7.0610720528593340 1244 SCF ITER = 2 1245 Time for ORTHOMYH = 0.0000000000000000 1246 In BOEVECSPRG ... 1247 In get_density_t ... 1248 SCF error (MAXDQ) = 0.97400583329410684 1249 SCF ITER = 3 1250 Time for ORTHOMYH = 0.0000000000000000 1251 In BOEVECSPRG ... 1252 In get_density_t ... 1253 SCF error (MAXDQ) = 0.13106847838337332 1254 SCF ITER = 4 1255 Time for ORTHOMYH = 0.0000000000000000 1256 In BOEVECSPRG ... 1257 In get_density_t ... 1258 SCF error (MAXDQ) = 1.9335329842462778E-002 1259 SCF ITER = 5 1260 Time for ORTHOMYH = 0.0000000000000000 1261 In BOEVECSPRG ... 1262 In get_density_t ... 1263 SCF error (MAXDQ) = 2.9839180227686501E-003 1264 SCF ITER = 6 1265 Time for ORTHOMYH = 0.0000000000000000 1266 In BOEVECSPRG ... 1267 In get_density_t ... 1268 SCF error (MAXDQ) = 3.2341969907240253E-004 1269 SCF ITER = 7 1270 Time for ORTHOMYH = 0.0000000000000000 1271 In BOEVECSPRG ... 1272 In get_density_t ... 1273 SCF error (MAXDQ) = 7.1399171612362977E-005 1274 26 0.709167 -35.4257635959 -0.02 1275 IGENX = 27 1276 Time for S diag = 0.00000000E+00 ms 1277 Time for ORTHOMYH = 0.0000000000000000 1278 In BOEVECSPRG ... 1279 In get_density_t ... 1280 In GETDELTAQ ... 1281 SCF ITER = 1 1282 Time for ORTHOMYH = 0.0000000000000000 1283 In BOEVECSPRG ... 1284 In get_density_t ... 1285 SCF error (MAXDQ) = 7.0652437918620752 1286 SCF ITER = 2 1287 Time for ORTHOMYH = 0.0000000000000000 1288 In BOEVECSPRG ... 1289 In get_density_t ... 1290 SCF error (MAXDQ) = 0.97312991473839860 1291 SCF ITER = 3 1292 Time for ORTHOMYH = 0.0000000000000000 1293 In BOEVECSPRG ... 1294 In get_density_t ... 1295 SCF error (MAXDQ) = 0.13108758496492534 1296 SCF ITER = 4 1297 Time for ORTHOMYH = 0.0000000000000000 1298 In BOEVECSPRG ... 1299 In get_density_t ... 1300 SCF error (MAXDQ) = 1.9292374867619699E-002 1301 SCF ITER = 5 1302 Time for ORTHOMYH = 0.0000000000000000 1303 In BOEVECSPRG ... 1304 In get_density_t ... 1305 SCF error (MAXDQ) = 2.9779722160738764E-003 1306 SCF ITER = 6 1307 Time for ORTHOMYH = 0.0000000000000000 1308 In BOEVECSPRG ... 1309 In get_density_t ... 1310 SCF error (MAXDQ) = 3.2242221276879146E-004 1311 SCF ITER = 7 1312 Time for ORTHOMYH = 0.0000000000000000 1313 In BOEVECSPRG ... 1314 In get_density_t ... 1315 SCF error (MAXDQ) = 7.1333920388494398E-005 1316 27 0.707529 -35.4304101904 -0.02 1317 IGENX = 28 1318 Time for S diag = 0.00000000E+00 ms 1319 Time for ORTHOMYH = 0.0000000000000000 1320 In BOEVECSPRG ... 1321 In get_density_t ... 1322 In GETDELTAQ ... 1323 SCF ITER = 1 1324 Time for ORTHOMYH = 0.0000000000000000 1325 In BOEVECSPRG ... 1326 In get_density_t ... 1327 SCF error (MAXDQ) = 7.0688322127671155 1328 SCF ITER = 2 1329 Time for ORTHOMYH = 0.0000000000000000 1330 In BOEVECSPRG ... 1331 In get_density_t ... 1332 SCF error (MAXDQ) = 0.97224245144597354 1333 SCF ITER = 3 1334 Time for ORTHOMYH = 0.0000000000000000 1335 In BOEVECSPRG ... 1336 In get_density_t ... 1337 SCF error (MAXDQ) = 0.13111091848556877 1338 SCF ITER = 4 1339 Time for ORTHOMYH = 0.0000000000000000 1340 In BOEVECSPRG ... 1341 In get_density_t ... 1342 SCF error (MAXDQ) = 1.9251183196195343E-002 1343 SCF ITER = 5 1344 Time for ORTHOMYH = 0.0000000000000000 1345 In BOEVECSPRG ... 1346 In get_density_t ... 1347 SCF error (MAXDQ) = 2.9748218718763653E-003 1348 SCF ITER = 6 1349 Time for ORTHOMYH = 0.0000000000000000 1350 In BOEVECSPRG ... 1351 In get_density_t ... 1352 SCF error (MAXDQ) = 3.2186184410432084E-004 1353 SCF ITER = 7 1354 Time for ORTHOMYH = 0.0000000000000000 1355 In BOEVECSPRG ... 1356 In get_density_t ... 1357 SCF error (MAXDQ) = 7.1428956780472674E-005 1358 28 0.705475 -35.4349543928 -0.02 1359 IGENX = 29 1360 Time for S diag = 0.00000000E+00 ms 1361 Time for ORTHOMYH = 0.0000000000000000 1362 In BOEVECSPRG ... 1363 In get_density_t ... 1364 In GETDELTAQ ... 1365 SCF ITER = 1 1366 Time for ORTHOMYH = 0.0000000000000000 1367 In BOEVECSPRG ... 1368 In get_density_t ... 1369 SCF error (MAXDQ) = 7.0718967425405692 1370 SCF ITER = 2 1371 Time for ORTHOMYH = 0.0000000000000000 1372 In BOEVECSPRG ... 1373 In get_density_t ... 1374 SCF error (MAXDQ) = 0.97287264434329912 1375 SCF ITER = 3 1376 Time for ORTHOMYH = 0.0000000000000000 1377 In BOEVECSPRG ... 1378 In get_density_t ... 1379 SCF error (MAXDQ) = 0.13113818923367759 1380 SCF ITER = 4 1381 Time for ORTHOMYH = 0.0000000000000000 1382 In BOEVECSPRG ... 1383 In get_density_t ... 1384 SCF error (MAXDQ) = 1.9211559147371715E-002 1385 SCF ITER = 5 1386 Time for ORTHOMYH = 0.0000000000000000 1387 In BOEVECSPRG ... 1388 In get_density_t ... 1389 SCF error (MAXDQ) = 2.9741839724908292E-003 1390 SCF ITER = 6 1391 Time for ORTHOMYH = 0.0000000000000000 1392 In BOEVECSPRG ... 1393 In get_density_t ... 1394 SCF error (MAXDQ) = 3.2169276653887247E-004 1395 SCF ITER = 7 1396 Time for ORTHOMYH = 0.0000000000000000 1397 In BOEVECSPRG ... 1398 In get_density_t ... 1399 SCF error (MAXDQ) = 7.1666826569449782E-005 1400 29 0.703033 -35.4394058580 -0.02 1401 IGENX = 30 1402 Time for S diag = 1.00000000E+00 ms 1403 Time for ORTHOMYH = 0.0000000000000000 1404 In BOEVECSPRG ... 1405 In get_density_t ... 1406 In GETDELTAQ ... 1407 SCF ITER = 1 1408 Time for ORTHOMYH = 0.0000000000000000 1409 In BOEVECSPRG ... 1410 In get_density_t ... 1411 SCF error (MAXDQ) = 7.0744912982602219 1412 SCF ITER = 2 1413 Time for ORTHOMYH = 0.0000000000000000 1414 In BOEVECSPRG ... 1415 In get_density_t ... 1416 SCF error (MAXDQ) = 0.97474770399933464 1417 SCF ITER = 3 1418 Time for ORTHOMYH = 0.0000000000000000 1419 In BOEVECSPRG ... 1420 In get_density_t ... 1421 SCF error (MAXDQ) = 0.13116910687765615 1422 SCF ITER = 4 1423 Time for ORTHOMYH = 0.0000000000000000 1424 In BOEVECSPRG ... 1425 In get_density_t ... 1426 SCF error (MAXDQ) = 1.9173328128553768E-002 1427 SCF ITER = 5 1428 Time for ORTHOMYH = 0.0000000000000000 1429 In BOEVECSPRG ... 1430 In get_density_t ... 1431 SCF error (MAXDQ) = 2.9757973716568742E-003 1432 SCF ITER = 6 1433 Time for ORTHOMYH = 0.0000000000000000 1434 In BOEVECSPRG ... 1435 In get_density_t ... 1436 SCF error (MAXDQ) = 3.2187304480096879E-004 1437 SCF ITER = 7 1438 Time for ORTHOMYH = 0.0000000000000000 1439 In BOEVECSPRG ... 1440 In get_density_t ... 1441 SCF error (MAXDQ) = 7.2031333789190910E-005 1442 30 0.700229 -35.4437726674 -0.02 1443 IGENX = 31 1444 Time for S diag = 0.00000000E+00 ms 1445 Time for ORTHOMYH = 0.0000000000000000 1446 In BOEVECSPRG ... 1447 In get_density_t ... 1448 In GETDELTAQ ... 1449 SCF ITER = 1 1450 Time for ORTHOMYH = 0.0000000000000000 1451 In BOEVECSPRG ... 1452 In get_density_t ... 1453 SCF error (MAXDQ) = 7.0766647816974144 1454 SCF ITER = 2 1455 Time for ORTHOMYH = 0.0000000000000000 1456 In BOEVECSPRG ... 1457 In get_density_t ... 1458 SCF error (MAXDQ) = 0.97643467643415272 1459 SCF ITER = 3 1460 Time for ORTHOMYH = 0.0000000000000000 1461 In BOEVECSPRG ... 1462 In get_density_t ... 1463 SCF error (MAXDQ) = 0.13120339089792621 1464 SCF ITER = 4 1465 Time for ORTHOMYH = 0.0000000000000000 1466 In BOEVECSPRG ... 1467 In get_density_t ... 1468 SCF error (MAXDQ) = 1.9136334422043877E-002 1469 SCF ITER = 5 1470 Time for ORTHOMYH = 0.0000000000000000 1471 In BOEVECSPRG ... 1472 In get_density_t ... 1473 SCF error (MAXDQ) = 2.9794219581186221E-003 1474 SCF ITER = 6 1475 Time for ORTHOMYH = 0.0000000000000000 1476 In BOEVECSPRG ... 1477 In get_density_t ... 1478 SCF error (MAXDQ) = 3.2236438997207406E-004 1479 SCF ITER = 7 1480 Time for ORTHOMYH = 0.0000000000000000 1481 In BOEVECSPRG ... 1482 In get_density_t ... 1483 SCF error (MAXDQ) = 7.2507534135124452E-005 1484 31 0.697091 -35.4480615963 -0.02 1485 IGENX = 32 1486 Time for S diag = 0.00000000E+00 ms 1487 Time for ORTHOMYH = 0.0000000000000000 1488 In BOEVECSPRG ... 1489 In get_density_t ... 1490 In GETDELTAQ ... 1491 SCF ITER = 1 1492 Time for ORTHOMYH = 0.0000000000000000 1493 In BOEVECSPRG ... 1494 In get_density_t ... 1495 SCF error (MAXDQ) = 7.0784615266880495 1496 SCF ITER = 2 1497 Time for ORTHOMYH = 0.0000000000000000 1498 In BOEVECSPRG ... 1499 In get_density_t ... 1500 SCF error (MAXDQ) = 0.97795288210060405 1501 SCF ITER = 3 1502 Time for ORTHOMYH = 0.0000000000000000 1503 In BOEVECSPRG ... 1504 In get_density_t ... 1505 SCF error (MAXDQ) = 0.13124077729581307 1506 SCF ITER = 4 1507 Time for ORTHOMYH = 0.0000000000000000 1508 In BOEVECSPRG ... 1509 In get_density_t ... 1510 SCF error (MAXDQ) = 1.9100439264951863E-002 1511 SCF ITER = 5 1512 Time for ORTHOMYH = 0.0000000000000000 1513 In BOEVECSPRG ... 1514 In get_density_t ... 1515 SCF error (MAXDQ) = 2.9848376585418501E-003 1516 SCF ITER = 6 1517 Time for ORTHOMYH = 0.0000000000000000 1518 In BOEVECSPRG ... 1519 In get_density_t ... 1520 SCF error (MAXDQ) = 3.2313191607402647E-004 1521 SCF ITER = 7 1522 Time for ORTHOMYH = 0.0000000000000000 1523 In BOEVECSPRG ... 1524 In get_density_t ... 1525 SCF error (MAXDQ) = 7.3081704278554760E-005 1526 32 0.693644 -35.4522783337 -0.02 1527 IGENX = 33 1528 Time for S diag = 0.00000000E+00 ms 1529 Time for ORTHOMYH = 0.0000000000000000 1530 In BOEVECSPRG ... 1531 In get_density_t ... 1532 In GETDELTAQ ... 1533 SCF ITER = 1 1534 Time for ORTHOMYH = 0.0000000000000000 1535 In BOEVECSPRG ... 1536 In get_density_t ... 1537 SCF error (MAXDQ) = 7.0799217048474858 1538 SCF ITER = 2 1539 Time for ORTHOMYH = 0.0000000000000000 1540 In BOEVECSPRG ... 1541 In get_density_t ... 1542 SCF error (MAXDQ) = 0.97931986103784485 1543 SCF ITER = 3 1544 Time for ORTHOMYH = 0.0000000000000000 1545 In BOEVECSPRG ... 1546 In get_density_t ... 1547 SCF error (MAXDQ) = 0.13128102254067886 1548 SCF ITER = 4 1549 Time for ORTHOMYH = 0.0000000000000000 1550 In BOEVECSPRG ... 1551 In get_density_t ... 1552 SCF error (MAXDQ) = 1.9065519168534939E-002 1553 SCF ITER = 5 1554 Time for ORTHOMYH = 0.0000000000000000 1555 In BOEVECSPRG ... 1556 In get_density_t ... 1557 SCF error (MAXDQ) = 2.9918433333449013E-003 1558 SCF ITER = 6 1559 Time for ORTHOMYH = 0.0000000000000000 1560 In BOEVECSPRG ... 1561 In get_density_t ... 1562 SCF error (MAXDQ) = 3.2414389665402776E-004 1563 SCF ITER = 7 1564 Time for ORTHOMYH = 0.0000000000000000 1565 In BOEVECSPRG ... 1566 In get_density_t ... 1567 SCF error (MAXDQ) = 7.3741296973572901E-005 1568 33 0.689915 -35.4564276638 -0.02 1569 IGENX = 34 1570 Time for S diag = 0.00000000E+00 ms 1571 Time for ORTHOMYH = 0.0000000000000000 1572 In BOEVECSPRG ... 1573 In get_density_t ... 1574 In GETDELTAQ ... 1575 SCF ITER = 1 1576 Time for ORTHOMYH = 0.0000000000000000 1577 In BOEVECSPRG ... 1578 In get_density_t ... 1579 SCF error (MAXDQ) = 7.0810816943443902 1580 SCF ITER = 2 1581 Time for ORTHOMYH = 0.0000000000000000 1582 In BOEVECSPRG ... 1583 In get_density_t ... 1584 SCF error (MAXDQ) = 0.98055152381776778 1585 SCF ITER = 3 1586 Time for ORTHOMYH = 0.0000000000000000 1587 In BOEVECSPRG ... 1588 In get_density_t ... 1589 SCF error (MAXDQ) = 0.13132390550136841 1590 SCF ITER = 4 1591 Time for ORTHOMYH = 0.0000000000000000 1592 In BOEVECSPRG ... 1593 In get_density_t ... 1594 SCF error (MAXDQ) = 1.9031464439660528E-002 1595 SCF ITER = 5 1596 Time for ORTHOMYH = 0.0000000000000000 1597 In BOEVECSPRG ... 1598 In get_density_t ... 1599 SCF error (MAXDQ) = 3.0002556164644423E-003 1600 SCF ITER = 6 1601 Time for ORTHOMYH = 0.0000000000000000 1602 In BOEVECSPRG ... 1603 In get_density_t ... 1604 SCF error (MAXDQ) = 3.2537152972578198E-004 1605 SCF ITER = 7 1606 Time for ORTHOMYH = 0.0000000000000000 1607 In BOEVECSPRG ... 1608 In get_density_t ... 1609 SCF error (MAXDQ) = 7.4474883887898358E-005 1610 34 0.685925 -35.4605136150 -0.02 1611 IGENX = 35 1612 Time for S diag = 0.00000000E+00 ms 1613 Time for ORTHOMYH = 0.0000000000000000 1614 In BOEVECSPRG ... 1615 In get_density_t ... 1616 In GETDELTAQ ... 1617 SCF ITER = 1 1618 Time for ORTHOMYH = 0.0000000000000000 1619 In BOEVECSPRG ... 1620 In get_density_t ... 1621 SCF error (MAXDQ) = 7.0819744157594453 1622 SCF ITER = 2 1623 Time for ORTHOMYH = 0.0000000000000000 1624 In BOEVECSPRG ... 1625 In get_density_t ... 1626 SCF error (MAXDQ) = 0.98166228988884763 1627 SCF ITER = 3 1628 Time for ORTHOMYH = 0.0000000000000000 1629 In BOEVECSPRG ... 1630 In get_density_t ... 1631 SCF error (MAXDQ) = 0.13136922793161299 1632 SCF ITER = 4 1633 Time for ORTHOMYH = 0.0000000000000000 1634 In BOEVECSPRG ... 1635 In get_density_t ... 1636 SCF error (MAXDQ) = 1.8998177866956678E-002 1637 SCF ITER = 5 1638 Time for ORTHOMYH = 0.0000000000000000 1639 In BOEVECSPRG ... 1640 In get_density_t ... 1641 SCF error (MAXDQ) = 3.0099077343394010E-003 1642 SCF ITER = 6 1643 Time for ORTHOMYH = 0.0000000000000000 1644 In BOEVECSPRG ... 1645 In get_density_t ... 1646 SCF error (MAXDQ) = 3.2678871156427425E-004 1647 SCF ITER = 7 1648 Time for ORTHOMYH = 0.0000000000000000 1649 In BOEVECSPRG ... 1650 In get_density_t ... 1651 SCF error (MAXDQ) = 7.5272092613154484E-005 1652 35 0.681697 -35.4645395837 -0.02 1653 IGENX = 36 1654 Time for S diag = 1.00000000E+00 ms 1655 Time for ORTHOMYH = 0.0000000000000000 1656 In BOEVECSPRG ... 1657 In get_density_t ... 1658 In GETDELTAQ ... 1659 SCF ITER = 1 1660 Time for ORTHOMYH = 0.0000000000000000 1661 In BOEVECSPRG ... 1662 In get_density_t ... 1663 SCF error (MAXDQ) = 7.0826296384829206 1664 SCF ITER = 2 1665 Time for ORTHOMYH = 0.0000000000000000 1666 In BOEVECSPRG ... 1667 In get_density_t ... 1668 SCF error (MAXDQ) = 0.98266521456702405 1669 SCF ITER = 3 1670 Time for ORTHOMYH = 0.0000000000000000 1671 In BOEVECSPRG ... 1672 In get_density_t ... 1673 SCF error (MAXDQ) = 0.13141681394954641 1674 SCF ITER = 4 1675 Time for ORTHOMYH = 0.0000000000000000 1676 In BOEVECSPRG ... 1677 In get_density_t ... 1678 SCF error (MAXDQ) = 1.8965573544842962E-002 1679 SCF ITER = 5 1680 Time for ORTHOMYH = 0.0000000000000000 1681 In BOEVECSPRG ... 1682 In get_density_t ... 1683 SCF error (MAXDQ) = 3.0206483269729079E-003 1684 SCF ITER = 6 1685 Time for ORTHOMYH = 0.0000000000000000 1686 In BOEVECSPRG ... 1687 In get_density_t ... 1688 SCF error (MAXDQ) = 3.2837182047129598E-004 1689 SCF ITER = 7 1690 Time for ORTHOMYH = 0.0000000000000000 1691 In BOEVECSPRG ... 1692 In get_density_t ... 1693 SCF error (MAXDQ) = 7.6123538345296282E-005 1694 36 0.677252 -35.4685084352 -0.02 1695 IGENX = 37 1696 Time for S diag = 0.00000000E+00 ms 1697 Time for ORTHOMYH = 0.0000000000000000 1698 In BOEVECSPRG ... 1699 In get_density_t ... 1700 In GETDELTAQ ... 1701 SCF ITER = 1 1702 Time for ORTHOMYH = 0.0000000000000000 1703 In BOEVECSPRG ... 1704 In get_density_t ... 1705 SCF error (MAXDQ) = 7.0830742606249730 1706 SCF ITER = 2 1707 Time for ORTHOMYH = 0.0000000000000000 1708 In BOEVECSPRG ... 1709 In get_density_t ... 1710 SCF error (MAXDQ) = 0.98357210575371323 1711 SCF ITER = 3 1712 Time for ORTHOMYH = 0.0000000000000000 1713 In BOEVECSPRG ... 1714 In get_density_t ... 1715 SCF error (MAXDQ) = 0.13146650884439359 1716 SCF ITER = 4 1717 Time for ORTHOMYH = 0.0000000000000000 1718 In BOEVECSPRG ... 1719 In get_density_t ... 1720 SCF error (MAXDQ) = 1.8933575813582126E-002 1721 SCF ITER = 5 1722 Time for ORTHOMYH = 0.0000000000000000 1723 In BOEVECSPRG ... 1724 In get_density_t ... 1725 SCF error (MAXDQ) = 3.0323402952809886E-003 1726 SCF ITER = 6 1727 Time for ORTHOMYH = 0.0000000000000000 1728 In BOEVECSPRG ... 1729 In get_density_t ... 1730 SCF error (MAXDQ) = 3.3009951247092717E-004 1731 SCF ITER = 7 1732 Time for ORTHOMYH = 0.0000000000000000 1733 In BOEVECSPRG ... 1734 In get_density_t ... 1735 SCF error (MAXDQ) = 7.7020753290080179E-005 1736 37 0.672608 -35.4724225883 -0.02 1737 IGENX = 38 1738 Time for S diag = 0.00000000E+00 ms 1739 Time for ORTHOMYH = 0.0000000000000000 1740 In BOEVECSPRG ... 1741 In get_density_t ... 1742 In GETDELTAQ ... 1743 SCF ITER = 1 1744 Time for ORTHOMYH = 0.0000000000000000 1745 In BOEVECSPRG ... 1746 In get_density_t ... 1747 SCF error (MAXDQ) = 7.0833325650183969 1748 SCF ITER = 2 1749 Time for ORTHOMYH = 0.0000000000000000 1750 In BOEVECSPRG ... 1751 In get_density_t ... 1752 SCF error (MAXDQ) = 0.98439363131615609 1753 SCF ITER = 3 1754 Time for ORTHOMYH = 0.0000000000000000 1755 In BOEVECSPRG ... 1756 In get_density_t ... 1757 SCF error (MAXDQ) = 0.13151817746118744 1758 SCF ITER = 4 1759 Time for ORTHOMYH = 0.0000000000000000 1760 In BOEVECSPRG ... 1761 In get_density_t ... 1762 SCF error (MAXDQ) = 1.8902118296273862E-002 1763 SCF ITER = 5 1764 Time for ORTHOMYH = 0.0000000000000000 1765 In BOEVECSPRG ... 1766 In get_density_t ... 1767 SCF error (MAXDQ) = 3.0448596858509980E-003 1768 SCF ITER = 6 1769 Time for ORTHOMYH = 0.0000000000000000 1770 In BOEVECSPRG ... 1771 In get_density_t ... 1772 SCF error (MAXDQ) = 3.3195252954582033E-004 1773 SCF ITER = 7 1774 Time for ORTHOMYH = 0.0000000000000000 1775 In BOEVECSPRG ... 1776 In get_density_t ... 1777 SCF error (MAXDQ) = 7.7956119566846560E-005 1778 38 0.667782 -35.4762840841 -0.02 1779 IGENX = 39 1780 Time for S diag = 0.00000000E+00 ms 1781 Time for ORTHOMYH = 0.0000000000000000 1782 In BOEVECSPRG ... 1783 In get_density_t ... 1784 In GETDELTAQ ... 1785 SCF ITER = 1 1786 Time for ORTHOMYH = 0.0000000000000000 1787 In BOEVECSPRG ... 1788 In get_density_t ... 1789 SCF error (MAXDQ) = 7.0834264535609783 1790 SCF ITER = 2 1791 Time for ORTHOMYH = 0.0000000000000000 1792 In BOEVECSPRG ... 1793 In get_density_t ... 1794 SCF error (MAXDQ) = 0.98513941794552373 1795 SCF ITER = 3 1796 Time for ORTHOMYH = 0.0000000000000000 1797 In BOEVECSPRG ... 1798 In get_density_t ... 1799 SCF error (MAXDQ) = 0.13157170234630144 1800 SCF ITER = 4 1801 Time for ORTHOMYH = 0.0000000000000000 1802 In BOEVECSPRG ... 1803 In get_density_t ... 1804 SCF error (MAXDQ) = 1.8871143019714709E-002 1805 SCF ITER = 5 1806 Time for ORTHOMYH = 0.0000000000000000 1807 In BOEVECSPRG ... 1808 In get_density_t ... 1809 SCF error (MAXDQ) = 3.0580946218643490E-003 1810 SCF ITER = 6 1811 Time for ORTHOMYH = 0.0000000000000000 1812 In BOEVECSPRG ... 1813 In get_density_t ... 1814 SCF error (MAXDQ) = 3.3391351837830374E-004 1815 SCF ITER = 7 1816 Time for ORTHOMYH = 1.0000000000000000 1817 In BOEVECSPRG ... 1818 In get_density_t ... 1819 SCF error (MAXDQ) = 7.8922799105152208E-005 1820 39 0.662791 -35.4800946441 -0.02 1821 IGENX = 40 1822 Time for S diag = 1.00000000E+00 ms 1823 Time for ORTHOMYH = 0.0000000000000000 1824 In BOEVECSPRG ... 1825 In get_density_t ... 1826 In GETDELTAQ ... 1827 SCF ITER = 1 1828 Time for ORTHOMYH = 0.0000000000000000 1829 In BOEVECSPRG ... 1830 In get_density_t ... 1831 SCF error (MAXDQ) = 7.0833756618621795 1832 SCF ITER = 2 1833 Time for ORTHOMYH = 0.0000000000000000 1834 In BOEVECSPRG ... 1835 In get_density_t ... 1836 SCF error (MAXDQ) = 0.98581814220708219 1837 SCF ITER = 3 1838 Time for ORTHOMYH = 0.0000000000000000 1839 In BOEVECSPRG ... 1840 In get_density_t ... 1841 SCF error (MAXDQ) = 0.13162698179722687 1842 SCF ITER = 4 1843 Time for ORTHOMYH = 0.0000000000000000 1844 In BOEVECSPRG ... 1845 In get_density_t ... 1846 SCF error (MAXDQ) = 1.8840599607890973E-002 1847 SCF ITER = 5 1848 Time for ORTHOMYH = 0.0000000000000000 1849 In BOEVECSPRG ... 1850 In get_density_t ... 1851 SCF error (MAXDQ) = 3.0719442924693752E-003 1852 SCF ITER = 6 1853 Time for ORTHOMYH = 0.0000000000000000 1854 In BOEVECSPRG ... 1855 In get_density_t ... 1856 SCF error (MAXDQ) = 3.3596686413139842E-004 1857 SCF ITER = 7 1858 Time for ORTHOMYH = 0.0000000000000000 1859 In BOEVECSPRG ... 1860 In get_density_t ... 1861 SCF error (MAXDQ) = 7.9914669804614924E-005 1862 40 0.657648 -35.4838557169 -0.02 1863 IGENX = 41 1864 Time for S diag = 0.00000000E+00 ms 1865 Time for ORTHOMYH = 0.0000000000000000 1866 In BOEVECSPRG ... 1867 In get_density_t ... 1868 In GETDELTAQ ... 1869 SCF ITER = 1 1870 Time for ORTHOMYH = 0.0000000000000000 1871 In BOEVECSPRG ... 1872 In get_density_t ... 1873 SCF error (MAXDQ) = 7.0831979559276030 1874 SCF ITER = 2 1875 Time for ORTHOMYH = 0.0000000000000000 1876 In BOEVECSPRG ... 1877 In get_density_t ... 1878 SCF error (MAXDQ) = 0.98643761441806688 1879 SCF ITER = 3 1880 Time for ORTHOMYH = 0.0000000000000000 1881 In BOEVECSPRG ... 1882 In get_density_t ... 1883 SCF error (MAXDQ) = 0.13168392790688044 1884 SCF ITER = 4 1885 Time for ORTHOMYH = 0.0000000000000000 1886 In BOEVECSPRG ... 1887 In get_density_t ... 1888 SCF error (MAXDQ) = 1.8810444540042437E-002 1889 SCF ITER = 5 1890 Time for ORTHOMYH = 0.0000000000000000 1891 In BOEVECSPRG ... 1892 In get_density_t ... 1893 SCF error (MAXDQ) = 3.0863179958644515E-003 1894 SCF ITER = 6 1895 Time for ORTHOMYH = 0.0000000000000000 1896 In BOEVECSPRG ... 1897 In get_density_t ... 1898 SCF error (MAXDQ) = 3.3809853369953791E-004 1899 SCF ITER = 7 1900 Time for ORTHOMYH = 0.0000000000000000 1901 In BOEVECSPRG ... 1902 In get_density_t ... 1903 SCF error (MAXDQ) = 8.0926262445490948E-005 1904 41 0.652367 -35.4875685189 -0.02 1905 IGENX = 42 1906 Time for S diag = 0.00000000E+00 ms 1907 Time for ORTHOMYH = 0.0000000000000000 1908 In BOEVECSPRG ... 1909 In get_density_t ... 1910 In GETDELTAQ ... 1911 SCF ITER = 1 1912 Time for ORTHOMYH = 0.0000000000000000 1913 In BOEVECSPRG ... 1914 In get_density_t ... 1915 SCF error (MAXDQ) = 7.0829093124164633 1916 SCF ITER = 2 1917 Time for ORTHOMYH = 0.0000000000000000 1918 In BOEVECSPRG ... 1919 In get_density_t ... 1920 SCF error (MAXDQ) = 0.98700485590839682 1921 SCF ITER = 3 1922 Time for ORTHOMYH = 0.0000000000000000 1923 In BOEVECSPRG ... 1924 In get_density_t ... 1925 SCF error (MAXDQ) = 0.13174246467396988 1926 SCF ITER = 4 1927 Time for ORTHOMYH = 0.0000000000000000 1928 In BOEVECSPRG ... 1929 In get_density_t ... 1930 SCF error (MAXDQ) = 1.8780640466770415E-002 1931 SCF ITER = 5 1932 Time for ORTHOMYH = 0.0000000000000000 1933 In BOEVECSPRG ... 1934 In get_density_t ... 1935 SCF error (MAXDQ) = 3.1011342453686197E-003 1936 SCF ITER = 6 1937 Time for ORTHOMYH = 0.0000000000000000 1938 In BOEVECSPRG ... 1939 In get_density_t ... 1940 SCF error (MAXDQ) = 3.4029593194728758E-004 1941 SCF ITER = 7 1942 Time for ORTHOMYH = 0.0000000000000000 1943 In BOEVECSPRG ... 1944 In get_density_t ... 1945 SCF error (MAXDQ) = 8.1952702299270541E-005 1946 42 0.646960 -35.4912340666 -0.02 1947 IGENX = 43 1948 Time for S diag = 0.00000000E+00 ms 1949 Time for ORTHOMYH = 0.0000000000000000 1950 In BOEVECSPRG ... 1951 In get_density_t ... 1952 In GETDELTAQ ... 1953 SCF ITER = 1 1954 Time for ORTHOMYH = 0.0000000000000000 1955 In BOEVECSPRG ... 1956 In get_density_t ... 1957 SCF error (MAXDQ) = 7.0825240838355450 1958 SCF ITER = 2 1959 Time for ORTHOMYH = 0.0000000000000000 1960 In BOEVECSPRG ... 1961 In get_density_t ... 1962 SCF error (MAXDQ) = 0.98752617017178124 1963 SCF ITER = 3 1964 Time for ORTHOMYH = 0.0000000000000000 1965 In BOEVECSPRG ... 1966 In get_density_t ... 1967 SCF error (MAXDQ) = 0.13180252622393196 1968 SCF ITER = 4 1969 Time for ORTHOMYH = 0.0000000000000000 1970 In BOEVECSPRG ... 1971 In get_density_t ... 1972 SCF error (MAXDQ) = 1.8751155578945800E-002 1973 SCF ITER = 5 1974 Time for ORTHOMYH = 0.0000000000000000 1975 In BOEVECSPRG ... 1976 In get_density_t ... 1977 SCF error (MAXDQ) = 3.1163199341865955E-003 1978 SCF ITER = 6 1979 Time for ORTHOMYH = 0.0000000000000000 1980 In BOEVECSPRG ... 1981 In get_density_t ... 1982 SCF error (MAXDQ) = 3.4254776830439093E-004 1983 SCF ITER = 7 1984 Time for ORTHOMYH = 0.0000000000000000 1985 In BOEVECSPRG ... 1986 In get_density_t ... 1987 SCF error (MAXDQ) = 8.2989653836351707E-005 1988 43 0.641437 -35.4948532046 -0.02 1989 IGENX = 44 1990 Time for S diag = 0.00000000E+00 ms 1991 Time for ORTHOMYH = 0.0000000000000000 1992 In BOEVECSPRG ... 1993 In get_density_t ... 1994 In GETDELTAQ ... 1995 SCF ITER = 1 1996 Time for ORTHOMYH = 0.0000000000000000 1997 In BOEVECSPRG ... 1998 In get_density_t ... 1999 SCF error (MAXDQ) = 7.0820551498975286 2000 SCF ITER = 2 2001 Time for ORTHOMYH = 0.0000000000000000 2002 In BOEVECSPRG ... 2003 In get_density_t ... 2004 SCF error (MAXDQ) = 0.98800720835673794 2005 SCF ITER = 3 2006 Time for ORTHOMYH = 0.0000000000000000 2007 In BOEVECSPRG ... 2008 In get_density_t ... 2009 SCF error (MAXDQ) = 0.13186405516725941 2010 SCF ITER = 4 2011 Time for ORTHOMYH = 0.0000000000000000 2012 In BOEVECSPRG ... 2013 In get_density_t ... 2014 SCF error (MAXDQ) = 1.8721963025674637E-002 2015 SCF ITER = 5 2016 Time for ORTHOMYH = 0.0000000000000000 2017 In BOEVECSPRG ... 2018 In get_density_t ... 2019 SCF error (MAXDQ) = 3.1318095606744922E-003 2020 SCF ITER = 6 2021 Time for ORTHOMYH = 0.0000000000000000 2022 In BOEVECSPRG ... 2023 In get_density_t ... 2024 SCF error (MAXDQ) = 3.4484393418127146E-004 2025 SCF ITER = 7 2026 Time for ORTHOMYH = 0.0000000000000000 2027 In BOEVECSPRG ... 2028 In get_density_t ... 2029 SCF error (MAXDQ) = 8.4033270135064342E-005 2030 44 0.635809 -35.4984266291 -0.02 2031 IGENX = 45 2032 Time for S diag = 0.00000000E+00 ms 2033 Time for ORTHOMYH = 0.0000000000000000 2034 In BOEVECSPRG ... 2035 In get_density_t ... 2036 In GETDELTAQ ... 2037 SCF ITER = 1 2038 Time for ORTHOMYH = 0.0000000000000000 2039 In BOEVECSPRG ... 2040 In get_density_t ... 2041 SCF error (MAXDQ) = 7.0815140561411205 2042 SCF ITER = 2 2043 Time for ORTHOMYH = 0.0000000000000000 2044 In BOEVECSPRG ... 2045 In get_density_t ... 2046 SCF error (MAXDQ) = 0.98845302950880587 2047 SCF ITER = 3 2048 Time for ORTHOMYH = 0.0000000000000000 2049 In BOEVECSPRG ... 2050 In get_density_t ... 2051 SCF error (MAXDQ) = 0.13192700111222100 2052 SCF ITER = 4 2053 Time for ORTHOMYH = 0.0000000000000000 2054 In BOEVECSPRG ... 2055 In get_density_t ... 2056 SCF error (MAXDQ) = 1.8693040377287917E-002 2057 SCF ITER = 5 2058 Time for ORTHOMYH = 0.0000000000000000 2059 In BOEVECSPRG ... 2060 In get_density_t ... 2061 SCF error (MAXDQ) = 3.1475445119135692E-003 2062 SCF ITER = 6 2063 Time for ORTHOMYH = 0.0000000000000000 2064 In BOEVECSPRG ... 2065 In get_density_t ... 2066 SCF error (MAXDQ) = 3.4717539036821510E-004 2067 SCF ITER = 7 2068 Time for ORTHOMYH = 0.0000000000000000 2069 In BOEVECSPRG ... 2070 In get_density_t ... 2071 SCF error (MAXDQ) = 8.5080145045601796E-005 2072 45 0.630084 -35.5019549075 -0.02 2073 IGENX = 46 2074 Time for S diag = 0.00000000E+00 ms 2075 Time for ORTHOMYH = 0.0000000000000000 2076 In BOEVECSPRG ... 2077 In get_density_t ... 2078 In GETDELTAQ ... 2079 SCF ITER = 1 2080 Time for ORTHOMYH = 0.0000000000000000 2081 In BOEVECSPRG ... 2082 In get_density_t ... 2083 SCF error (MAXDQ) = 7.0809111408166787 2084 SCF ITER = 2 2085 Time for ORTHOMYH = 0.0000000000000000 2086 In BOEVECSPRG ... 2087 In get_density_t ... 2088 SCF error (MAXDQ) = 0.98886815593549771 2089 SCF ITER = 3 2090 Time for ORTHOMYH = 0.0000000000000000 2091 In BOEVECSPRG ... 2092 In get_density_t ... 2093 SCF error (MAXDQ) = 0.13199131933409058 2094 SCF ITER = 4 2095 Time for ORTHOMYH = 0.0000000000000000 2096 In BOEVECSPRG ... 2097 In get_density_t ... 2098 SCF error (MAXDQ) = 1.8664369131172309E-002 2099 SCF ITER = 5 2100 Time for ORTHOMYH = 0.0000000000000000 2101 In BOEVECSPRG ... 2102 In get_density_t ... 2103 SCF error (MAXDQ) = 3.1634724025730865E-003 2104 SCF ITER = 6 2105 Time for ORTHOMYH = 0.0000000000000000 2106 In BOEVECSPRG ... 2107 In get_density_t ... 2108 SCF error (MAXDQ) = 3.4953406425319855E-004 2109 SCF ITER = 7 2110 Time for ORTHOMYH = 0.0000000000000000 2111 In BOEVECSPRG ... 2112 In get_density_t ... 2113 SCF error (MAXDQ) = 8.6127270340186080E-005 2114 46 0.624270 -35.5054384951 -0.02 2115 IGENX = 47 2116 Time for S diag = 0.00000000E+00 ms 2117 Time for ORTHOMYH = 0.0000000000000000 2118 In BOEVECSPRG ... 2119 In get_density_t ... 2120 In GETDELTAQ ... 2121 SCF ITER = 1 2122 Time for ORTHOMYH = 0.0000000000000000 2123 In BOEVECSPRG ... 2124 In get_density_t ... 2125 SCF error (MAXDQ) = 7.0802556509417567 2126 SCF ITER = 2 2127 Time for ORTHOMYH = 0.0000000000000000 2128 In BOEVECSPRG ... 2129 In get_density_t ... 2130 SCF error (MAXDQ) = 0.98925662404260217 2131 SCF ITER = 3 2132 Time for ORTHOMYH = 0.0000000000000000 2133 In BOEVECSPRG ... 2134 In get_density_t ... 2135 SCF error (MAXDQ) = 0.13205696960305358 2136 SCF ITER = 4 2137 Time for ORTHOMYH = 0.0000000000000000 2138 In BOEVECSPRG ... 2139 In get_density_t ... 2140 SCF error (MAXDQ) = 1.8635934258264708E-002 2141 SCF ITER = 5 2142 Time for ORTHOMYH = 0.0000000000000000 2143 In BOEVECSPRG ... 2144 In get_density_t ... 2145 SCF error (MAXDQ) = 3.1795464667927487E-003 2146 SCF ITER = 6 2147 Time for ORTHOMYH = 0.0000000000000000 2148 In BOEVECSPRG ... 2149 In get_density_t ... 2150 SCF error (MAXDQ) = 3.5191275443369197E-004 2151 SCF ITER = 7 2152 Time for ORTHOMYH = 0.0000000000000000 2153 In BOEVECSPRG ... 2154 In get_density_t ... 2155 SCF error (MAXDQ) = 8.7171995676538216E-005 2156 47 0.618375 -35.5088777498 -0.02 2157 IGENX = 48 2158 Time for S diag = 0.00000000E+00 ms 2159 Time for ORTHOMYH = 0.0000000000000000 2160 In BOEVECSPRG ... 2161 In get_density_t ... 2162 In GETDELTAQ ... 2163 SCF ITER = 1 2164 Time for ORTHOMYH = 0.0000000000000000 2165 In BOEVECSPRG ... 2166 In get_density_t ... 2167 SCF error (MAXDQ) = 7.0795558483580017 2168 SCF ITER = 2 2169 Time for ORTHOMYH = 0.0000000000000000 2170 In BOEVECSPRG ... 2171 In get_density_t ... 2172 SCF error (MAXDQ) = 0.98962203095790668 2173 SCF ITER = 3 2174 Time for ORTHOMYH = 0.0000000000000000 2175 In BOEVECSPRG ... 2176 In get_density_t ... 2177 SCF error (MAXDQ) = 0.13212391516455801 2178 SCF ITER = 4 2179 Time for ORTHOMYH = 0.0000000000000000 2180 In BOEVECSPRG ... 2181 In get_density_t ... 2182 SCF error (MAXDQ) = 1.8607723786597252E-002 2183 SCF ITER = 5 2184 Time for ORTHOMYH = 0.0000000000000000 2185 In BOEVECSPRG ... 2186 In get_density_t ... 2187 SCF error (MAXDQ) = 3.1957250029985840E-003 2188 SCF ITER = 6 2189 Time for ORTHOMYH = 0.0000000000000000 2190 In BOEVECSPRG ... 2191 In get_density_t ... 2192 SCF error (MAXDQ) = 3.5430504478939362E-004 2193 SCF ITER = 7 2194 Time for ORTHOMYH = 0.0000000000000000 2195 In BOEVECSPRG ... 2196 In get_density_t ... 2197 SCF error (MAXDQ) = 8.8211992246511883E-005 2198 48 0.612405 -35.5122729442 -0.02 2199 IGENX = 49 2200 Time for S diag = 1.00000000E+00 ms 2201 Time for ORTHOMYH = 0.0000000000000000 2202 In BOEVECSPRG ... 2203 In get_density_t ... 2204 In GETDELTAQ ... 2205 SCF ITER = 1 2206 Time for ORTHOMYH = 0.0000000000000000 2207 In BOEVECSPRG ... 2208 In get_density_t ... 2209 SCF error (MAXDQ) = 7.0788191065556596 2210 SCF ITER = 2 2211 Time for ORTHOMYH = 0.0000000000000000 2212 In BOEVECSPRG ... 2213 In get_density_t ... 2214 SCF error (MAXDQ) = 0.98996757723476314 2215 SCF ITER = 3 2216 Time for ORTHOMYH = 0.0000000000000000 2217 In BOEVECSPRG ... 2218 In get_density_t ... 2219 SCF error (MAXDQ) = 0.13219212186011808 2220 SCF ITER = 4 2221 Time for ORTHOMYH = 0.0000000000000000 2222 In BOEVECSPRG ... 2223 In get_density_t ... 2224 SCF error (MAXDQ) = 1.8579728421500574E-002 2225 SCF ITER = 5 2226 Time for ORTHOMYH = 0.0000000000000000 2227 In BOEVECSPRG ... 2228 In get_density_t ... 2229 SCF error (MAXDQ) = 3.2119708635980349E-003 2230 SCF ITER = 6 2231 Time for ORTHOMYH = 0.0000000000000000 2232 In BOEVECSPRG ... 2233 In get_density_t ... 2234 SCF error (MAXDQ) = 3.5670522573816310E-004 2235 SCF ITER = 7 2236 Time for ORTHOMYH = 0.0000000000000000 2237 In BOEVECSPRG ... 2238 In get_density_t ... 2239 SCF error (MAXDQ) = 8.9245218971023554E-005 2240 49 0.606366 -35.5156242768 -0.02 2241 IGENX = 50 2242 Time for S diag = 0.00000000E+00 ms 2243 Time for ORTHOMYH = 0.0000000000000000 2244 In BOEVECSPRG ... 2245 In get_density_t ... 2246 In GETDELTAQ ... 2247 SCF ITER = 1 2248 Time for ORTHOMYH = 0.0000000000000000 2249 In BOEVECSPRG ... 2250 In get_density_t ... 2251 SCF error (MAXDQ) = 7.0780519989652477 2252 SCF ITER = 2 2253 Time for ORTHOMYH = 0.0000000000000000 2254 In BOEVECSPRG ... 2255 In get_density_t ... 2256 SCF error (MAXDQ) = 0.99029610591545603 2257 SCF ITER = 3 2258 Time for ORTHOMYH = 0.0000000000000000 2259 In BOEVECSPRG ... 2260 In get_density_t ... 2261 SCF error (MAXDQ) = 0.13226155738166223 2262 SCF ITER = 4 2263 Time for ORTHOMYH = 0.0000000000000000 2264 In BOEVECSPRG ... 2265 In get_density_t ... 2266 SCF error (MAXDQ) = 1.8551941199375754E-002 2267 SCF ITER = 5 2268 Time for ORTHOMYH = 1.0000000000000000 2269 In BOEVECSPRG ... 2270 In get_density_t ... 2271 SCF error (MAXDQ) = 3.2282509916877755E-003 2272 SCF ITER = 6 2273 Time for ORTHOMYH = 0.0000000000000000 2274 In BOEVECSPRG ... 2275 In get_density_t ... 2276 SCF error (MAXDQ) = 3.5910822282192445E-004 2277 SCF ITER = 7 2278 Time for ORTHOMYH = 0.0000000000000000 2279 In BOEVECSPRG ... 2280 In get_density_t ... 2281 SCF error (MAXDQ) = 9.0269893563976744E-005 2282 50 0.600264 -35.5189318812 -0.02 2283 IGENX = 51 2284 Time for S diag = 0.00000000E+00 ms 2285 Time for ORTHOMYH = 0.0000000000000000 2286 In BOEVECSPRG ... 2287 In get_density_t ... 2288 In GETDELTAQ ... 2289 SCF ITER = 1 2290 Time for ORTHOMYH = 0.0000000000000000 2291 In BOEVECSPRG ... 2292 In get_density_t ... 2293 SCF error (MAXDQ) = 7.0772603793706814 2294 SCF ITER = 2 2295 Time for ORTHOMYH = 0.0000000000000000 2296 In BOEVECSPRG ... 2297 In get_density_t ... 2298 SCF error (MAXDQ) = 0.99061013820903954 2299 SCF ITER = 3 2300 Time for ORTHOMYH = 0.0000000000000000 2301 In BOEVECSPRG ... 2302 In get_density_t ... 2303 SCF error (MAXDQ) = 0.13233219064439228 2304 SCF ITER = 4 2305 Time for ORTHOMYH = 0.0000000000000000 2306 In BOEVECSPRG ... 2307 In get_density_t ... 2308 SCF error (MAXDQ) = 1.8524357172329697E-002 2309 SCF ITER = 5 2310 Time for ORTHOMYH = 0.0000000000000000 2311 In BOEVECSPRG ... 2312 In get_density_t ... 2313 SCF error (MAXDQ) = 3.2445359992953060E-003 2314 SCF ITER = 6 2315 Time for ORTHOMYH = 0.0000000000000000 2316 In BOEVECSPRG ... 2317 In get_density_t ... 2318 SCF error (MAXDQ) = 3.6150953106250938E-004 2319 SCF ITER = 7 2320 Time for ORTHOMYH = 0.0000000000000000 2321 In BOEVECSPRG ... 2322 In get_density_t ... 2323 SCF error (MAXDQ) = 9.1284464564300727E-005 2324 51 0.594103 -35.5221958344 -0.02 2325 IGENX = 52 2326 Time for S diag = 0.00000000E+00 ms 2327 Time for ORTHOMYH = 0.0000000000000000 2328 In BOEVECSPRG ... 2329 In get_density_t ... 2330 In GETDELTAQ ... 2331 SCF ITER = 1 2332 Time for ORTHOMYH = 0.0000000000000000 2333 In BOEVECSPRG ... 2334 In get_density_t ... 2335 SCF error (MAXDQ) = 7.0764494550464256 2336 SCF ITER = 2 2337 Time for ORTHOMYH = 0.0000000000000000 2338 In BOEVECSPRG ... 2339 In get_density_t ... 2340 SCF error (MAXDQ) = 0.99091190602682122 2341 SCF ITER = 3 2342 Time for ORTHOMYH = 0.0000000000000000 2343 In BOEVECSPRG ... 2344 In get_density_t ... 2345 SCF error (MAXDQ) = 0.13240399126795110 2346 SCF ITER = 4 2347 Time for ORTHOMYH = 0.0000000000000000 2348 In BOEVECSPRG ... 2349 In get_density_t ... 2350 SCF error (MAXDQ) = 1.8496973124915939E-002 2351 SCF ITER = 5 2352 Time for ORTHOMYH = 0.0000000000000000 2353 In BOEVECSPRG ... 2354 In get_density_t ... 2355 SCF error (MAXDQ) = 3.2607997827948099E-003 2356 SCF ITER = 6 2357 Time for ORTHOMYH = 0.0000000000000000 2358 In BOEVECSPRG ... 2359 In get_density_t ... 2360 SCF error (MAXDQ) = 3.6390515614476149E-004 2361 SCF ITER = 7 2362 Time for ORTHOMYH = 0.0000000000000000 2363 In BOEVECSPRG ... 2364 In get_density_t ... 2365 SCF error (MAXDQ) = 9.2287586920147824E-005 2366 52 0.587888 -35.5254161644 -0.02 2367 IGENX = 53 2368 Time for S diag = 0.00000000E+00 ms 2369 Time for ORTHOMYH = 0.0000000000000000 2370 In BOEVECSPRG ... 2371 In get_density_t ... 2372 In GETDELTAQ ... 2373 SCF ITER = 1 2374 Time for ORTHOMYH = 0.0000000000000000 2375 In BOEVECSPRG ... 2376 In get_density_t ... 2377 SCF error (MAXDQ) = 7.0756238531812112 2378 SCF ITER = 2 2379 Time for ORTHOMYH = 0.0000000000000000 2380 In BOEVECSPRG ... 2381 In get_density_t ... 2382 SCF error (MAXDQ) = 0.99120338160410837 2383 SCF ITER = 3 2384 Time for ORTHOMYH = 0.0000000000000000 2385 In BOEVECSPRG ... 2386 In get_density_t ... 2387 SCF error (MAXDQ) = 0.13247692915229503 2388 SCF ITER = 4 2389 Time for ORTHOMYH = 0.0000000000000000 2390 In BOEVECSPRG ... 2391 In get_density_t ... 2392 SCF error (MAXDQ) = 1.8469787316944153E-002 2393 SCF ITER = 5 2394 Time for ORTHOMYH = 0.0000000000000000 2395 In BOEVECSPRG ... 2396 In get_density_t ... 2397 SCF error (MAXDQ) = 3.2770191777868884E-003 2398 SCF ITER = 6 2399 Time for ORTHOMYH = 0.0000000000000000 2400 In BOEVECSPRG ... 2401 In get_density_t ... 2402 SCF error (MAXDQ) = 3.6629156126999352E-004 2403 SCF ITER = 7 2404 Time for ORTHOMYH = 0.0000000000000000 2405 In BOEVECSPRG ... 2406 In get_density_t ... 2407 SCF error (MAXDQ) = 9.3278099872695641E-005 2408 53 0.581623 -35.5285928568 -0.02 2409 IGENX = 54 2410 Time for S diag = 0.00000000E+00 ms 2411 Time for ORTHOMYH = 0.0000000000000000 2412 In BOEVECSPRG ... 2413 In get_density_t ... 2414 In GETDELTAQ ... 2415 SCF ITER = 1 2416 Time for ORTHOMYH = 0.0000000000000000 2417 In BOEVECSPRG ... 2418 In get_density_t ... 2419 SCF error (MAXDQ) = 7.0747876811128805 2420 SCF ITER = 2 2421 Time for ORTHOMYH = 0.0000000000000000 2422 In BOEVECSPRG ... 2423 In get_density_t ... 2424 SCF error (MAXDQ) = 0.99148630442020558 2425 SCF ITER = 3 2426 Time for ORTHOMYH = 0.0000000000000000 2427 In BOEVECSPRG ... 2428 In get_density_t ... 2429 SCF error (MAXDQ) = 0.13255097413790251 2430 SCF ITER = 4 2431 Time for ORTHOMYH = 0.0000000000000000 2432 In BOEVECSPRG ... 2433 In get_density_t ... 2434 SCF error (MAXDQ) = 1.8442799252628372E-002 2435 SCF ITER = 5 2436 Time for ORTHOMYH = 0.0000000000000000 2437 In BOEVECSPRG ... 2438 In get_density_t ... 2439 SCF error (MAXDQ) = 3.2931736439197890E-003 2440 SCF ITER = 6 2441 Time for ORTHOMYH = 0.0000000000000000 2442 In BOEVECSPRG ... 2443 In get_density_t ... 2444 SCF error (MAXDQ) = 3.6866561801174313E-004 2445 SCF ITER = 7 2446 Time for ORTHOMYH = 0.0000000000000000 2447 In BOEVECSPRG ... 2448 In get_density_t ... 2449 SCF error (MAXDQ) = 9.4255006373833439E-005 2450 54 0.575312 -35.5317258608 -0.02 2451 IGENX = 55 2452 Time for S diag = 0.00000000E+00 ms 2453 Time for ORTHOMYH = 0.0000000000000000 2454 In BOEVECSPRG ... 2455 In get_density_t ... 2456 In GETDELTAQ ... 2457 SCF ITER = 1 2458 Time for ORTHOMYH = 0.0000000000000000 2459 In BOEVECSPRG ... 2460 In get_density_t ... 2461 SCF error (MAXDQ) = 7.0739445808619337 2462 SCF ITER = 2 2463 Time for ORTHOMYH = 0.0000000000000000 2464 In BOEVECSPRG ... 2465 In get_density_t ... 2466 SCF error (MAXDQ) = 0.99176220562208561 2467 SCF ITER = 3 2468 Time for ORTHOMYH = 0.0000000000000000 2469 In BOEVECSPRG ... 2470 In get_density_t ... 2471 SCF error (MAXDQ) = 0.13262609573654638 2472 SCF ITER = 4 2473 Time for ORTHOMYH = 0.0000000000000000 2474 In BOEVECSPRG ... 2475 In get_density_t ... 2476 SCF error (MAXDQ) = 1.8416009475655803E-002 2477 SCF ITER = 5 2478 Time for ORTHOMYH = 0.0000000000000000 2479 In BOEVECSPRG ... 2480 In get_density_t ... 2481 SCF error (MAXDQ) = 3.3092449826509496E-003 2482 SCF ITER = 6 2483 Time for ORTHOMYH = 0.0000000000000000 2484 In BOEVECSPRG ... 2485 In get_density_t ... 2486 SCF error (MAXDQ) = 3.7102456314808130E-004 2487 SCF ITER = 7 2488 Time for ORTHOMYH = 0.0000000000000000 2489 In BOEVECSPRG ... 2490 In get_density_t ... 2491 SCF error (MAXDQ) = 9.5217456012486323E-005 2492 55 0.568958 -35.5348150945 -0.02 2493 IGENX = 56 2494 Time for S diag = 0.00000000E+00 ms 2495 Time for ORTHOMYH = 0.0000000000000000 2496 In BOEVECSPRG ... 2497 In get_density_t ... 2498 In GETDELTAQ ... 2499 SCF ITER = 1 2500 Time for ORTHOMYH = 0.0000000000000000 2501 In BOEVECSPRG ... 2502 In get_density_t ... 2503 SCF error (MAXDQ) = 7.0730977784207862 2504 SCF ITER = 2 2505 Time for ORTHOMYH = 0.0000000000000000 2506 In BOEVECSPRG ... 2507 In get_density_t ... 2508 SCF error (MAXDQ) = 0.99203243014118891 2509 SCF ITER = 3 2510 Time for ORTHOMYH = 12.000000000000000 2511 In BOEVECSPRG ... 2512 In get_density_t ... 2513 SCF error (MAXDQ) = 0.13270226292756870 2514 SCF ITER = 4 2515 Time for ORTHOMYH = 20.000000000000000 2516 In BOEVECSPRG ... 2517 In get_density_t ... 2518 SCF error (MAXDQ) = 1.8389419384866046E-002 2519 SCF ITER = 5 2520 Time for ORTHOMYH = 4.0000000000000000 2521 In BOEVECSPRG ... 2522 In get_density_t ... 2523 SCF error (MAXDQ) = 3.3252170820375904E-003 2524 SCF ITER = 6 2525 Time for ORTHOMYH = 2.0000000000000000 2526 In BOEVECSPRG ... 2527 In get_density_t ... 2528 SCF error (MAXDQ) = 3.7336595901749092E-004 2529 SCF ITER = 7 2530 Time for ORTHOMYH = 13.000000000000000 2531 In BOEVECSPRG ... 2532 In get_density_t ... 2533 SCF error (MAXDQ) = 9.6164728121683751E-005 2534 56 0.562564 -35.5378604499 -0.02 2535 IGENX = 57 2536 Time for S diag = 0.00000000E+00 ms 2537 Time for ORTHOMYH = 0.0000000000000000 2538 In BOEVECSPRG ... 2539 In get_density_t ... 2540 In GETDELTAQ ... 2541 SCF ITER = 1 2542 Time for ORTHOMYH = 0.0000000000000000 2543 In BOEVECSPRG ... 2544 In get_density_t ... 2545 SCF error (MAXDQ) = 7.0722501282261190 2546 SCF ITER = 2 2547 Time for ORTHOMYH = 0.0000000000000000 2548 In BOEVECSPRG ... 2549 In get_density_t ... 2550 SCF error (MAXDQ) = 0.99229815668303334 2551 SCF ITER = 3 2552 Time for ORTHOMYH = 0.0000000000000000 2553 In BOEVECSPRG ... 2554 In get_density_t ... 2555 SCF error (MAXDQ) = 0.13277944400398001 2556 SCF ITER = 4 2557 Time for ORTHOMYH = 0.0000000000000000 2558 In BOEVECSPRG ... 2559 In get_density_t ... 2560 SCF error (MAXDQ) = 1.8363031072348712E-002 2561 SCF ITER = 5 2562 Time for ORTHOMYH = 0.0000000000000000 2563 In BOEVECSPRG ... 2564 In get_density_t ... 2565 SCF error (MAXDQ) = 3.3410756893809124E-003 2566 SCF ITER = 6 2567 Time for ORTHOMYH = 0.0000000000000000 2568 In BOEVECSPRG ... 2569 In get_density_t ... 2570 SCF error (MAXDQ) = 3.7568765905560131E-004 2571 SCF ITER = 7 2572 Time for ORTHOMYH = 0.0000000000000000 2573 In BOEVECSPRG ... 2574 In get_density_t ... 2575 SCF error (MAXDQ) = 9.7096217878345215E-005 2576 57 0.556134 -35.5408617976 -0.02 2577 IGENX = 58 2578 Time for S diag = 1.00000000E+00 ms 2579 Time for ORTHOMYH = 0.0000000000000000 2580 In BOEVECSPRG ... 2581 In get_density_t ... 2582 In GETDELTAQ ... 2583 SCF ITER = 1 2584 Time for ORTHOMYH = 0.0000000000000000 2585 In BOEVECSPRG ... 2586 In get_density_t ... 2587 SCF error (MAXDQ) = 7.0714041532115210 2588 SCF ITER = 2 2589 Time for ORTHOMYH = 0.0000000000000000 2590 In BOEVECSPRG ... 2591 In get_density_t ... 2592 SCF error (MAXDQ) = 0.99256041576042309 2593 SCF ITER = 3 2594 Time for ORTHOMYH = 0.0000000000000000 2595 In BOEVECSPRG ... 2596 In get_density_t ... 2597 SCF error (MAXDQ) = 0.13285760646560441 2598 SCF ITER = 4 2599 Time for ORTHOMYH = 0.0000000000000000 2600 In BOEVECSPRG ... 2601 In get_density_t ... 2602 SCF error (MAXDQ) = 1.8336847178624938E-002 2603 SCF ITER = 5 2604 Time for ORTHOMYH = 0.0000000000000000 2605 In BOEVECSPRG ... 2606 In get_density_t ... 2607 SCF error (MAXDQ) = 3.3568082040830172E-003 2608 SCF ITER = 6 2609 Time for ORTHOMYH = 0.0000000000000000 2610 In BOEVECSPRG ... 2611 In get_density_t ... 2612 SCF error (MAXDQ) = 3.7798777469377765E-004 2613 SCF ITER = 7 2614 Time for ORTHOMYH = 0.0000000000000000 2615 In BOEVECSPRG ... 2616 In get_density_t ... 2617 SCF error (MAXDQ) = 9.8011422464017173E-005 2618 58 0.549670 -35.5438189907 -0.02 2619 IGENX = 59 2620 Time for S diag = 0.00000000E+00 ms 2621 Time for ORTHOMYH = 0.0000000000000000 2622 In BOEVECSPRG ... 2623 In get_density_t ... 2624 In GETDELTAQ ... 2625 SCF ITER = 1 2626 Time for ORTHOMYH = 0.0000000000000000 2627 In BOEVECSPRG ... 2628 In get_density_t ... 2629 SCF error (MAXDQ) = 7.0705620808141756 2630 SCF ITER = 2 2631 Time for ORTHOMYH = 0.0000000000000000 2632 In BOEVECSPRG ... 2633 In get_density_t ... 2634 SCF error (MAXDQ) = 0.99282010593030190 2635 SCF ITER = 3 2636 Time for ORTHOMYH = 0.0000000000000000 2637 In BOEVECSPRG ... 2638 In get_density_t ... 2639 SCF error (MAXDQ) = 0.13293671694823317 2640 SCF ITER = 4 2641 Time for ORTHOMYH = 0.0000000000000000 2642 In BOEVECSPRG ... 2643 In get_density_t ... 2644 SCF error (MAXDQ) = 1.8310870768322052E-002 2645 SCF ITER = 5 2646 Time for ORTHOMYH = 0.0000000000000000 2647 In BOEVECSPRG ... 2648 In get_density_t ... 2649 SCF error (MAXDQ) = 3.3724034954173421E-003 2650 SCF ITER = 6 2651 Time for ORTHOMYH = 0.0000000000000000 2652 In BOEVECSPRG ... 2653 In get_density_t ... 2654 SCF error (MAXDQ) = 3.8026464732665577E-004 2655 SCF ITER = 7 2656 Time for ORTHOMYH = 0.0000000000000000 2657 In BOEVECSPRG ... 2658 In get_density_t ... 2659 SCF error (MAXDQ) = 9.8909930922208567E-005 2660 59 0.543174 -35.5467318686 -0.02 2661 IGENX = 60 2662 Time for S diag = 0.00000000E+00 ms 2663 Time for ORTHOMYH = 0.0000000000000000 2664 In BOEVECSPRG ... 2665 In get_density_t ... 2666 In GETDELTAQ ... 2667 SCF ITER = 1 2668 Time for ORTHOMYH = 0.0000000000000000 2669 In BOEVECSPRG ... 2670 In get_density_t ... 2671 SCF error (MAXDQ) = 7.0697258752823346 2672 SCF ITER = 2 2673 Time for ORTHOMYH = 0.0000000000000000 2674 In BOEVECSPRG ... 2675 In get_density_t ... 2676 SCF error (MAXDQ) = 0.99307800838165305 2677 SCF ITER = 3 2678 Time for ORTHOMYH = 0.0000000000000000 2679 In BOEVECSPRG ... 2680 In get_density_t ... 2681 SCF error (MAXDQ) = 0.13301674118333584 2682 SCF ITER = 4 2683 Time for ORTHOMYH = 0.0000000000000000 2684 In BOEVECSPRG ... 2685 In get_density_t ... 2686 SCF error (MAXDQ) = 1.8285105218988740E-002 2687 SCF ITER = 5 2688 Time for ORTHOMYH = 0.0000000000000000 2689 In BOEVECSPRG ... 2690 In get_density_t ... 2691 SCF error (MAXDQ) = 3.3878517386213280E-003 2692 SCF ITER = 6 2693 Time for ORTHOMYH = 0.0000000000000000 2694 In BOEVECSPRG ... 2695 In get_density_t ... 2696 SCF error (MAXDQ) = 3.8251682366935436E-004 2697 SCF ITER = 7 2698 Time for ORTHOMYH = 0.0000000000000000 2699 In BOEVECSPRG ... 2700 In get_density_t ... 2701 SCF error (MAXDQ) = 9.9791412693339687E-005 2702 60 0.536649 -35.5496002610 -0.02 2703 IGENX = 61 2704 Time for S diag = 0.00000000E+00 ms 2705 Time for ORTHOMYH = 0.0000000000000000 2706 In BOEVECSPRG ... 2707 In get_density_t ... 2708 In GETDELTAQ ... 2709 SCF ITER = 1 2710 Time for ORTHOMYH = 0.0000000000000000 2711 In BOEVECSPRG ... 2712 In get_density_t ... 2713 SCF error (MAXDQ) = 7.0688972666080003 2714 SCF ITER = 2 2715 Time for ORTHOMYH = 0.0000000000000000 2716 In BOEVECSPRG ... 2717 In get_density_t ... 2718 SCF error (MAXDQ) = 0.99333480002028041 2719 SCF ITER = 3 2720 Time for ORTHOMYH = 0.0000000000000000 2721 In BOEVECSPRG ... 2722 In get_density_t ... 2723 SCF error (MAXDQ) = 0.13309764398390200 2724 SCF ITER = 4 2725 Time for ORTHOMYH = 0.0000000000000000 2726 In BOEVECSPRG ... 2727 In get_density_t ... 2728 SCF error (MAXDQ) = 1.8259554125806376E-002 2729 SCF ITER = 5 2730 Time for ORTHOMYH = 0.0000000000000000 2731 In BOEVECSPRG ... 2732 In get_density_t ... 2733 SCF error (MAXDQ) = 3.4031442683843949E-003 2734 SCF ITER = 6 2735 Time for ORTHOMYH = 0.0000000000000000 2736 In BOEVECSPRG ... 2737 In get_density_t ... 2738 SCF error (MAXDQ) = 3.8474303185642711E-004 2739 SCF ITER = 7 2740 Time for ORTHOMYH = 0.0000000000000000 2741 In BOEVECSPRG ... 2742 In get_density_t ... 2743 SCF error (MAXDQ) = 1.0065560854299882E-004 2744 SCF ITER = 8 2745 Time for ORTHOMYH = 0.0000000000000000 2746 In BOEVECSPRG ... 2747 In get_density_t ... 2748 SCF error (MAXDQ) = 1.6800470595046413E-005 2749 61 0.530340 -35.5520143234 -0.02 2750 IGENX = 62 2751 Time for S diag = 0.00000000E+00 ms 2752 Time for ORTHOMYH = 0.0000000000000000 2753 In BOEVECSPRG ... 2754 In get_density_t ... 2755 In GETDELTAQ ... 2756 SCF ITER = 1 2757 Time for ORTHOMYH = 0.0000000000000000 2758 In BOEVECSPRG ... 2759 In get_density_t ... 2760 SCF error (MAXDQ) = 7.0680660408842781 2761 SCF ITER = 2 2762 Time for ORTHOMYH = 0.0000000000000000 2763 In BOEVECSPRG ... 2764 In get_density_t ... 2765 SCF error (MAXDQ) = 0.99359065523096368 2766 SCF ITER = 3 2767 Time for ORTHOMYH = 0.0000000000000000 2768 In BOEVECSPRG ... 2769 In get_density_t ... 2770 SCF error (MAXDQ) = 0.13318121211138156 2771 SCF ITER = 4 2772 Time for ORTHOMYH = 0.0000000000000000 2773 In BOEVECSPRG ... 2774 In get_density_t ... 2775 SCF error (MAXDQ) = 1.8234221550334273E-002 2776 SCF ITER = 5 2777 Time for ORTHOMYH = 0.0000000000000000 2778 In BOEVECSPRG ... 2779 In get_density_t ... 2780 SCF error (MAXDQ) = 3.4183175359053797E-003 2781 SCF ITER = 6 2782 Time for ORTHOMYH = 0.0000000000000000 2783 In BOEVECSPRG ... 2784 In get_density_t ... 2785 SCF error (MAXDQ) = 3.8694565609365128E-004 2786 SCF ITER = 7 2787 Time for ORTHOMYH = 0.0000000000000000 2788 In BOEVECSPRG ... 2789 In get_density_t ... 2790 SCF error (MAXDQ) = 1.0150259666885653E-004 2791 SCF ITER = 8 2792 Time for ORTHOMYH = 0.0000000000000000 2793 In BOEVECSPRG ... 2794 In get_density_t ... 2795 SCF error (MAXDQ) = 1.6979702698094457E-005 2796 62 0.523702 -35.5547899120 -0.02 2797 IGENX = 63 2798 Time for S diag = 0.00000000E+00 ms 2799 Time for ORTHOMYH = 0.0000000000000000 2800 In BOEVECSPRG ... 2801 In get_density_t ... 2802 In GETDELTAQ ... 2803 SCF ITER = 1 2804 Time for ORTHOMYH = 0.0000000000000000 2805 In BOEVECSPRG ... 2806 In get_density_t ... 2807 SCF error (MAXDQ) = 7.0672483569514242 2808 SCF ITER = 2 2809 Time for ORTHOMYH = 0.0000000000000000 2810 In BOEVECSPRG ... 2811 In get_density_t ... 2812 SCF error (MAXDQ) = 0.99384664409950263 2813 SCF ITER = 3 2814 Time for ORTHOMYH = 0.0000000000000000 2815 In BOEVECSPRG ... 2816 In get_density_t ... 2817 SCF error (MAXDQ) = 0.13326514139832191 2818 SCF ITER = 4 2819 Time for ORTHOMYH = 0.0000000000000000 2820 In BOEVECSPRG ... 2821 In get_density_t ... 2822 SCF error (MAXDQ) = 1.8209116565886196E-002 2823 SCF ITER = 5 2824 Time for ORTHOMYH = 0.0000000000000000 2825 In BOEVECSPRG ... 2826 In get_density_t ... 2827 SCF error (MAXDQ) = 3.4333076823448438E-003 2828 SCF ITER = 6 2829 Time for ORTHOMYH = 0.0000000000000000 2830 In BOEVECSPRG ... 2831 In get_density_t ... 2832 SCF error (MAXDQ) = 3.8911903632621314E-004 2833 SCF ITER = 7 2834 Time for ORTHOMYH = 0.0000000000000000 2835 In BOEVECSPRG ... 2836 In get_density_t ... 2837 SCF error (MAXDQ) = 1.0233164950057549E-004 2838 SCF ITER = 8 2839 Time for ORTHOMYH = 0.0000000000000000 2840 In BOEVECSPRG ... 2841 In get_density_t ... 2842 SCF error (MAXDQ) = 1.7151443523988341E-005 2843 63 0.517057 -35.5575205073 -0.02 2844 IGENX = 64 2845 Time for S diag = 0.00000000E+00 ms 2846 Time for ORTHOMYH = 0.0000000000000000 2847 In BOEVECSPRG ... 2848 In get_density_t ... 2849 In GETDELTAQ ... 2850 SCF ITER = 1 2851 Time for ORTHOMYH = 0.0000000000000000 2852 In BOEVECSPRG ... 2853 In get_density_t ... 2854 SCF error (MAXDQ) = 7.0664445915852108 2855 SCF ITER = 2 2856 Time for ORTHOMYH = 0.0000000000000000 2857 In BOEVECSPRG ... 2858 In get_density_t ... 2859 SCF error (MAXDQ) = 0.99410315108950997 2860 SCF ITER = 3 2861 Time for ORTHOMYH = 0.0000000000000000 2862 In BOEVECSPRG ... 2863 In get_density_t ... 2864 SCF error (MAXDQ) = 0.13334950509201637 2865 SCF ITER = 4 2866 Time for ORTHOMYH = 0.0000000000000000 2867 In BOEVECSPRG ... 2868 In get_density_t ... 2869 SCF error (MAXDQ) = 1.8184240933410090E-002 2870 SCF ITER = 5 2871 Time for ORTHOMYH = 0.0000000000000000 2872 In BOEVECSPRG ... 2873 In get_density_t ... 2874 SCF error (MAXDQ) = 3.4481123252281254E-003 2875 SCF ITER = 6 2876 Time for ORTHOMYH = 0.0000000000000000 2877 In BOEVECSPRG ... 2878 In get_density_t ... 2879 SCF error (MAXDQ) = 3.9126267347178167E-004 2880 SCF ITER = 7 2881 Time for ORTHOMYH = 0.0000000000000000 2882 In BOEVECSPRG ... 2883 In get_density_t ... 2884 SCF error (MAXDQ) = 1.0314278710821245E-004 2885 SCF ITER = 8 2886 Time for ORTHOMYH = 0.0000000000000000 2887 In BOEVECSPRG ... 2888 In get_density_t ... 2889 SCF error (MAXDQ) = 1.7315833738151820E-005 2890 64 0.510404 -35.5602059437 -0.02 2891 IGENX = 65 2892 Time for S diag = 0.00000000E+00 ms 2893 Time for ORTHOMYH = 0.0000000000000000 2894 In BOEVECSPRG ... 2895 In get_density_t ... 2896 In GETDELTAQ ... 2897 SCF ITER = 1 2898 Time for ORTHOMYH = 0.0000000000000000 2899 In BOEVECSPRG ... 2900 In get_density_t ... 2901 SCF error (MAXDQ) = 7.0656551708875810 2902 SCF ITER = 2 2903 Time for ORTHOMYH = 0.0000000000000000 2904 In BOEVECSPRG ... 2905 In get_density_t ... 2906 SCF error (MAXDQ) = 0.99436050676252963 2907 SCF ITER = 3 2908 Time for ORTHOMYH = 0.0000000000000000 2909 In BOEVECSPRG ... 2910 In get_density_t ... 2911 SCF error (MAXDQ) = 0.13343434849354097 2912 SCF ITER = 4 2913 Time for ORTHOMYH = 0.0000000000000000 2914 In BOEVECSPRG ... 2915 In get_density_t ... 2916 SCF error (MAXDQ) = 1.8159597058129417E-002 2917 SCF ITER = 5 2918 Time for ORTHOMYH = 0.0000000000000000 2919 In BOEVECSPRG ... 2920 In get_density_t ... 2921 SCF error (MAXDQ) = 3.4627288876450946E-003 2922 SCF ITER = 6 2923 Time for ORTHOMYH = 0.0000000000000000 2924 In BOEVECSPRG ... 2925 In get_density_t ... 2926 SCF error (MAXDQ) = 3.9337609070261292E-004 2927 SCF ITER = 7 2928 Time for ORTHOMYH = 0.0000000000000000 2929 In BOEVECSPRG ... 2930 In get_density_t ... 2931 SCF error (MAXDQ) = 1.0393603863922962E-004 2932 SCF ITER = 8 2933 Time for ORTHOMYH = 0.0000000000000000 2934 In BOEVECSPRG ... 2935 In get_density_t ... 2936 SCF error (MAXDQ) = 1.7473013993296593E-005 2937 65 0.503741 -35.5628460559 -0.02 2938 IGENX = 66 2939 Time for S diag = 1.00000000E+00 ms 2940 Time for ORTHOMYH = 0.0000000000000000 2941 In BOEVECSPRG ... 2942 In get_density_t ... 2943 In GETDELTAQ ... 2944 SCF ITER = 1 2945 Time for ORTHOMYH = 0.0000000000000000 2946 In BOEVECSPRG ... 2947 In get_density_t ... 2948 SCF error (MAXDQ) = 7.0648805403117549 2949 SCF ITER = 2 2950 Time for ORTHOMYH = 0.0000000000000000 2951 In BOEVECSPRG ... 2952 In get_density_t ... 2953 SCF error (MAXDQ) = 0.99461899299201173 2954 SCF ITER = 3 2955 Time for ORTHOMYH = 0.0000000000000000 2956 In BOEVECSPRG ... 2957 In get_density_t ... 2958 SCF error (MAXDQ) = 0.13351969540755504 2959 SCF ITER = 4 2960 Time for ORTHOMYH = 0.0000000000000000 2961 In BOEVECSPRG ... 2962 In get_density_t ... 2963 SCF error (MAXDQ) = 1.8135187729771296E-002 2964 SCF ITER = 5 2965 Time for ORTHOMYH = 0.0000000000000000 2966 In BOEVECSPRG ... 2967 In get_density_t ... 2968 SCF error (MAXDQ) = 3.4771547476322162E-003 2969 SCF ITER = 6 2970 Time for ORTHOMYH = 0.0000000000000000 2971 In BOEVECSPRG ... 2972 In get_density_t ... 2973 SCF error (MAXDQ) = 3.9545884419317501E-004 2974 SCF ITER = 7 2975 Time for ORTHOMYH = 0.0000000000000000 2976 In BOEVECSPRG ... 2977 In get_density_t ... 2978 SCF error (MAXDQ) = 1.0471144778156916E-004 2979 SCF ITER = 8 2980 Time for ORTHOMYH = 0.0000000000000000 2981 In BOEVECSPRG ... 2982 In get_density_t ... 2983 SCF error (MAXDQ) = 1.7623127409716055E-005 2984 66 0.497068 -35.5654406825 -0.02 2985 IGENX = 67 2986 Time for S diag = 1.00000000E+00 ms 2987 Time for ORTHOMYH = 0.0000000000000000 2988 In BOEVECSPRG ... 2989 In get_density_t ... 2990 In GETDELTAQ ... 2991 SCF ITER = 1 2992 Time for ORTHOMYH = 0.0000000000000000 2993 In BOEVECSPRG ... 2994 In get_density_t ... 2995 SCF error (MAXDQ) = 7.0641211432064548 2996 SCF ITER = 2 2997 Time for ORTHOMYH = 0.0000000000000000 2998 In BOEVECSPRG ... 2999 In get_density_t ... 3000 SCF error (MAXDQ) = 0.99487884770093782 3001 SCF ITER = 3 3002 Time for ORTHOMYH = 0.0000000000000000 3003 In BOEVECSPRG ... 3004 In get_density_t ... 3005 SCF error (MAXDQ) = 0.13360555314532840 3006 SCF ITER = 4 3007 Time for ORTHOMYH = 1.0000000000000000 3008 In BOEVECSPRG ... 3009 In get_density_t ... 3010 SCF error (MAXDQ) = 1.8111015935600827E-002 3011 SCF ITER = 5 3012 Time for ORTHOMYH = 0.0000000000000000 3013 In BOEVECSPRG ... 3014 In get_density_t ... 3015 SCF error (MAXDQ) = 3.4913873409617713E-003 3016 SCF ITER = 6 3017 Time for ORTHOMYH = 0.0000000000000000 3018 In BOEVECSPRG ... 3019 In get_density_t ... 3020 SCF error (MAXDQ) = 3.9751052933506559E-004 3021 SCF ITER = 7 3022 Time for ORTHOMYH = 0.0000000000000000 3023 In BOEVECSPRG ... 3024 In get_density_t ... 3025 SCF error (MAXDQ) = 1.0546907515696091E-004 3026 SCF ITER = 8 3027 Time for ORTHOMYH = 0.0000000000000000 3028 In BOEVECSPRG ... 3029 In get_density_t ... 3030 SCF error (MAXDQ) = 1.7766319818590670E-005 3031 67 0.490384 -35.5679896689 -0.02 3032 IGENX = 68 3033 Time for S diag = 1.00000000E+00 ms 3034 Time for ORTHOMYH = 0.0000000000000000 3035 In BOEVECSPRG ... 3036 In get_density_t ... 3037 In GETDELTAQ ... 3038 SCF ITER = 1 3039 Time for ORTHOMYH = 0.0000000000000000 3040 In BOEVECSPRG ... 3041 In get_density_t ... 3042 SCF error (MAXDQ) = 7.0633774058523358 3043 SCF ITER = 2 3044 Time for ORTHOMYH = 0.0000000000000000 3045 In BOEVECSPRG ... 3046 In get_density_t ... 3047 SCF error (MAXDQ) = 0.99514026917065035 3048 SCF ITER = 3 3049 Time for ORTHOMYH = 0.0000000000000000 3050 In BOEVECSPRG ... 3051 In get_density_t ... 3052 SCF error (MAXDQ) = 0.13369191639671507 3053 SCF ITER = 4 3054 Time for ORTHOMYH = 1.0000000000000000 3055 In BOEVECSPRG ... 3056 In get_density_t ... 3057 SCF error (MAXDQ) = 1.8087084725108449E-002 3058 SCF ITER = 5 3059 Time for ORTHOMYH = 0.0000000000000000 3060 In BOEVECSPRG ... 3061 In get_density_t ... 3062 SCF error (MAXDQ) = 3.5054242324524809E-003 3063 SCF ITER = 6 3064 Time for ORTHOMYH = 0.0000000000000000 3065 In BOEVECSPRG ... 3066 In get_density_t ... 3067 SCF error (MAXDQ) = 3.9953078513044193E-004 3068 SCF ITER = 7 3069 Time for ORTHOMYH = 0.0000000000000000 3070 In BOEVECSPRG ... 3071 In get_density_t ... 3072 SCF error (MAXDQ) = 1.0620900014968182E-004 3073 SCF ITER = 8 3074 Time for ORTHOMYH = 0.0000000000000000 3075 In BOEVECSPRG ... 3076 In get_density_t ... 3077 SCF error (MAXDQ) = 1.7902740786557292E-005 3078 68 0.483691 -35.5704928692 -0.02 3079 IGENX = 69 3080 Time for S diag = 1.00000000E+00 ms 3081 Time for ORTHOMYH = 0.0000000000000000 3082 In BOEVECSPRG ... 3083 In get_density_t ... 3084 In GETDELTAQ ... 3085 SCF ITER = 1 3086 Time for ORTHOMYH = 0.0000000000000000 3087 In BOEVECSPRG ... 3088 In get_density_t ... 3089 SCF error (MAXDQ) = 7.0626497273917312 3090 SCF ITER = 2 3091 Time for ORTHOMYH = 0.0000000000000000 3092 In BOEVECSPRG ... 3093 In get_density_t ... 3094 SCF error (MAXDQ) = 0.99540341995380199 3095 SCF ITER = 3 3096 Time for ORTHOMYH = 0.0000000000000000 3097 In BOEVECSPRG ... 3098 In get_density_t ... 3099 SCF error (MAXDQ) = 0.13377877021236140 3100 SCF ITER = 4 3101 Time for ORTHOMYH = 1.0000000000000000 3102 In BOEVECSPRG ... 3103 In get_density_t ... 3104 SCF error (MAXDQ) = 1.8063397112687229E-002 3105 SCF ITER = 5 3106 Time for ORTHOMYH = 0.0000000000000000 3107 In BOEVECSPRG ... 3108 In get_density_t ... 3109 SCF error (MAXDQ) = 3.5192631591879353E-003 3110 SCF ITER = 6 3111 Time for ORTHOMYH = 0.0000000000000000 3112 In BOEVECSPRG ... 3113 In get_density_t ... 3114 SCF error (MAXDQ) = 4.0151929441772927E-004 3115 SCF ITER = 7 3116 Time for ORTHOMYH = 0.0000000000000000 3117 In BOEVECSPRG ... 3118 In get_density_t ... 3119 SCF error (MAXDQ) = 1.0693132015293649E-004 3120 SCF ITER = 8 3121 Time for ORTHOMYH = 0.0000000000000000 3122 In BOEVECSPRG ... 3123 In get_density_t ... 3124 SCF error (MAXDQ) = 1.8032543253998501E-005 3125 69 0.476989 -35.5729501492 -0.02 3126 IGENX = 70 3127 Time for S diag = 0.00000000E+00 ms 3128 Time for ORTHOMYH = 0.0000000000000000 3129 In BOEVECSPRG ... 3130 In get_density_t ... 3131 In GETDELTAQ ... 3132 SCF ITER = 1 3133 Time for ORTHOMYH = 0.0000000000000000 3134 In BOEVECSPRG ... 3135 In get_density_t ... 3136 SCF error (MAXDQ) = 7.0619384734049770 3137 SCF ITER = 2 3138 Time for ORTHOMYH = 0.0000000000000000 3139 In BOEVECSPRG ... 3140 In get_density_t ... 3141 SCF error (MAXDQ) = 0.99566843042244146 3142 SCF ITER = 3 3143 Time for ORTHOMYH = 0.0000000000000000 3144 In BOEVECSPRG ... 3145 In get_density_t ... 3146 SCF error (MAXDQ) = 0.13386609230418600 3147 SCF ITER = 4 3148 Time for ORTHOMYH = 0.0000000000000000 3149 In BOEVECSPRG ... 3150 In get_density_t ... 3151 SCF error (MAXDQ) = 1.8039956012187330E-002 3152 SCF ITER = 5 3153 Time for ORTHOMYH = 0.0000000000000000 3154 In BOEVECSPRG ... 3155 In get_density_t ... 3156 SCF error (MAXDQ) = 3.5329020587562265E-003 3157 SCF ITER = 6 3158 Time for ORTHOMYH = 0.0000000000000000 3159 In BOEVECSPRG ... 3160 In get_density_t ... 3161 SCF error (MAXDQ) = 4.0347578424182462E-004 3162 SCF ITER = 7 3163 Time for ORTHOMYH = 0.0000000000000000 3164 In BOEVECSPRG ... 3165 In get_density_t ... 3166 SCF error (MAXDQ) = 1.0763615173758900E-004 3167 SCF ITER = 8 3168 Time for ORTHOMYH = 0.0000000000000000 3169 In BOEVECSPRG ... 3170 In get_density_t ... 3171 SCF error (MAXDQ) = 1.8155883387271921E-005 3172 70 0.470278 -35.5753613882 -0.02 3173 IGENX = 71 3174 Time for S diag = 0.00000000E+00 ms 3175 Time for ORTHOMYH = 0.0000000000000000 3176 In BOEVECSPRG ... 3177 In get_density_t ... 3178 In GETDELTAQ ... 3179 SCF ITER = 1 3180 Time for ORTHOMYH = 0.0000000000000000 3181 In BOEVECSPRG ... 3182 In get_density_t ... 3183 SCF error (MAXDQ) = 7.0612439721652693 3184 SCF ITER = 2 3185 Time for ORTHOMYH = 0.0000000000000000 3186 In BOEVECSPRG ... 3187 In get_density_t ... 3188 SCF error (MAXDQ) = 0.99593540197677410 3189 SCF ITER = 3 3190 Time for ORTHOMYH = 0.0000000000000000 3191 In BOEVECSPRG ... 3192 In get_density_t ... 3193 SCF error (MAXDQ) = 0.13395385480563893 3194 SCF ITER = 4 3195 Time for ORTHOMYH = 0.0000000000000000 3196 In BOEVECSPRG ... 3197 In get_density_t ... 3198 SCF error (MAXDQ) = 1.8016764188877765E-002 3199 SCF ITER = 5 3200 Time for ORTHOMYH = 0.0000000000000000 3201 In BOEVECSPRG ... 3202 In get_density_t ... 3203 SCF error (MAXDQ) = 3.5463390820907881E-003 3204 SCF ITER = 6 3205 Time for ORTHOMYH = 0.0000000000000000 3206 In BOEVECSPRG ... 3207 In get_density_t ... 3208 SCF error (MAXDQ) = 4.0540002464040104E-004 3209 SCF ITER = 7 3210 Time for ORTHOMYH = 0.0000000000000000 3211 In BOEVECSPRG ... 3212 In get_density_t ... 3213 SCF error (MAXDQ) = 1.0832362761992176E-004 3214 SCF ITER = 8 3215 Time for ORTHOMYH = 0.0000000000000000 3216 In BOEVECSPRG ... 3217 In get_density_t ... 3218 SCF error (MAXDQ) = 1.8272920408568538E-005 3219 71 0.463561 -35.5777264804 -0.02 3220 IGENX = 72 3221 Time for S diag = 0.00000000E+00 ms 3222 Time for ORTHOMYH = 0.0000000000000000 3223 In BOEVECSPRG ... 3224 In get_density_t ... 3225 In GETDELTAQ ... 3226 SCF ITER = 1 3227 Time for ORTHOMYH = 0.0000000000000000 3228 In BOEVECSPRG ... 3229 In get_density_t ... 3230 SCF error (MAXDQ) = 7.0605665128249564 3231 SCF ITER = 2 3232 Time for ORTHOMYH = 0.0000000000000000 3233 In BOEVECSPRG ... 3234 In get_density_t ... 3235 SCF error (MAXDQ) = 0.99620440994143622 3236 SCF ITER = 3 3237 Time for ORTHOMYH = 0.0000000000000000 3238 In BOEVECSPRG ... 3239 In get_density_t ... 3240 SCF error (MAXDQ) = 0.13404202562653977 3241 SCF ITER = 4 3242 Time for ORTHOMYH = 0.0000000000000000 3243 In BOEVECSPRG ... 3244 In get_density_t ... 3245 SCF error (MAXDQ) = 1.7993824229436184E-002 3246 SCF ITER = 5 3247 Time for ORTHOMYH = 0.0000000000000000 3248 In BOEVECSPRG ... 3249 In get_density_t ... 3250 SCF error (MAXDQ) = 3.5595725988322169E-003 3251 SCF ITER = 6 3252 Time for ORTHOMYH = 0.0000000000000000 3253 In BOEVECSPRG ... 3254 In get_density_t ... 3255 SCF error (MAXDQ) = 4.0729182656074059E-004 3256 SCF ITER = 7 3257 Time for ORTHOMYH = 0.0000000000000000 3258 In BOEVECSPRG ... 3259 In get_density_t ... 3260 SCF error (MAXDQ) = 1.0899389752883071E-004 3261 SCF ITER = 8 3262 Time for ORTHOMYH = 0.0000000000000000 3263 In BOEVECSPRG ... 3264 In get_density_t ... 3265 SCF error (MAXDQ) = 1.8383815931999337E-005 3266 72 0.456839 -35.5800453373 -0.01 3267 IGENX = 73 3268 Time for S diag = 0.00000000E+00 ms 3269 Time for ORTHOMYH = 0.0000000000000000 3270 In BOEVECSPRG ... 3271 In get_density_t ... 3272 In GETDELTAQ ... 3273 SCF ITER = 1 3274 Time for ORTHOMYH = 0.0000000000000000 3275 In BOEVECSPRG ... 3276 In get_density_t ... 3277 SCF error (MAXDQ) = 7.0599063449683257 3278 SCF ITER = 2 3279 Time for ORTHOMYH = 0.0000000000000000 3280 In BOEVECSPRG ... 3281 In get_density_t ... 3282 SCF error (MAXDQ) = 0.99647550617216352 3283 SCF ITER = 3 3284 Time for ORTHOMYH = 0.0000000000000000 3285 In BOEVECSPRG ... 3286 In get_density_t ... 3287 SCF error (MAXDQ) = 0.13413056948952273 3288 SCF ITER = 4 3289 Time for ORTHOMYH = 0.0000000000000000 3290 In BOEVECSPRG ... 3291 In get_density_t ... 3292 SCF error (MAXDQ) = 1.7971138521981400E-002 3293 SCF ITER = 5 3294 Time for ORTHOMYH = 0.0000000000000000 3295 In BOEVECSPRG ... 3296 In get_density_t ... 3297 SCF error (MAXDQ) = 3.5726011966896731E-003 3298 SCF ITER = 6 3299 Time for ORTHOMYH = 0.0000000000000000 3300 In BOEVECSPRG ... 3301 In get_density_t ... 3302 SCF error (MAXDQ) = 4.0915104021138626E-004 3303 SCF ITER = 7 3304 Time for ORTHOMYH = 0.0000000000000000 3305 In BOEVECSPRG ... 3306 In get_density_t ... 3307 SCF error (MAXDQ) = 1.0964712500349805E-004 3308 SCF ITER = 8 3309 Time for ORTHOMYH = 0.0000000000000000 3310 In BOEVECSPRG ... 3311 In get_density_t ... 3312 SCF error (MAXDQ) = 1.8488733763755150E-005 3313 73 0.450113 -35.5823178885 -0.01 3314 IGENX = 74 3315 Time for S diag = 0.00000000E+00 ms 3316 Time for ORTHOMYH = 0.0000000000000000 3317 In BOEVECSPRG ... 3318 In get_density_t ... 3319 In GETDELTAQ ... 3320 SCF ITER = 1 3321 Time for ORTHOMYH = 0.0000000000000000 3322 In BOEVECSPRG ... 3323 In get_density_t ... 3324 SCF error (MAXDQ) = 7.0592636790999350 3325 SCF ITER = 2 3326 Time for ORTHOMYH = 0.0000000000000000 3327 In BOEVECSPRG ... 3328 In get_density_t ... 3329 SCF error (MAXDQ) = 0.99674872139519444 3330 SCF ITER = 3 3331 Time for ORTHOMYH = 0.0000000000000000 3332 In BOEVECSPRG ... 3333 In get_density_t ... 3334 SCF error (MAXDQ) = 0.13421944872224278 3335 SCF ITER = 4 3336 Time for ORTHOMYH = 0.0000000000000000 3337 In BOEVECSPRG ... 3338 In get_density_t ... 3339 SCF error (MAXDQ) = 1.7948709245341310E-002 3340 SCF ITER = 5 3341 Time for ORTHOMYH = 0.0000000000000000 3342 In BOEVECSPRG ... 3343 In get_density_t ... 3344 SCF error (MAXDQ) = 3.5854236763284142E-003 3345 SCF ITER = 6 3346 Time for ORTHOMYH = 0.0000000000000000 3347 In BOEVECSPRG ... 3348 In get_density_t ... 3349 SCF error (MAXDQ) = 4.1097755241126244E-004 3350 SCF ITER = 7 3351 Time for ORTHOMYH = 0.0000000000000000 3352 In BOEVECSPRG ... 3353 In get_density_t ... 3354 SCF error (MAXDQ) = 1.1028348746100480E-004 3355 SCF ITER = 8 3356 Time for ORTHOMYH = 0.0000000000000000 3357 In BOEVECSPRG ... 3358 In get_density_t ... 3359 SCF error (MAXDQ) = 1.8587838857220262E-005 3360 74 0.443384 -35.5845440835 -0.01 3361 IGENX = 75 3362 Time for S diag = 0.00000000E+00 ms 3363 Time for ORTHOMYH = 0.0000000000000000 3364 In BOEVECSPRG ... 3365 In get_density_t ... 3366 In GETDELTAQ ... 3367 SCF ITER = 1 3368 Time for ORTHOMYH = 0.0000000000000000 3369 In BOEVECSPRG ... 3370 In get_density_t ... 3371 SCF error (MAXDQ) = 7.0586386877516825 3372 SCF ITER = 2 3373 Time for ORTHOMYH = 0.0000000000000000 3374 In BOEVECSPRG ... 3375 In get_density_t ... 3376 SCF error (MAXDQ) = 0.99702406730285564 3377 SCF ITER = 3 3378 Time for ORTHOMYH = 0.0000000000000000 3379 In BOEVECSPRG ... 3380 In get_density_t ... 3381 SCF error (MAXDQ) = 0.13430862386765674 3382 SCF ITER = 4 3383 Time for ORTHOMYH = 0.0000000000000000 3384 In BOEVECSPRG ... 3385 In get_density_t ... 3386 SCF error (MAXDQ) = 1.7926538362289079E-002 3387 SCF ITER = 5 3388 Time for ORTHOMYH = 0.0000000000000000 3389 In BOEVECSPRG ... 3390 In get_density_t ... 3391 SCF error (MAXDQ) = 3.5980390430119247E-003 3392 SCF ITER = 6 3393 Time for ORTHOMYH = 0.0000000000000000 3394 In BOEVECSPRG ... 3395 In get_density_t ... 3396 SCF error (MAXDQ) = 4.1277128428196530E-004 3397 SCF ITER = 7 3398 Time for ORTHOMYH = 0.0000000000000000 3399 In BOEVECSPRG ... 3400 In get_density_t ... 3401 SCF error (MAXDQ) = 1.1090317405326733E-004 3402 SCF ITER = 8 3403 Time for ORTHOMYH = 0.0000000000000000 3404 In BOEVECSPRG ... 3405 In get_density_t ... 3406 SCF error (MAXDQ) = 1.8681297534017816E-005 3407 75 0.436654 -35.5867238929 -0.01 3408 IGENX = 76 3409 Time for S diag = 0.00000000E+00 ms 3410 Time for ORTHOMYH = 1.0000000000000000 3411 In BOEVECSPRG ... 3412 In get_density_t ... 3413 In GETDELTAQ ... 3414 SCF ITER = 1 3415 Time for ORTHOMYH = 0.0000000000000000 3416 In BOEVECSPRG ... 3417 In get_density_t ... 3418 SCF error (MAXDQ) = 7.0580315069703072 3419 SCF ITER = 2 3420 Time for ORTHOMYH = 0.0000000000000000 3421 In BOEVECSPRG ... 3422 In get_density_t ... 3423 SCF error (MAXDQ) = 0.99730153843096270 3424 SCF ITER = 3 3425 Time for ORTHOMYH = 0.0000000000000000 3426 In BOEVECSPRG ... 3427 In get_density_t ... 3428 SCF error (MAXDQ) = 0.13439805415257000 3429 SCF ITER = 4 3430 Time for ORTHOMYH = 0.0000000000000000 3431 In BOEVECSPRG ... 3432 In get_density_t ... 3433 SCF error (MAXDQ) = 1.7904627620575209E-002 3434 SCF ITER = 5 3435 Time for ORTHOMYH = 0.0000000000000000 3436 In BOEVECSPRG ... 3437 In get_density_t ... 3438 SCF error (MAXDQ) = 3.6104464984841877E-003 3439 SCF ITER = 6 3440 Time for ORTHOMYH = 0.0000000000000000 3441 In BOEVECSPRG ... 3442 In get_density_t ... 3443 SCF error (MAXDQ) = 4.1453218925069368E-004 3444 SCF ITER = 7 3445 Time for ORTHOMYH = 0.0000000000000000 3446 In BOEVECSPRG ... 3447 In get_density_t ... 3448 SCF error (MAXDQ) = 1.1150638490531328E-004 3449 SCF ITER = 8 3450 Time for ORTHOMYH = 0.0000000000000000 3451 In BOEVECSPRG ... 3452 In get_density_t ... 3453 SCF error (MAXDQ) = 1.8769276694696746E-005 3454 76 0.429925 -35.5888573091 -0.01 3455 IGENX = 77 3456 Time for S diag = 0.00000000E+00 ms 3457 Time for ORTHOMYH = 0.0000000000000000 3458 In BOEVECSPRG ... 3459 In get_density_t ... 3460 In GETDELTAQ ... 3461 SCF ITER = 1 3462 Time for ORTHOMYH = 0.0000000000000000 3463 In BOEVECSPRG ... 3464 In get_density_t ... 3465 SCF error (MAXDQ) = 7.0574422380193997 3466 SCF ITER = 2 3467 Time for ORTHOMYH = 0.0000000000000000 3468 In BOEVECSPRG ... 3469 In get_density_t ... 3470 SCF error (MAXDQ) = 0.99758111383165904 3471 SCF ITER = 3 3472 Time for ORTHOMYH = 0.0000000000000000 3473 In BOEVECSPRG ... 3474 In get_density_t ... 3475 SCF error (MAXDQ) = 0.13448769784803527 3476 SCF ITER = 4 3477 Time for ORTHOMYH = 0.0000000000000000 3478 In BOEVECSPRG ... 3479 In get_density_t ... 3480 SCF error (MAXDQ) = 1.7882978553449225E-002 3481 SCF ITER = 5 3482 Time for ORTHOMYH = 0.0000000000000000 3483 In BOEVECSPRG ... 3484 In get_density_t ... 3485 SCF error (MAXDQ) = 3.6226454314862711E-003 3486 SCF ITER = 6 3487 Time for ORTHOMYH = 0.0000000000000000 3488 In BOEVECSPRG ... 3489 In get_density_t ... 3490 SCF error (MAXDQ) = 4.1626025061042293E-004 3491 SCF ITER = 7 3492 Time for ORTHOMYH = 0.0000000000000000 3493 In BOEVECSPRG ... 3494 In get_density_t ... 3495 SCF error (MAXDQ) = 1.1209332941453098E-004 3496 SCF ITER = 8 3497 Time for ORTHOMYH = 0.0000000000000000 3498 In BOEVECSPRG ... 3499 In get_density_t ... 3500 SCF error (MAXDQ) = 1.8851943267506055E-005 3501 77 0.423199 -35.5909443479 -0.01 3502 IGENX = 78 3503 Time for S diag = 0.00000000E+00 ms 3504 Time for ORTHOMYH = 0.0000000000000000 3505 In BOEVECSPRG ... 3506 In get_density_t ... 3507 In GETDELTAQ ... 3508 SCF ITER = 1 3509 Time for ORTHOMYH = 0.0000000000000000 3510 In BOEVECSPRG ... 3511 In get_density_t ... 3512 SCF error (MAXDQ) = 7.0568709491745985 3513 SCF ITER = 2 3514 Time for ORTHOMYH = 0.0000000000000000 3515 In BOEVECSPRG ... 3516 In get_density_t ... 3517 SCF error (MAXDQ) = 0.99786275856721884 3518 SCF ITER = 3 3519 Time for ORTHOMYH = 0.0000000000000000 3520 In BOEVECSPRG ... 3521 In get_density_t ... 3522 SCF error (MAXDQ) = 0.13457751255148698 3523 SCF ITER = 4 3524 Time for ORTHOMYH = 0.0000000000000000 3525 In BOEVECSPRG ... 3526 In get_density_t ... 3527 SCF error (MAXDQ) = 1.7861592484875288E-002 3528 SCF ITER = 5 3529 Time for ORTHOMYH = 0.0000000000000000 3530 In BOEVECSPRG ... 3531 In get_density_t ... 3532 SCF error (MAXDQ) = 3.6346354083826027E-003 3533 SCF ITER = 6 3534 Time for ORTHOMYH = 0.0000000000000000 3535 In BOEVECSPRG ... 3536 In get_density_t ... 3537 SCF error (MAXDQ) = 4.1795548007877992E-004 3538 SCF ITER = 7 3539 Time for ORTHOMYH = 0.0000000000000000 3540 In BOEVECSPRG ... 3541 In get_density_t ... 3542 SCF error (MAXDQ) = 1.1266422580513691E-004 3543 SCF ITER = 8 3544 Time for ORTHOMYH = 0.0000000000000000 3545 In BOEVECSPRG ... 3546 In get_density_t ... 3547 SCF error (MAXDQ) = 1.8929464406514107E-005 3548 78 0.416476 -35.5929850489 -0.01 3549 IGENX = 79 3550 Time for S diag = 0.00000000E+00 ms 3551 Time for ORTHOMYH = 0.0000000000000000 3552 In BOEVECSPRG ... 3553 In get_density_t ... 3554 In GETDELTAQ ... 3555 SCF ITER = 1 3556 Time for ORTHOMYH = 0.0000000000000000 3557 In BOEVECSPRG ... 3558 In get_density_t ... 3559 SCF error (MAXDQ) = 7.0563176775286163 3560 SCF ITER = 2 3561 Time for ORTHOMYH = 0.0000000000000000 3562 In BOEVECSPRG ... 3563 In get_density_t ... 3564 SCF error (MAXDQ) = 0.99814642504616868 3565 SCF ITER = 3 3566 Time for ORTHOMYH = 0.0000000000000000 3567 In BOEVECSPRG ... 3568 In get_density_t ... 3569 SCF error (MAXDQ) = 0.13466745540878922 3570 SCF ITER = 4 3571 Time for ORTHOMYH = 0.0000000000000000 3572 In BOEVECSPRG ... 3573 In get_density_t ... 3574 SCF error (MAXDQ) = 1.7840470536084618E-002 3575 SCF ITER = 5 3576 Time for ORTHOMYH = 1.0000000000000000 3577 In BOEVECSPRG ... 3578 In get_density_t ... 3579 SCF error (MAXDQ) = 3.6464161640737958E-003 3580 SCF ITER = 6 3581 Time for ORTHOMYH = 0.0000000000000000 3582 In BOEVECSPRG ... 3583 In get_density_t ... 3584 SCF error (MAXDQ) = 4.1961791504291357E-004 3585 SCF ITER = 7 3586 Time for ORTHOMYH = 0.0000000000000000 3587 In BOEVECSPRG ... 3588 In get_density_t ... 3589 SCF error (MAXDQ) = 1.1321929920216078E-004 3590 SCF ITER = 8 3591 Time for ORTHOMYH = 0.0000000000000000 3592 In BOEVECSPRG ... 3593 In get_density_t ... 3594 SCF error (MAXDQ) = 1.9002006275581351E-005 3595 79 0.409760 -35.5949794764 -0.01 3596 IGENX = 80 3597 Time for S diag = 0.00000000E+00 ms 3598 Time for ORTHOMYH = 0.0000000000000000 3599 In BOEVECSPRG ... 3600 In get_density_t ... 3601 In GETDELTAQ ... 3602 SCF ITER = 1 3603 Time for ORTHOMYH = 0.0000000000000000 3604 In BOEVECSPRG ... 3605 In get_density_t ... 3606 SCF error (MAXDQ) = 7.0557824307554320 3607 SCF ITER = 2 3608 Time for ORTHOMYH = 0.0000000000000000 3609 In BOEVECSPRG ... 3610 In get_density_t ... 3611 SCF error (MAXDQ) = 0.99843205420972980 3612 SCF ITER = 3 3613 Time for ORTHOMYH = 0.0000000000000000 3614 In BOEVECSPRG ... 3615 In get_density_t ... 3616 SCF error (MAXDQ) = 0.13475748328813231 3617 SCF ITER = 4 3618 Time for ORTHOMYH = 0.0000000000000000 3619 In BOEVECSPRG ... 3620 In get_density_t ... 3621 SCF error (MAXDQ) = 1.7819613631814724E-002 3622 SCF ITER = 5 3623 Time for ORTHOMYH = 0.0000000000000000 3624 In BOEVECSPRG ... 3625 In get_density_t ... 3626 SCF error (MAXDQ) = 3.6579875929014793E-003 3627 SCF ITER = 6 3628 Time for ORTHOMYH = 0.0000000000000000 3629 In BOEVECSPRG ... 3630 In get_density_t ... 3631 SCF error (MAXDQ) = 4.2124761807227351E-004 3632 SCF ITER = 7 3633 Time for ORTHOMYH = 0.0000000000000000 3634 In BOEVECSPRG ... 3635 In get_density_t ... 3636 SCF error (MAXDQ) = 1.1375878222563696E-004 3637 SCF ITER = 8 3638 Time for ORTHOMYH = 0.0000000000000000 3639 In BOEVECSPRG ... 3640 In get_density_t ... 3641 SCF error (MAXDQ) = 1.9069734604859612E-005 3642 80 0.403051 -35.5969277202 -0.01 3643 IGENX = 81 3644 Time for S diag = 0.00000000E+00 ms 3645 Time for ORTHOMYH = 0.0000000000000000 3646 In BOEVECSPRG ... 3647 In get_density_t ... 3648 In GETDELTAQ ... 3649 SCF ITER = 1 3650 Time for ORTHOMYH = 0.0000000000000000 3651 In BOEVECSPRG ... 3652 In get_density_t ... 3653 SCF error (MAXDQ) = 7.0552651887964233 3654 SCF ITER = 2 3655 Time for ORTHOMYH = 0.0000000000000000 3656 In BOEVECSPRG ... 3657 In get_density_t ... 3658 SCF error (MAXDQ) = 0.99871957659929822 3659 SCF ITER = 3 3660 Time for ORTHOMYH = 0.0000000000000000 3661 In BOEVECSPRG ... 3662 In get_density_t ... 3663 SCF error (MAXDQ) = 0.13484755292232897 3664 SCF ITER = 4 3665 Time for ORTHOMYH = 0.0000000000000000 3666 In BOEVECSPRG ... 3667 In get_density_t ... 3668 SCF error (MAXDQ) = 1.7799022510104678E-002 3669 SCF ITER = 5 3670 Time for ORTHOMYH = 0.0000000000000000 3671 In BOEVECSPRG ... 3672 In get_density_t ... 3673 SCF error (MAXDQ) = 3.6693497405636544E-003 3674 SCF ITER = 6 3675 Time for ORTHOMYH = 0.0000000000000000 3676 In BOEVECSPRG ... 3677 In get_density_t ... 3678 SCF error (MAXDQ) = 4.2284467444453355E-004 3679 SCF ITER = 7 3680 Time for ORTHOMYH = 0.0000000000000000 3681 In BOEVECSPRG ... 3682 In get_density_t ... 3683 SCF error (MAXDQ) = 1.1428291236259547E-004 3684 SCF ITER = 8 3685 Time for ORTHOMYH = 0.0000000000000000 3686 In BOEVECSPRG ... 3687 In get_density_t ... 3688 SCF error (MAXDQ) = 1.9132813848077301E-005 3689 81 0.396352 -35.5988298961 -0.01 3690 IGENX = 82 3691 Time for S diag = 0.00000000E+00 ms 3692 Time for ORTHOMYH = 0.0000000000000000 3693 In BOEVECSPRG ... 3694 In get_density_t ... 3695 In GETDELTAQ ... 3696 SCF ITER = 1 3697 Time for ORTHOMYH = 0.0000000000000000 3698 In BOEVECSPRG ... 3699 In get_density_t ... 3700 SCF error (MAXDQ) = 7.0547659054533316 3701 SCF ITER = 2 3702 Time for ORTHOMYH = 0.0000000000000000 3703 In BOEVECSPRG ... 3704 In get_density_t ... 3705 SCF error (MAXDQ) = 0.99900891330771247 3706 SCF ITER = 3 3707 Time for ORTHOMYH = 0.0000000000000000 3708 In BOEVECSPRG ... 3709 In get_density_t ... 3710 SCF error (MAXDQ) = 0.13493762102613815 3711 SCF ITER = 4 3712 Time for ORTHOMYH = 0.0000000000000000 3713 In BOEVECSPRG ... 3714 In get_density_t ... 3715 SCF error (MAXDQ) = 1.7778697729532889E-002 3716 SCF ITER = 5 3717 Time for ORTHOMYH = 0.0000000000000000 3718 In BOEVECSPRG ... 3719 In get_density_t ... 3720 SCF error (MAXDQ) = 3.6805027979740501E-003 3721 SCF ITER = 6 3722 Time for ORTHOMYH = 0.0000000000000000 3723 In BOEVECSPRG ... 3724 In get_density_t ... 3725 SCF error (MAXDQ) = 4.2440919161956803E-004 3726 SCF ITER = 7 3727 Time for ORTHOMYH = 0.0000000000000000 3728 In BOEVECSPRG ... 3729 In get_density_t ... 3730 SCF error (MAXDQ) = 1.1479193246721753E-004 3731 SCF ITER = 8 3732 Time for ORTHOMYH = 0.0000000000000000 3733 In BOEVECSPRG ... 3734 In get_density_t ... 3735 SCF error (MAXDQ) = 1.9191407020169304E-005 3736 82 0.389664 -35.6006861464 -0.01 3737 IGENX = 83 3738 Time for S diag = 0.00000000E+00 ms 3739 Time for ORTHOMYH = 0.0000000000000000 3740 In BOEVECSPRG ... 3741 In get_density_t ... 3742 In GETDELTAQ ... 3743 SCF ITER = 1 3744 Time for ORTHOMYH = 0.0000000000000000 3745 In BOEVECSPRG ... 3746 In get_density_t ... 3747 SCF error (MAXDQ) = 7.0542845098780669 3748 SCF ITER = 2 3749 Time for ORTHOMYH = 0.0000000000000000 3750 In BOEVECSPRG ... 3751 In get_density_t ... 3752 SCF error (MAXDQ) = 0.99929997683558525 3753 SCF ITER = 3 3754 Time for ORTHOMYH = 0.0000000000000000 3755 In BOEVECSPRG ... 3756 In get_density_t ... 3757 SCF error (MAXDQ) = 0.13502764439388959 3758 SCF ITER = 4 3759 Time for ORTHOMYH = 0.0000000000000000 3760 In BOEVECSPRG ... 3761 In get_density_t ... 3762 SCF error (MAXDQ) = 1.7758639679196553E-002 3763 SCF ITER = 5 3764 Time for ORTHOMYH = 0.0000000000000000 3765 In BOEVECSPRG ... 3766 In get_density_t ... 3767 SCF error (MAXDQ) = 3.6914470922897458E-003 3768 SCF ITER = 6 3769 Time for ORTHOMYH = 0.0000000000000000 3770 In BOEVECSPRG ... 3771 In get_density_t ... 3772 SCF error (MAXDQ) = 4.2594129742123954E-004 3773 SCF ITER = 7 3774 Time for ORTHOMYH = 0.0000000000000000 3775 In BOEVECSPRG ... 3776 In get_density_t ... 3777 SCF error (MAXDQ) = 1.1528608951760777E-004 3778 SCF ITER = 8 3779 Time for ORTHOMYH = 0.0000000000000000 3780 In BOEVECSPRG ... 3781 In get_density_t ... 3782 SCF error (MAXDQ) = 1.9245675634937953E-005 3783 83 0.382990 -35.6024966403 -0.01 3784 IGENX = 84 3785 Time for S diag = 0.00000000E+00 ms 3786 Time for ORTHOMYH = 0.0000000000000000 3787 In BOEVECSPRG ... 3788 In get_density_t ... 3789 In GETDELTAQ ... 3790 SCF ITER = 1 3791 Time for ORTHOMYH = 0.0000000000000000 3792 In BOEVECSPRG ... 3793 In get_density_t ... 3794 SCF error (MAXDQ) = 7.0538209079603007 3795 SCF ITER = 2 3796 Time for ORTHOMYH = 0.0000000000000000 3797 In BOEVECSPRG ... 3798 In get_density_t ... 3799 SCF error (MAXDQ) = 0.99959267186449852 3800 SCF ITER = 3 3801 Time for ORTHOMYH = 0.0000000000000000 3802 In BOEVECSPRG ... 3803 In get_density_t ... 3804 SCF error (MAXDQ) = 0.13511757998325113 3805 SCF ITER = 4 3806 Time for ORTHOMYH = 0.0000000000000000 3807 In BOEVECSPRG ... 3808 In get_density_t ... 3809 SCF error (MAXDQ) = 1.7738848587987022E-002 3810 SCF ITER = 5 3811 Time for ORTHOMYH = 0.0000000000000000 3812 In BOEVECSPRG ... 3813 In get_density_t ... 3814 SCF error (MAXDQ) = 3.7021830828952718E-003 3815 SCF ITER = 6 3816 Time for ORTHOMYH = 1.0000000000000000 3817 In BOEVECSPRG ... 3818 In get_density_t ... 3819 SCF error (MAXDQ) = 4.2744113948234297E-004 3820 SCF ITER = 7 3821 Time for ORTHOMYH = 0.0000000000000000 3822 In BOEVECSPRG ... 3823 In get_density_t ... 3824 SCF error (MAXDQ) = 1.1576563486592750E-004 3825 SCF ITER = 8 3826 Time for ORTHOMYH = 0.0000000000000000 3827 In BOEVECSPRG ... 3828 In get_density_t ... 3829 SCF error (MAXDQ) = 1.9295779637829025E-005 3830 84 0.376330 -35.6042615740 -0.01 3831 IGENX = 85 3832 Time for S diag = 0.00000000E+00 ms 3833 Time for ORTHOMYH = 0.0000000000000000 3834 In BOEVECSPRG ... 3835 In get_density_t ... 3836 In GETDELTAQ ... 3837 SCF ITER = 1 3838 Time for ORTHOMYH = 0.0000000000000000 3839 In BOEVECSPRG ... 3840 In get_density_t ... 3841 SCF error (MAXDQ) = 7.0533749836167923 3842 SCF ITER = 2 3843 Time for ORTHOMYH = 0.0000000000000000 3844 In BOEVECSPRG ... 3845 In get_density_t ... 3846 SCF error (MAXDQ) = 0.99988689595471336 3847 SCF ITER = 3 3848 Time for ORTHOMYH = 0.0000000000000000 3849 In BOEVECSPRG ... 3850 In get_density_t ... 3851 SCF error (MAXDQ) = 0.13520738498903473 3852 SCF ITER = 4 3853 Time for ORTHOMYH = 0.0000000000000000 3854 In BOEVECSPRG ... 3855 In get_density_t ... 3856 SCF error (MAXDQ) = 1.7719324534140268E-002 3857 SCF ITER = 5 3858 Time for ORTHOMYH = 0.0000000000000000 3859 In BOEVECSPRG ... 3860 In get_density_t ... 3861 SCF error (MAXDQ) = 3.7127113544792589E-003 3862 SCF ITER = 6 3863 Time for ORTHOMYH = 0.0000000000000000 3864 In BOEVECSPRG ... 3865 In get_density_t ... 3866 SCF error (MAXDQ) = 4.2890888354274459E-004 3867 SCF ITER = 7 3868 Time for ORTHOMYH = 0.0000000000000000 3869 In BOEVECSPRG ... 3870 In get_density_t ... 3871 SCF error (MAXDQ) = 1.1623082218981118E-004 3872 SCF ITER = 8 3873 Time for ORTHOMYH = 0.0000000000000000 3874 In BOEVECSPRG ... 3875 In get_density_t ... 3876 SCF error (MAXDQ) = 1.9341876584699769E-005 3877 85 0.369688 -35.6059811714 -0.01 3878 IGENX = 86 3879 Time for S diag = 0.00000000E+00 ms 3880 Time for ORTHOMYH = 0.0000000000000000 3881 In BOEVECSPRG ... 3882 In get_density_t ... 3883 In GETDELTAQ ... 3884 SCF ITER = 1 3885 Time for ORTHOMYH = 0.0000000000000000 3886 In BOEVECSPRG ... 3887 In get_density_t ... 3888 SCF error (MAXDQ) = 7.0529465999891707 3889 SCF ITER = 2 3890 Time for ORTHOMYH = 0.0000000000000000 3891 In BOEVECSPRG ... 3892 In get_density_t ... 3893 SCF error (MAXDQ) = 1.0001825401847910 3894 SCF ITER = 3 3895 Time for ORTHOMYH = 0.0000000000000000 3896 In BOEVECSPRG ... 3897 In get_density_t ... 3898 SCF error (MAXDQ) = 0.13529701690967499 3899 SCF ITER = 4 3900 Time for ORTHOMYH = 0.0000000000000000 3901 In BOEVECSPRG ... 3902 In get_density_t ... 3903 SCF error (MAXDQ) = 1.7700067454038848E-002 3904 SCF ITER = 5 3905 Time for ORTHOMYH = 0.0000000000000000 3906 In BOEVECSPRG ... 3907 In get_density_t ... 3908 SCF error (MAXDQ) = 3.7230326129903402E-003 3909 SCF ITER = 6 3910 Time for ORTHOMYH = 0.0000000000000000 3911 In BOEVECSPRG ... 3912 In get_density_t ... 3913 SCF error (MAXDQ) = 4.3034471364677973E-004 3914 SCF ITER = 7 3915 Time for ORTHOMYH = 0.0000000000000000 3916 In BOEVECSPRG ... 3917 In get_density_t ... 3918 SCF error (MAXDQ) = 1.1668190829583480E-004 3919 SCF ITER = 8 3920 Time for ORTHOMYH = 0.0000000000000000 3921 In BOEVECSPRG ... 3922 In get_density_t ... 3923 SCF error (MAXDQ) = 1.9384121900722917E-005 3924 86 0.363064 -35.6076556837 -0.01 3925 IGENX = 87 3926 Time for S diag = 0.00000000E+00 ms 3927 Time for ORTHOMYH = 0.0000000000000000 3928 In BOEVECSPRG ... 3929 In get_density_t ... 3930 In GETDELTAQ ... 3931 SCF ITER = 1 3932 Time for ORTHOMYH = 0.0000000000000000 3933 In BOEVECSPRG ... 3934 In get_density_t ... 3935 SCF error (MAXDQ) = 7.0525356005607485 3936 SCF ITER = 2 3937 Time for ORTHOMYH = 0.0000000000000000 3938 In BOEVECSPRG ... 3939 In get_density_t ... 3940 SCF error (MAXDQ) = 1.0004794897335754 3941 SCF ITER = 3 3942 Time for ORTHOMYH = 0.0000000000000000 3943 In BOEVECSPRG ... 3944 In get_density_t ... 3945 SCF error (MAXDQ) = 0.13538643360777036 3946 SCF ITER = 4 3947 Time for ORTHOMYH = 0.0000000000000000 3948 In BOEVECSPRG ... 3949 In get_density_t ... 3950 SCF error (MAXDQ) = 1.7681077152170932E-002 3951 SCF ITER = 5 3952 Time for ORTHOMYH = 0.0000000000000000 3953 In BOEVECSPRG ... 3954 In get_density_t ... 3955 SCF error (MAXDQ) = 3.7331476797913821E-003 3956 SCF ITER = 6 3957 Time for ORTHOMYH = 0.0000000000000000 3958 In BOEVECSPRG ... 3959 In get_density_t ... 3960 SCF error (MAXDQ) = 4.3174883083285653E-004 3961 SCF ITER = 7 3962 Time for ORTHOMYH = 0.0000000000000000 3963 In BOEVECSPRG ... 3964 In get_density_t ... 3965 SCF error (MAXDQ) = 1.1711915237921922E-004 3966 SCF ITER = 8 3967 Time for ORTHOMYH = 0.0000000000000000 3968 In BOEVECSPRG ... 3969 In get_density_t ... 3970 SCF error (MAXDQ) = 1.9422669125523928E-005 3971 87 0.356461 -35.6092853899 -0.01 3972 IGENX = 88 3973 Time for S diag = 0.00000000E+00 ms 3974 Time for ORTHOMYH = 0.0000000000000000 3975 In BOEVECSPRG ... 3976 In get_density_t ... 3977 In GETDELTAQ ... 3978 SCF ITER = 1 3979 Time for ORTHOMYH = 0.0000000000000000 3980 In BOEVECSPRG ... 3981 In get_density_t ... 3982 SCF error (MAXDQ) = 7.0521418102001920 3983 SCF ITER = 2 3984 Time for ORTHOMYH = 0.0000000000000000 3985 In BOEVECSPRG ... 3986 In get_density_t ... 3987 SCF error (MAXDQ) = 1.0007776244199533 3988 SCF ITER = 3 3989 Time for ORTHOMYH = 0.0000000000000000 3990 In BOEVECSPRG ... 3991 In get_density_t ... 3992 SCF error (MAXDQ) = 0.13547559336564508 3993 SCF ITER = 4 3994 Time for ORTHOMYH = 0.0000000000000000 3995 In BOEVECSPRG ... 3996 In get_density_t ... 3997 SCF error (MAXDQ) = 1.7662353310130885E-002 3998 SCF ITER = 5 3999 Time for ORTHOMYH = 0.0000000000000000 4000 In BOEVECSPRG ... 4001 In get_density_t ... 4002 SCF error (MAXDQ) = 3.7430574881279766E-003 4003 SCF ITER = 6 4004 Time for ORTHOMYH = 0.0000000000000000 4005 In BOEVECSPRG ... 4006 In get_density_t ... 4007 SCF error (MAXDQ) = 4.3312145172197392E-004 4008 SCF ITER = 7 4009 Time for ORTHOMYH = 0.0000000000000000 4010 In BOEVECSPRG ... 4011 In get_density_t ... 4012 SCF error (MAXDQ) = 1.1754281496412222E-004 4013 SCF ITER = 8 4014 Time for ORTHOMYH = 0.0000000000000000 4015 In BOEVECSPRG ... 4016 In get_density_t ... 4017 SCF error (MAXDQ) = 1.9457668791078575E-005 4018 88 0.349881 -35.6108705965 -0.01 4019 IGENX = 89 4020 Time for S diag = 0.00000000E+00 ms 4021 Time for ORTHOMYH = 0.0000000000000000 4022 In BOEVECSPRG ... 4023 In get_density_t ... 4024 In GETDELTAQ ... 4025 SCF ITER = 1 4026 Time for ORTHOMYH = 0.0000000000000000 4027 In BOEVECSPRG ... 4028 In get_density_t ... 4029 SCF error (MAXDQ) = 7.0517650361440900 4030 SCF ITER = 2 4031 Time for ORTHOMYH = 0.0000000000000000 4032 In BOEVECSPRG ... 4033 In get_density_t ... 4034 SCF error (MAXDQ) = 1.0010768192028983 4035 SCF ITER = 3 4036 Time for ORTHOMYH = 0.0000000000000000 4037 In BOEVECSPRG ... 4038 In get_density_t ... 4039 SCF error (MAXDQ) = 0.13556445493854330 4040 SCF ITER = 4 4041 Time for ORTHOMYH = 0.0000000000000000 4042 In BOEVECSPRG ... 4043 In get_density_t ... 4044 SCF error (MAXDQ) = 1.7643895495175976E-002 4045 SCF ITER = 5 4046 Time for ORTHOMYH = 0.0000000000000000 4047 In BOEVECSPRG ... 4048 In get_density_t ... 4049 SCF error (MAXDQ) = 3.7527630799043532E-003 4050 SCF ITER = 6 4051 Time for ORTHOMYH = 0.0000000000000000 4052 In BOEVECSPRG ... 4053 In get_density_t ... 4054 SCF error (MAXDQ) = 4.3446280961806361E-004 4055 SCF ITER = 7 4056 Time for ORTHOMYH = 0.0000000000000000 4057 In BOEVECSPRG ... 4058 In get_density_t ... 4059 SCF error (MAXDQ) = 1.1795315874274515E-004 4060 SCF ITER = 8 4061 Time for ORTHOMYH = 0.0000000000000000 4062 In BOEVECSPRG ... 4063 In get_density_t ... 4064 SCF error (MAXDQ) = 1.9489269351025129E-005 4065 89 0.343326 -35.6124116375 -0.01 4066 IGENX = 90 4067 Time for S diag = 0.00000000E+00 ms 4068 Time for ORTHOMYH = 0.0000000000000000 4069 In BOEVECSPRG ... 4070 In get_density_t ... 4071 In GETDELTAQ ... 4072 SCF ITER = 1 4073 Time for ORTHOMYH = 0.0000000000000000 4074 In BOEVECSPRG ... 4075 In get_density_t ... 4076 SCF error (MAXDQ) = 7.0514050689247547 4077 SCF ITER = 2 4078 Time for ORTHOMYH = 0.0000000000000000 4079 In BOEVECSPRG ... 4080 In get_density_t ... 4081 SCF error (MAXDQ) = 1.0013769446499938 4082 SCF ITER = 3 4083 Time for ORTHOMYH = 0.0000000000000000 4084 In BOEVECSPRG ... 4085 In get_density_t ... 4086 SCF error (MAXDQ) = 0.13565297760495587 4087 SCF ITER = 4 4088 Time for ORTHOMYH = 0.0000000000000000 4089 In BOEVECSPRG ... 4090 In get_density_t ... 4091 SCF error (MAXDQ) = 1.7625703169189766E-002 4092 SCF ITER = 5 4093 Time for ORTHOMYH = 0.0000000000000000 4094 In BOEVECSPRG ... 4095 In get_density_t ... 4096 SCF error (MAXDQ) = 3.7622656009455024E-003 4097 SCF ITER = 6 4098 Time for ORTHOMYH = 0.0000000000000000 4099 In BOEVECSPRG ... 4100 In get_density_t ... 4101 SCF error (MAXDQ) = 4.3577315221032809E-004 4102 SCF ITER = 7 4103 Time for ORTHOMYH = 0.0000000000000000 4104 In BOEVECSPRG ... 4105 In get_density_t ... 4106 SCF error (MAXDQ) = 1.1835044676167250E-004 4107 SCF ITER = 8 4108 Time for ORTHOMYH = 0.0000000000000000 4109 In BOEVECSPRG ... 4110 In get_density_t ... 4111 SCF error (MAXDQ) = 1.9517616035469310E-005 4112 90 0.336797 -35.6139088741 -0.01 4113 IGENX = 91 4114 Time for S diag = 0.00000000E+00 ms 4115 Time for ORTHOMYH = 0.0000000000000000 4116 In BOEVECSPRG ... 4117 In get_density_t ... 4118 In GETDELTAQ ... 4119 SCF ITER = 1 4120 Time for ORTHOMYH = 0.0000000000000000 4121 In BOEVECSPRG ... 4122 In get_density_t ... 4123 SCF error (MAXDQ) = 7.0510616832566040 4124 SCF ITER = 2 4125 Time for ORTHOMYH = 0.0000000000000000 4126 In BOEVECSPRG ... 4127 In get_density_t ... 4128 SCF error (MAXDQ) = 1.0016778673775542 4129 SCF ITER = 3 4130 Time for ORTHOMYH = 0.0000000000000000 4131 In BOEVECSPRG ... 4132 In get_density_t ... 4133 SCF error (MAXDQ) = 0.13574112121440807 4134 SCF ITER = 4 4135 Time for ORTHOMYH = 0.0000000000000000 4136 In BOEVECSPRG ... 4137 In get_density_t ... 4138 SCF error (MAXDQ) = 1.7607775697102035E-002 4139 SCF ITER = 5 4140 Time for ORTHOMYH = 0.0000000000000000 4141 In BOEVECSPRG ... 4142 In get_density_t ... 4143 SCF error (MAXDQ) = 3.7715662975508213E-003 4144 SCF ITER = 6 4145 Time for ORTHOMYH = 0.0000000000000000 4146 In BOEVECSPRG ... 4147 In get_density_t ... 4148 SCF error (MAXDQ) = 4.3705274169031361E-004 4149 SCF ITER = 7 4150 Time for ORTHOMYH = 0.0000000000000000 4151 In BOEVECSPRG ... 4152 In get_density_t ... 4153 SCF error (MAXDQ) = 1.1873494346359426E-004 4154 SCF ITER = 8 4155 Time for ORTHOMYH = 0.0000000000000000 4156 In BOEVECSPRG ... 4157 In get_density_t ... 4158 SCF error (MAXDQ) = 1.9542851723786114E-005 4159 91 0.330297 -35.6153626946 -0.01 4160 IGENX = 92 4161 Time for S diag = 0.00000000E+00 ms 4162 Time for ORTHOMYH = 0.0000000000000000 4163 In BOEVECSPRG ... 4164 In get_density_t ... 4165 In GETDELTAQ ... 4166 SCF ITER = 1 4167 Time for ORTHOMYH = 0.0000000000000000 4168 In BOEVECSPRG ... 4169 In get_density_t ... 4170 SCF error (MAXDQ) = 7.0507346388832799 4171 SCF ITER = 2 4172 Time for ORTHOMYH = 0.0000000000000000 4173 In BOEVECSPRG ... 4174 In get_density_t ... 4175 SCF error (MAXDQ) = 1.0019794504706037 4176 SCF ITER = 3 4177 Time for ORTHOMYH = 0.0000000000000000 4178 In BOEVECSPRG ... 4179 In get_density_t ... 4180 SCF error (MAXDQ) = 0.13582884623461833 4181 SCF ITER = 4 4182 Time for ORTHOMYH = 0.0000000000000000 4183 In BOEVECSPRG ... 4184 In get_density_t ... 4185 SCF error (MAXDQ) = 1.7590112354683551E-002 4186 SCF ITER = 5 4187 Time for ORTHOMYH = 0.0000000000000000 4188 In BOEVECSPRG ... 4189 In get_density_t ... 4190 SCF error (MAXDQ) = 3.7806665146609131E-003 4191 SCF ITER = 6 4192 Time for ORTHOMYH = 0.0000000000000000 4193 In BOEVECSPRG ... 4194 In get_density_t ... 4195 SCF error (MAXDQ) = 4.3830185449811321E-004 4196 SCF ITER = 7 4197 Time for ORTHOMYH = 0.0000000000000000 4198 In BOEVECSPRG ... 4199 In get_density_t ... 4200 SCF error (MAXDQ) = 1.1910691361527448E-004 4201 SCF ITER = 8 4202 Time for ORTHOMYH = 0.0000000000000000 4203 In BOEVECSPRG ... 4204 In get_density_t ... 4205 SCF error (MAXDQ) = 1.9565116182507225E-005 4206 92 0.323828 -35.6167735139 -0.01 4207 IGENX = 93 4208 Time for S diag = 0.00000000E+00 ms 4209 Time for ORTHOMYH = 0.0000000000000000 4210 In BOEVECSPRG ... 4211 In get_density_t ... 4212 In GETDELTAQ ... 4213 SCF ITER = 1 4214 Time for ORTHOMYH = 0.0000000000000000 4215 In BOEVECSPRG ... 4216 In get_density_t ... 4217 SCF error (MAXDQ) = 7.0504236813972376 4218 SCF ITER = 2 4219 Time for ORTHOMYH = 0.0000000000000000 4220 In BOEVECSPRG ... 4221 In get_density_t ... 4222 SCF error (MAXDQ) = 1.0022815538809606 4223 SCF ITER = 3 4224 Time for ORTHOMYH = 0.0000000000000000 4225 In BOEVECSPRG ... 4226 In get_density_t ... 4227 SCF error (MAXDQ) = 0.13591611379496382 4228 SCF ITER = 4 4229 Time for ORTHOMYH = 0.0000000000000000 4230 In BOEVECSPRG ... 4231 In get_density_t ... 4232 SCF error (MAXDQ) = 1.7572712336184071E-002 4233 SCF ITER = 5 4234 Time for ORTHOMYH = 0.0000000000000000 4235 In BOEVECSPRG ... 4236 In get_density_t ... 4237 SCF error (MAXDQ) = 3.7895676909305287E-003 4238 SCF ITER = 6 4239 Time for ORTHOMYH = 0.0000000000000000 4240 In BOEVECSPRG ... 4241 In get_density_t ... 4242 SCF error (MAXDQ) = 4.3952078038678177E-004 4243 SCF ITER = 7 4244 Time for ORTHOMYH = 0.0000000000000000 4245 In BOEVECSPRG ... 4246 In get_density_t ... 4247 SCF error (MAXDQ) = 1.1946662207262815E-004 4248 SCF ITER = 8 4249 Time for ORTHOMYH = 0.0000000000000000 4250 In BOEVECSPRG ... 4251 In get_density_t ... 4252 SCF error (MAXDQ) = 1.9584546336159914E-005 4253 93 0.317391 -35.6181417731 -0.01 4254 IGENX = 94 4255 Time for S diag = 0.00000000E+00 ms 4256 Time for ORTHOMYH = 0.0000000000000000 4257 In BOEVECSPRG ... 4258 In get_density_t ... 4259 In GETDELTAQ ... 4260 SCF ITER = 1 4261 Time for ORTHOMYH = 0.0000000000000000 4262 In BOEVECSPRG ... 4263 In get_density_t ... 4264 SCF error (MAXDQ) = 7.0501285430369958 4265 SCF ITER = 2 4266 Time for ORTHOMYH = 0.0000000000000000 4267 In BOEVECSPRG ... 4268 In get_density_t ... 4269 SCF error (MAXDQ) = 1.0025840348106438 4270 SCF ITER = 3 4271 Time for ORTHOMYH = 0.0000000000000000 4272 In BOEVECSPRG ... 4273 In get_density_t ... 4274 SCF error (MAXDQ) = 0.13600288573182029 4275 SCF ITER = 4 4276 Time for ORTHOMYH = 0.0000000000000000 4277 In BOEVECSPRG ... 4278 In get_density_t ... 4279 SCF error (MAXDQ) = 1.7555574761657811E-002 4280 SCF ITER = 5 4281 Time for ORTHOMYH = 0.0000000000000000 4282 In BOEVECSPRG ... 4283 In get_density_t ... 4284 SCF error (MAXDQ) = 3.7982713572620730E-003 4285 SCF ITER = 6 4286 Time for ORTHOMYH = 0.0000000000000000 4287 In BOEVECSPRG ... 4288 In get_density_t ... 4289 SCF error (MAXDQ) = 4.4070982230098865E-004 4290 SCF ITER = 7 4291 Time for ORTHOMYH = 0.0000000000000000 4292 In BOEVECSPRG ... 4293 In get_density_t ... 4294 SCF error (MAXDQ) = 1.1981433402441510E-004 4295 SCF ITER = 8 4296 Time for ORTHOMYH = 0.0000000000000000 4297 In BOEVECSPRG ... 4298 In get_density_t ... 4299 SCF error (MAXDQ) = 1.9601276120995159E-005 4300 94 0.310989 -35.6194679392 -0.01 4301 IGENX = 95 4302 Time for S diag = 0.00000000E+00 ms 4303 Time for ORTHOMYH = 0.0000000000000000 4304 In BOEVECSPRG ... 4305 In get_density_t ... 4306 In GETDELTAQ ... 4307 SCF ITER = 1 4308 Time for ORTHOMYH = 0.0000000000000000 4309 In BOEVECSPRG ... 4310 In get_density_t ... 4311 SCF error (MAXDQ) = 7.0498489434638811 4312 SCF ITER = 2 4313 Time for ORTHOMYH = 0.0000000000000000 4314 In BOEVECSPRG ... 4315 In get_density_t ... 4316 SCF error (MAXDQ) = 1.0028867480827193 4317 SCF ITER = 3 4318 Time for ORTHOMYH = 0.0000000000000000 4319 In BOEVECSPRG ... 4320 In get_density_t ... 4321 SCF error (MAXDQ) = 0.13608912462793876 4322 SCF ITER = 4 4323 Time for ORTHOMYH = 0.0000000000000000 4324 In BOEVECSPRG ... 4325 In get_density_t ... 4326 SCF error (MAXDQ) = 1.7538698683489340E-002 4327 SCF ITER = 5 4328 Time for ORTHOMYH = 0.0000000000000000 4329 In BOEVECSPRG ... 4330 In get_density_t ... 4331 SCF error (MAXDQ) = 3.8067791328947331E-003 4332 SCF ITER = 6 4333 Time for ORTHOMYH = 0.0000000000000000 4334 In BOEVECSPRG ... 4335 In get_density_t ... 4336 SCF error (MAXDQ) = 4.4186929557021859E-004 4337 SCF ITER = 7 4338 Time for ORTHOMYH = 0.0000000000000000 4339 In BOEVECSPRG ... 4340 In get_density_t ... 4341 SCF error (MAXDQ) = 1.2015031422552003E-004 4342 SCF ITER = 8 4343 Time for ORTHOMYH = 0.0000000000000000 4344 In BOEVECSPRG ... 4345 In get_density_t ... 4346 SCF error (MAXDQ) = 1.9615436102515815E-005 4347 95 0.304624 -35.6207525042 -0.01 4348 IGENX = 96 4349 Time for S diag = 0.00000000E+00 ms 4350 Time for ORTHOMYH = 0.0000000000000000 4351 In BOEVECSPRG ... 4352 In get_density_t ... 4353 In GETDELTAQ ... 4354 SCF ITER = 1 4355 Time for ORTHOMYH = 0.0000000000000000 4356 In BOEVECSPRG ... 4357 In get_density_t ... 4358 SCF error (MAXDQ) = 7.0495845905270524 4359 SCF ITER = 2 4360 Time for ORTHOMYH = 0.0000000000000000 4361 In BOEVECSPRG ... 4362 In get_density_t ... 4363 SCF error (MAXDQ) = 1.0031895465001650 4364 SCF ITER = 3 4365 Time for ORTHOMYH = 0.0000000000000000 4366 In BOEVECSPRG ... 4367 In get_density_t ... 4368 SCF error (MAXDQ) = 0.13617479385503262 4369 SCF ITER = 4 4370 Time for ORTHOMYH = 0.0000000000000000 4371 In BOEVECSPRG ... 4372 In get_density_t ... 4373 SCF error (MAXDQ) = 1.7522083093161500E-002 4374 SCF ITER = 5 4375 Time for ORTHOMYH = 0.0000000000000000 4376 In BOEVECSPRG ... 4377 In get_density_t ... 4378 SCF error (MAXDQ) = 3.8150927226134890E-003 4379 SCF ITER = 6 4380 Time for ORTHOMYH = 0.0000000000000000 4381 In BOEVECSPRG ... 4382 In get_density_t ... 4383 SCF error (MAXDQ) = 4.4299952717113955E-004 4384 SCF ITER = 7 4385 Time for ORTHOMYH = 0.0000000000000000 4386 In BOEVECSPRG ... 4387 In get_density_t ... 4388 SCF error (MAXDQ) = 1.2047482682653321E-004 4389 SCF ITER = 8 4390 Time for ORTHOMYH = 0.0000000000000000 4391 In BOEVECSPRG ... 4392 In get_density_t ... 4393 SCF error (MAXDQ) = 1.9627154083157183E-005 4394 96 0.298297 -35.6219959848 -0.01 4395 IGENX = 97 4396 Time for S diag = 0.00000000E+00 ms 4397 Time for ORTHOMYH = 1.0000000000000000 4398 In BOEVECSPRG ... 4399 In get_density_t ... 4400 In GETDELTAQ ... 4401 SCF ITER = 1 4402 Time for ORTHOMYH = 0.0000000000000000 4403 In BOEVECSPRG ... 4404 In get_density_t ... 4405 SCF error (MAXDQ) = 7.0493351810179954 4406 SCF ITER = 2 4407 Time for ORTHOMYH = 0.0000000000000000 4408 In BOEVECSPRG ... 4409 In get_density_t ... 4410 SCF error (MAXDQ) = 1.0034922811949929 4411 SCF ITER = 3 4412 Time for ORTHOMYH = 0.0000000000000000 4413 In BOEVECSPRG ... 4414 In get_density_t ... 4415 SCF error (MAXDQ) = 0.13625985761248383 4416 SCF ITER = 4 4417 Time for ORTHOMYH = 0.0000000000000000 4418 In BOEVECSPRG ... 4419 In get_density_t ... 4420 SCF error (MAXDQ) = 1.7505726927152909E-002 4421 SCF ITER = 5 4422 Time for ORTHOMYH = 0.0000000000000000 4423 In BOEVECSPRG ... 4424 In get_density_t ... 4425 SCF error (MAXDQ) = 3.8232139143363764E-003 4426 SCF ITER = 6 4427 Time for ORTHOMYH = 0.0000000000000000 4428 In BOEVECSPRG ... 4429 In get_density_t ... 4430 SCF error (MAXDQ) = 4.4410085638946217E-004 4431 SCF ITER = 7 4432 Time for ORTHOMYH = 0.0000000000000000 4433 In BOEVECSPRG ... 4434 In get_density_t ... 4435 SCF error (MAXDQ) = 1.2078813546056999E-004 4436 SCF ITER = 8 4437 Time for ORTHOMYH = 0.0000000000000000 4438 In BOEVECSPRG ... 4439 In get_density_t ... 4440 SCF error (MAXDQ) = 1.9636554466406775E-005 4441 97 0.292011 -35.6231989216 -0.01 4442 IGENX = 98 4443 Time for S diag = 0.00000000E+00 ms 4444 Time for ORTHOMYH = 1.0000000000000000 4445 In BOEVECSPRG ... 4446 In get_density_t ... 4447 In GETDELTAQ ... 4448 SCF ITER = 1 4449 Time for ORTHOMYH = 0.0000000000000000 4450 In BOEVECSPRG ... 4451 In get_density_t ... 4452 SCF error (MAXDQ) = 7.0491004014168412 4453 SCF ITER = 2 4454 Time for ORTHOMYH = 0.0000000000000000 4455 In BOEVECSPRG ... 4456 In get_density_t ... 4457 SCF error (MAXDQ) = 1.0037948019683489 4458 SCF ITER = 3 4459 Time for ORTHOMYH = 0.0000000000000000 4460 In BOEVECSPRG ... 4461 In get_density_t ... 4462 SCF error (MAXDQ) = 0.13634428096400808 4463 SCF ITER = 4 4464 Time for ORTHOMYH = 0.0000000000000000 4465 In BOEVECSPRG ... 4466 In get_density_t ... 4467 SCF error (MAXDQ) = 1.7511246773995182E-002 4468 SCF ITER = 5 4469 Time for ORTHOMYH = 0.0000000000000000 4470 In BOEVECSPRG ... 4471 In get_density_t ... 4472 SCF error (MAXDQ) = 3.8311445760201845E-003 4473 SCF ITER = 6 4474 Time for ORTHOMYH = 0.0000000000000000 4475 In BOEVECSPRG ... 4476 In get_density_t ... 4477 SCF error (MAXDQ) = 4.4517363310081493E-004 4478 SCF ITER = 7 4479 Time for ORTHOMYH = 0.0000000000000000 4480 In BOEVECSPRG ... 4481 In get_density_t ... 4482 SCF error (MAXDQ) = 1.2109050277953060E-004 4483 SCF ITER = 8 4484 Time for ORTHOMYH = 0.0000000000000000 4485 In BOEVECSPRG ... 4486 In get_density_t ... 4487 SCF error (MAXDQ) = 1.9643758537968292E-005 4488 98 0.285768 -35.6243618780 -0.01 4489 IGENX = 99 4490 Time for S diag = 0.00000000E+00 ms 4491 Time for ORTHOMYH = 0.0000000000000000 4492 In BOEVECSPRG ... 4493 In get_density_t ... 4494 In GETDELTAQ ... 4495 SCF ITER = 1 4496 Time for ORTHOMYH = 0.0000000000000000 4497 In BOEVECSPRG ... 4498 In get_density_t ... 4499 SCF error (MAXDQ) = 7.0488799286335784 4500 SCF ITER = 2 4501 Time for ORTHOMYH = 0.0000000000000000 4502 In BOEVECSPRG ... 4503 In get_density_t ... 4504 SCF error (MAXDQ) = 1.0040969576258436 4505 SCF ITER = 3 4506 Time for ORTHOMYH = 0.0000000000000000 4507 In BOEVECSPRG ... 4508 In get_density_t ... 4509 SCF error (MAXDQ) = 0.13642802987510594 4510 SCF ITER = 4 4511 Time for ORTHOMYH = 0.0000000000000000 4512 In BOEVECSPRG ... 4513 In get_density_t ... 4514 SCF error (MAXDQ) = 1.7528628809610425E-002 4515 SCF ITER = 5 4516 Time for ORTHOMYH = 0.0000000000000000 4517 In BOEVECSPRG ... 4518 In get_density_t ... 4519 SCF error (MAXDQ) = 3.8388866519782905E-003 4520 SCF ITER = 6 4521 Time for ORTHOMYH = 0.0000000000000000 4522 In BOEVECSPRG ... 4523 In get_density_t ... 4524 SCF error (MAXDQ) = 4.4621821788948246E-004 4525 SCF ITER = 7 4526 Time for ORTHOMYH = 0.0000000000000000 4527 In BOEVECSPRG ... 4528 In get_density_t ... 4529 SCF error (MAXDQ) = 1.2138219042279186E-004 4530 SCF ITER = 8 4531 Time for ORTHOMYH = 0.0000000000000000 4532 In BOEVECSPRG ... 4533 In get_density_t ... 4534 SCF error (MAXDQ) = 1.9648884143186329E-005 4535 99 0.279569 -35.6254854399 -0.01 4536 IGENX = 100 4537 Time for S diag = 0.00000000E+00 ms 4538 Time for ORTHOMYH = 0.0000000000000000 4539 In BOEVECSPRG ... 4540 In get_density_t ... 4541 In GETDELTAQ ... 4542 SCF ITER = 1 4543 Time for ORTHOMYH = 0.0000000000000000 4544 In BOEVECSPRG ... 4545 In get_density_t ... 4546 SCF error (MAXDQ) = 7.0486734307461854 4547 SCF ITER = 2 4548 Time for ORTHOMYH = 0.0000000000000000 4549 In BOEVECSPRG ... 4550 In get_density_t ... 4551 SCF error (MAXDQ) = 1.0043985963037223 4552 SCF ITER = 3 4553 Time for ORTHOMYH = 0.0000000000000000 4554 In BOEVECSPRG ... 4555 In get_density_t ... 4556 SCF error (MAXDQ) = 0.13651107124631179 4557 SCF ITER = 4 4558 Time for ORTHOMYH = 0.0000000000000000 4559 In BOEVECSPRG ... 4560 In get_density_t ... 4561 SCF error (MAXDQ) = 1.7545688976028539E-002 4562 SCF ITER = 5 4563 Time for ORTHOMYH = 0.0000000000000000 4564 In BOEVECSPRG ... 4565 In get_density_t ... 4566 SCF error (MAXDQ) = 3.8464421613468858E-003 4567 SCF ITER = 6 4568 Time for ORTHOMYH = 0.0000000000000000 4569 In BOEVECSPRG ... 4570 In get_density_t ... 4571 SCF error (MAXDQ) = 4.4723498162385633E-004 4572 SCF ITER = 7 4573 Time for ORTHOMYH = 0.0000000000000000 4574 In BOEVECSPRG ... 4575 In get_density_t ... 4576 SCF error (MAXDQ) = 1.2166345880437746E-004 4577 SCF ITER = 8 4578 Time for ORTHOMYH = 0.0000000000000000 4579 In BOEVECSPRG ... 4580 In get_density_t ... 4581 SCF error (MAXDQ) = 1.9652046173379567E-005 4582 100 0.273417 -35.6265702147 -0.01 4583 IGENX = 101 4584 Time for S diag = 0.00000000E+00 ms 4585 Time for ORTHOMYH = 0.0000000000000000 4586 In BOEVECSPRG ... 4587 In get_density_t ... 4588 In GETDELTAQ ... 4589 SCF ITER = 1 4590 Time for ORTHOMYH = 0.0000000000000000 4591 In BOEVECSPRG ... 4592 In get_density_t ... 4593 SCF error (MAXDQ) = 7.0484805677341811 4594 SCF ITER = 2 4595 Time for ORTHOMYH = 0.0000000000000000 4596 In BOEVECSPRG ... 4597 In get_density_t ... 4598 SCF error (MAXDQ) = 1.0046995657884104 4599 SCF ITER = 3 4600 Time for ORTHOMYH = 0.0000000000000000 4601 In BOEVECSPRG ... 4602 In get_density_t ... 4603 SCF error (MAXDQ) = 0.13659337294677176 4604 SCF ITER = 4 4605 Time for ORTHOMYH = 0.0000000000000000 4606 In BOEVECSPRG ... 4607 In get_density_t ... 4608 SCF error (MAXDQ) = 1.7562427448799711E-002 4609 SCF ITER = 5 4610 Time for ORTHOMYH = 0.0000000000000000 4611 In BOEVECSPRG ... 4612 In get_density_t ... 4613 SCF error (MAXDQ) = 3.8538131935444975E-003 4614 SCF ITER = 6 4615 Time for ORTHOMYH = 0.0000000000000000 4616 In BOEVECSPRG ... 4617 In get_density_t ... 4618 SCF error (MAXDQ) = 4.4822430460533802E-004 4619 SCF ITER = 7 4620 Time for ORTHOMYH = 0.0000000000000000 4621 In BOEVECSPRG ... 4622 In get_density_t ... 4623 SCF error (MAXDQ) = 1.2193456690545723E-004 4624 SCF ITER = 8 4625 Time for ORTHOMYH = 0.0000000000000000 4626 In BOEVECSPRG ... 4627 In get_density_t ... 4628 SCF error (MAXDQ) = 1.9653356095217234E-005 4629 101 0.267313 -35.6276168298 -0.01 4630 IGENX = 102 4631 Time for S diag = 0.00000000E+00 ms 4632# Self-consistent charge transfer: on 4633# SCF tolerance = .100E-03 4634# Using Ewald summation 4635# Coulomb accuracy = .100E-05 4636# Real space cut-off for Ewald sum = 31.11 4637# Diagonalization 4638# Using xSYEV for diaginalization 4639# KBT (in eV) = 0.20000000 4640# Double precision arithmetic 4641# Using exact ln form for entropy 4642# Tr[ rho*H ] = -49.13884350 4643# Pairwise energy = 15.64286012 4644# Coulombic + onsite E = 2.13163344 4645# Electron entropy TS = 0.00000000 4646# Chemical potential = -6.40964378 4647# Pressure (GPa) = -0.00851914 4648# Total energy (zero K) = -35.62761683 4649 4650# FREE ENERGY = -35.62761683 4651 4652#checkP 8000.000000 -35.627617 0.000053 4653 4654# Stress tensor (GPa) 4655# -0.270846962E-01 0.506084289E-02 -0.966023703E-02 4656# 0.506084289E-02 0.313509221E-02 0.838334183E-03 4657# -0.966023703E-02 0.838334183E-03 -0.160782867E-02 4658 4659 4660# Eigenvalues XHX 4661# 1 0.00000000 0.120680018155E-13 o 4662# 2 0.00000000 0.120680018155E-13 o 4663# 3 0.00000000 0.120680018155E-13 o 4664# 4 0.00000000 0.120680018155E-13 o 4665# 5 0.00000000 0.120680018155E-13 o 4666# 6 0.00000000 0.120680018155E-13 o 4667# 7 0.00000000 0.120680018155E-13 o 4668# 8 0.00000000 0.120680018155E-13 o 4669# 9 0.00000000 0.120680018155E-13 o 4670# 10 0.00000000 0.120680018155E-13 o 4671# 11 0.00000000 0.120680018155E-13 o 4672# 12 0.00000000 0.120680018155E-13 o 4673# 13 0.00000000 0.120680018155E-13 o 4674# 14 0.00000000 0.120680018155E-13 o 4675# 15 0.00000000 0.120680018155E-13 o 4676# 16 0.00000000 0.120680018155E-13 o 4677# 17 0.00000000 0.120680018155E-13 o 4678# 18 0.00000000 0.120680018155E-13 o 4679# 19 0.00000000 0.120680018155E-13 o 4680# 20 0.00000000 0.120680018155E-13 o 4681# 21 0.00000000 0.120680018155E-13 o 4682# 22 0.00000000 0.120680018155E-13 o 4683# 23 0.00000000 0.120680018155E-13 o 4684# 24 0.00000000 0.120680018155E-13 o 4685# 25 0.00000000 0.120680018155E-13 o 4686# 26 0.00000000 0.120680018155E-13 o 4687# 27 0.00000000 0.120680018155E-13 o 4688# 28 0.00000000 0.120680018155E-13 o 4689 4690# Eigenvalues H 4691# 1 -32.69023466 1.00000000000 * 4692# 2 -28.14271870 1.00000000000 * 4693# 3 -26.35321504 1.00000000000 * 4694# 4 -26.20502684 1.00000000000 * 4695# 5 -12.48061238 1.00000000000 * 4696# 6 -11.85504918 0.999999999999 * 4697# 7 -11.50798684 0.999999999992 * 4698# 8 -11.44512622 0.999999999988 * 4699# 9 -11.28457110 0.999999999974 * 4700# 10 -10.88980766 0.999999999813 * 4701# 11 -10.83857028 0.999999999759 * 4702# 12 -10.39556188 0.999999997788 * 4703# 13 -10.11786972 0.999999991135 * 4704# 14 -9.86118732 0.999999968006 * 4705# 15 -9.08923748 0.999998481777 * 4706# 16 -8.96770864 0.999997212393 * 4707# 17 -4.01049363 0.617033796083E-05 o 4708# 18 -3.38413791 0.269275822115E-06 o 4709# 19 -3.21341293 0.114676080625E-06 o 4710# 20 -2.93771540 0.288937095490E-07 o 4711# 21 -2.74078873 0.107940011249E-07 o 4712# 22 -2.69304690 0.850182991260E-08 o 4713# 23 -1.52688239 0.249584919941E-10 o 4714# 24 -0.89646024 0.106726938732E-11 o 4715# 25 -0.51530291 0.158708948008E-12 o 4716# 26 -0.08301584 0.182768767549E-13 o 4717# 27 3.21005613 0.129147812014E-20 o 4718# 28 3.78806472 0.717723793841E-22 o 4719# Partial charges 4720# Atom Type Charge (e) 4721# 1 O -0.34702819 4722# 2 Ti 0.75012436 4723# 3 O -0.40310475 4724# 4 Ti 0.75013082 4725# 5 O -0.40308854 4726# 6 O -0.34703369 4727# Mulliken occupancies 4728# Atom Type Free atom Self-consistent 4729# 1 O 6.000000 6.347013 4730# 2 Ti 4.000000 3.249880 4731# 3 O 6.000000 6.403115 4732# 4 Ti 4.000000 3.249873 4733# 5 O 6.000000 6.403099 4734# 6 O 6.000000 6.347019 4735# Sum of partial charges = -0.68484107E-12 4736 4737 Timer # Calls Avg/Call (s) Total (s) % Time 4738 4739 LATTE 1 1.15900 1.15900 100.000 4740 DMBuild 861 0.213705E-03 0.184000 15.8758 4741