1 Running on host cadenza 2 3 ****************************************************** 4 * Firefly version 8.0.1, build number 8540 * 5 * Compiled on Wednesday, 01-01-2014, 12:52:07 * 6 *Code development and Intel/AMD specific optimization* 7 * Copyright (c) 1994, 2014 by Alex A. Granovsky, * 8 * Firefly Project, Moscow, Russia. * 9 * Some parts of this program include code due to * 10 * work of Jim Kress, Peter Burger, and Robert Ponec. * 11 ****************************************************** 12 * Firefly Project homepage: * 13 * http://classic.chem.msu.su/gran/firefly/index.html * 14 * e-mail: * 15 * gran@classic.chem.msu.su * 16 *This program is not a free software and is provided * 17 *exclusively to its registered users under the terms * 18 * of Firefly package license agreement * 19 * Unauthorized use of Firefly is strongly prohibited * 20 * This program may not be redistributed without * 21 * the specific, written permission of its developers.* 22 ****************************************************** 23 24 ****************************************************** 25 * PARTIALLY BASED ON US GAMESS VERSION 6 JUN 1999, * 26 * US GAMESS VERSIONS 6 SEP 2001 AND 12 DEC 2003 * 27 * FROM IOWA STATE UNIVERSITY * 28 * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * 29 * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * 30 * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * 31 * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * 32 * J.COMPUT.CHEM. 14, 1347-1363(1993) * 33 ****************************************************** 34 35 36 Pentium 4 / Linux Firefly version running under Linux. 37 Running on AMD CPU : CPU Generation 15, Family 15, Model 107, Stepping 2 38 CPU Brand String : AMD Athlon(tm) X2 Dual Core Processor BE-2350 39 CPU Features : CMOV, MMX, SSE, SSE2, SSE3, AMD64 40 Data cache size : L1 64 KB, L2 512 KB, L3 0 KB 41 max # of cores/package : 2 42 Operating System successfully passed SSE support test. 43 44 Warning: this Firefly version was not optimized for this CPU type! 45 The overall performance degradation is expected. 46 For better performance, use Pentium II/Athlon optimized Firefly version. 47 48 49 PARALLEL VERSION (OpenMPI) RUNNING IN SERIAL MODE USING SINGLE PROCESS 50 51 EXECUTION OF FIREFLY BEGUN 21:06:13 9-MAY-2014 52 53 ECHO OF THE FIRST FEW INPUT CARDS - 54 INPUT CARD> $contrl scftyp=rhf mplevl=2 55 INPUT CARD> runtyp=energy exetyp=run 56 INPUT CARD> units=angs coord=zmt $end 57 INPUT CARD> $basis gbasis=sto ngauss=3 $end 58 INPUT CARD> $data 59 INPUT CARD>water 60 INPUT CARD>C1 1 61 INPUT CARD> O 62 INPUT CARD> H 1 0.99 63 INPUT CARD> H 1 0.99 2 106.0 64 INPUT CARD> $end 65 INPUT CARD> 66 INPUT CARD> 67 20000000 WORDS OF MEMORY AVAILABLE 68 69 This job is executing on 1 unique host(s) 70 Minimum number of processes per host is: 1 71 Maximum number of processes per host is: 1 72 73 Warning: running without fastdiag runtime extension! 74 75 Creating thread pool to serve up to 128 threads. 76 77 BASIS OPTIONS 78 ------------- 79 GBASIS=STO IGAUSS= 3 POLAR=NONE 80 NDFUNC= 0 NFFUNC= 0 DIFFSP= F 81 NPFUNC= 0 DIFFS= F 82 83 84 RUN TITLE 85 --------- 86 water 87 88 THE POINT GROUP OF THE MOLECULE IS C1 89 THE ORDER OF THE PRINCIPAL AXIS IS 1 90 91 YOUR FULLY SUBSTITUTED Z-MATRIX IS 92 O 93 H 1 0.9900000 94 H 1 0.9900000 2 106.0000000 95 96 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) 97 IXX= 0.635 IYY= 1.260 IZZ= 1.895 98 99 ATOM ATOMIC COORDINATES (BOHR) 100 CHARGE X Y Z 101 O 8.0 0.0000000000 -0.1260041826 0.0000000000 102 H 1.0 1.4941102553 0.9998886515 0.0000000000 103 H 1.0 -1.4941102553 0.9998886515 0.0000000000 104 105 INTERNUCLEAR DISTANCES (ANGS.) 106 ------------------------------ 107 108 O H H 109 110 1 O 0.0000000 0.9900000 * 0.9900000 * 111 2 H 0.9900000 * 0.0000000 1.5812983 * 112 3 H 0.9900000 * 1.5812983 * 0.0000000 113 114 * ... LESS THAN 3.000 115 116 117 ATOMIC BASIS SET 118 ---------------- 119 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED 120 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY 121 122 SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS 123 124 O 125 126 1 S 1 130.709321 4.251943 ( 0.154329) 127 1 S 2 23.808866 4.112294 ( 0.535328) 128 1 S 3 6.443608 1.281623 ( 0.444635) 129 130 2 L 4 5.033151 -0.239413 ( -0.099967) 1.675450 ( 0.155916) 131 2 L 5 1.169596 0.320234 ( 0.399513) 1.053568 ( 0.607684) 132 2 L 6 0.380389 0.241686 ( 0.700115) 0.166903 ( 0.391957) 133 134 H 135 136 3 S 7 3.425251 0.276934 ( 0.154329) 137 3 S 8 0.623914 0.267839 ( 0.535328) 138 3 S 9 0.168855 0.083474 ( 0.444635) 139 140 H 141 142 4 S 10 3.425251 0.276934 ( 0.154329) 143 4 S 11 0.623914 0.267839 ( 0.535328) 144 4 S 12 0.168855 0.083474 ( 0.444635) 145 146 TOTAL NUMBER OF SHELLS = 4 147 TOTAL NUMBER OF BASIS FUNCTIONS = 7 148 NUMBER OF ELECTRONS = 10 149 CHARGE OF MOLECULE = 0 150 STATE MULTIPLICITY = 1 151 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 152 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 153 TOTAL NUMBER OF ATOMS = 3 154 THE NUCLEAR REPULSION ENERGY IS 8.8870069086 155 156 $CONTRL OPTIONS 157 --------------- 158 SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN 159 MPLEVL= 2 LOCAL =NONE UNITS =ANGS 160 MULT = 1 ICHARG= 0 MAXIT = 30 161 NPRINT= 7 IREST = 0 COORD =ZMT 162 ECP =NONE NORMF = 0 NORMP = 0 163 ITOL = 20 ICUT = 9 NZVAR = 0 164 NOSYM = 0 INTTYP=POPLE GEOM =INPUT 165 PLTORB= F MOLPLT= F RPAC = F 166 AIMPAC= 0 FRIEND= CITYP =NONE 167 DFTTYP=NONE 168 169 $SYSTEM OPTIONS 170 --------------- 171 KDIAG = 0 MEMORY= 20000000 TIMLIM= 172800.0 SEC. 172 COREFL= F PTIME = F XDR = F 173 BALTYP=LOOP CBASE = 09001000 FBASE = 00000000 174 175 ---------------- 176 PROPERTIES INPUT 177 ---------------- 178 179 MOMENTS FIELD POTENTIAL DENSITY 180 IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 181 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI 182 OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH 183 IEMINT= 0 IEFINT= 0 IEDINT= 0 184 MORB = 0 185 186 EXTRAPOLATION IN EFFECT 187 188 ---------------------- 189 INTEGRAL INPUT OPTIONS 190 ---------------------- 191 NOPK = 1 NORDER= 0 SCHWRZ= T 192 193 ATTENTION! AO INTEGRALS WILL BE PACKED. 194 THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 195 196 ------------------------------- 197 INTEGRAL TRANSFORMATION OPTIONS 198 ------------------------------- 199 NWORD = 0 CUTTRF = 1.0E-09 200 MPTRAN = 0 DIRTRF = F 201 AOINTS =DUP IREST = 0 202 203 ----------------------- 204 MP2 CONTROL INFORMATION 205 ----------------------- 206 NCORE = 1 CUTOFF = 1.00E-09 207 LMOMP2 = F AOINTS = DUP 208 METHOD = 2 NWORD = 0 209 MP2PRP = F DIRECT = F 210 PACKAO = T MNRECL = 20000 211 SPARSE = AUTO OSPT = NONE 212 SCS(S) = 1.0000000000000000E+00 213 SCS(T) = 1.0000000000000000E+00 214 215 NUMBER OF CORE ORBITALS = 1 216 NUMBER OF OCC. -A- ORBITALS = 5 217 NUMBER OF OCC. -B- ORBITALS = 5 218 NUMBER OF MOLECULAR ORBITALS = 7 219 NUMBER OF BASIS FUNCTIONS = 7 220 221 222 --- ENCODED Z MATRIX --- 223 COORD TYPE I J K L M N 224 1 1 2 1 225 2 1 3 1 226 3 2 3 1 2 227 228 THE DETERMINANT OF THE G MATRIX IS 10**( -1) 229 230 ------------------------------------------ 231 THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 232 ------------------------------------------ 233 234 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE 235 A = 7 236 237 ..... DONE SETTING UP THE RUN ..... 238 239 CPU TIME: STEP = 0.09 , TOTAL = 0.3 SECONDS ( 0.0 MIN) 240 WALL CLOCK TIME: STEP = 0.09 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 241 CPU UTILIZATION: STEP = 99.40%, TOTAL = 342.37% 242 243 ******************** 244 1 ELECTRON INTEGRALS 245 ******************** 246 ...... END OF ONE-ELECTRON INTEGRALS ...... 247 248 CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) 249 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 250 CPU UTILIZATION: STEP = 0.00%, TOTAL = 339.92% 251 252 ------------- 253 GUESS OPTIONS 254 ------------- 255 GUESS =HUCKEL NORB = 0 NORDER= 0 256 MIX = F PRTMO = F SYMDEN= F 257 TOLZ = 0.0E+00 TOLE = 0.0E+00 258 259 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. 260 HUCKEL GUESS REQUIRES 2471 WORDS. 261 262 CONDITION NUMBER OF OVERLAP MATRIX IS: 7.14144516E-01 263 264 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 265 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 266 2=A 3=A 4=A 5=A 6=A 7=A 267 ...... END OF INITIAL ORBITAL SELECTION ...... 268 269 CPU TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN) 270 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 271 CPU UTILIZATION: STEP = 666.67%, TOTAL = 345.20% 272 273 -------------------- 274 2 ELECTRON INTEGRALS 275 -------------------- 276 277 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. 278 STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. 279 TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34408 WORDS OF MEMORY. 280 SCHWARZ INEQUALITY OVERHEAD: 28 INTEGRALS, CPU TIME= 0.00 281 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 282 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 283 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 284 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 109 285 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. 286 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 228 287 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 288 ...... END OF TWO-ELECTRON INTEGRALS ..... 289 290 CPU TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN) 291 WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 292 CPU UTILIZATION: STEP = 165.98%, TOTAL = 334.27% 293 294 ------------------- 295 RHF SCF CALCULATION 296 ------------------- 297 298 NUCLEAR ENERGY = 8.8870069086 299 MAXIT = 30 NPUNCH= 2 300 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F 301 DENSITY CONV= 1.00E-05 302 MEMORY REQUIRED FOR RHF STEP= 7938 WORDS. 303 304 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 305 1 0 0 -74.798153925 -74.798153925 0.585814625 0.000000000 306 2 1 0 -74.949987848 -0.151833923 0.180197674 0.000000000 307 3 2 0 -74.962690526 -0.012702678 0.060203035 0.000000000 308 4 3 0 -74.964083458 -0.001392933 0.020782027 0.000000000 309 5 4 0 -74.964285391 -0.000201932 0.007719362 0.000000000 310 6 0 0 -74.964320527 -0.000035136 0.005106733 0.000000000 311 7 1 0 -74.964328783 -0.000008256 0.000126896 0.000000000 312 8 2 0 -74.964328790 -0.000000007 0.000045747 0.000000000 313 9 3 0 -74.964328791 -0.000000001 0.000017697 0.000000000 314 10 4 0 -74.964328791 0.000000000 0.000007301 0.000000000 315 11 5 0 -74.964328791 0.000000000 0.000003237 0.000000000 316 317 ----------------- 318 DENSITY CONVERGED 319 ----------------- 320 TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) 321 TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) 322 323 FINAL ENERGY IS -74.9643287914 AFTER 11 ITERATIONS 324 325 ------------ 326 EIGENVECTORS 327 ------------ 328 329 1 2 3 4 5 330 -20.2438 -1.2506 -0.6032 -0.4455 -0.3882 331 A A A A A 332 1 O 1 S -0.994203 0.234218 0.000000 -0.100458 0.000000 333 2 O 1 S -0.025916 -0.845882 0.000000 0.521394 0.000000 334 3 O 1 X 0.000000 0.000000 0.603305 0.000000 0.000000 335 4 O 1 Y -0.003993 -0.117048 0.000000 -0.774268 0.000000 336 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 -1.000000 337 6 H 2 S 0.005627 -0.156449 0.446377 -0.289063 0.000000 338 7 H 3 S 0.005627 -0.156449 -0.446377 -0.289063 0.000000 339 340 6 7 341 0.5707 0.7086 342 A A 343 1 O 1 S -0.128351 0.000000 344 2 O 1 S 0.832526 0.000000 345 3 O 1 X 0.000000 0.976485 346 4 O 1 Y 0.732625 0.000000 347 5 O 1 Z 0.000000 0.000000 348 6 H 2 S -0.775801 -0.808915 349 7 H 3 S -0.775801 0.808915 350 ...... END OF RHF CALCULATION ...... 351 352 CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) 353 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 354 CPU UTILIZATION: STEP = 0.00%, TOTAL = 322.00% 355 356 Smallest alpha-alpha delta epsilon is: 0.95896253 357 358 359 -------------------------- ------------------------------------ 360 RHF-MP2 ENERGY CALCULATION PROGRAM WRITTEN BY ALEX A. GRANOVSKY 361 -------------------------- ------------------------------------ 362 NCORE= 1 NOCC= 5 NAOS= 7 363 364 MEMORY REQUIREMENTS FOR SEGMENTED MP2 TRANSFORMATION 365 MINIMUM= 10409 WORDS, USING 1 MOLECULAR ORBITAL PER PASS 366 MAXIMUM= 10997 WORDS, MAKING ONLY 1 INTEGRAL PASS 367 CHOOSING THE SEGMENTED MP2 TRANSFORMATION... 368 NUMBER OF MOS/PASS = 4 369 NUMBER OF PASSES = 1 370 MEMORY USED = 10997 WORDS. 371 PASS # 1 TOOK 0.00 SECONDS. 372 DONE WITH PARTIAL TRANSFORMATION (PQ|RS) TO (IA|JB) 373 374 RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE 375 E(0)= -74.9643287914 376 E(1)= 0.0 377 E(2)= -0.0379533037 378 E(MP2)= -75.0022820951 379 ..... DONE WITH MP2 ENERGY ..... 380 381 CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) 382 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 383 CPU UTILIZATION: STEP = 0.00%, TOTAL = 319.56% 384 385 386 ------------------------------ 387 properties for the RHF density 388 ------------------------------ 389 390 ----------------- 391 ENERGY COMPONENTS 392 ----------------- 393 394 WAVEFUNCTION NORMALIZATION = 1.0000000000 395 396 ONE ELECTRON ENERGY = -121.8401714199 397 TWO ELECTRON ENERGY = 37.9888357200 398 NUCLEAR REPULSION ENERGY = 8.8870069086 399 ------------------ 400 TOTAL ENERGY = -74.9643287914 401 402 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9888357200 403 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3570308169 404 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8870069086 405 ------------------ 406 TOTAL POTENTIAL ENERGY = -149.4811881883 407 TOTAL KINETIC ENERGY = 74.5168593970 408 VIRIAL RATIO (V/T) = 2.0060049417 409 410 ...... PI ENERGY ANALYSIS ...... 411 412 ENERGY ANALYSIS: 413 FOCK ENERGY= -45.8624990788 414 BARE H ENERGY= -121.8401714199 415 ELECTRONIC ENERGY = -83.8513352494 416 KINETIC ENERGY= 74.5168593970 417 N-N REPULSION= 8.8870069086 418 TOTAL ENERGY= -74.9643283408 419 SIGMA PART(1+2)= -76.0328764967 420 (K,V1,2)= 69.4593969449 -176.4390796761 30.9468062344 421 PI PART(1+2)= -7.8184587527 422 (K,V1,2)= 5.0574624520 -19.9179511408 7.0420299361 423 SIGMA SKELETON, ERROR= -67.1458695881 0.0000000000 424 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 425 ...... END OF PI ENERGY ANALYSIS ...... 426 427 --------------------------------------- 428 MULLIKEN AND LOWDIN POPULATION ANALYSES 429 --------------------------------------- 430 431 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 432 433 1 2 3 4 5 434 435 2.000000 2.000000 2.000000 2.000000 2.000000 436 437 1 2.001247 1.630155 1.056437 1.651376 2.000000 438 2 -0.000623 0.184923 0.471782 0.174312 0.000000 439 3 -0.000623 0.184923 0.471782 0.174312 0.000000 440 441 ----- POPULATIONS IN EACH AO ----- 442 MULLIKEN LOWDIN 443 1 O 1 S 1.99775 1.99609 444 2 O 1 S 1.83608 1.69743 445 3 O 1 X 1.05644 1.08303 446 4 O 1 Y 1.44894 1.46130 447 5 O 1 Z 2.00000 2.00000 448 6 H 2 S 0.83039 0.88107 449 7 H 3 S 0.83039 0.88107 450 451 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 452 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 453 454 1 2 3 455 456 1 7.8244427 457 2 0.2573860 0.6146364 458 3 0.2573860 -0.0416298 0.6146364 459 460 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 461 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 462 1 O 8.339215 -0.339215 8.237863 -0.237863 463 2 H 0.830393 0.169607 0.881068 0.118932 464 3 H 0.830393 0.169607 0.881068 0.118932 465 466 ------------------------------- 467 BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 468 ------------------------------- 469 470 BOND BOND BOND 471 ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 472 1 2 0.990 0.958 1 3 0.990 0.958 473 474 TOTAL BONDED FREE 475 ATOM VALENCE VALENCE VALENCE 476 1 O 1.917 1.917 0.000 477 2 H 0.971 0.971 0.000 478 3 H 0.971 0.971 0.000 479 480 --------------------- 481 ELECTROSTATIC MOMENTS 482 --------------------- 483 484 POINT 1 X Y Z (BOHR) CHARGE 485 0.000000 0.000000 0.000000 0.00 (A.U.) 486 DX DY DZ /D/ (DEBYE) 487 0.000000 1.673512 0.000000 1.673512 488 ...... END OF PROPERTY EVALUATION ...... 489 490 CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) 491 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 492 CPU UTILIZATION: STEP = 0.00%, TOTAL = 311.69% 493 ......END OF NBO ANALYSIS...... 494 495 CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) 496 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 497 CPU UTILIZATION: STEP = 0.00%, TOTAL = 308.88% 498 396849 WORDS OF DYNAMIC MEMORY USED 499 97527 BYTES OF HEAP MEMORY USED, 81271 BYTES REMAIN IN USE 500 EXECUTION OF FIREFLY TERMINATED NORMALLY 21:06:13 9-MAY-2014 501