11 ****************************************************** 2 * GAMESS VERSION = 6 JUN 1999 * 3 * FROM IOWA STATE UNIVERSITY * 4 * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * 5 * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * 6 * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * 7 * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * 8 * J.COMPUT.CHEM. 14, 1347-1363(1993) * 9 *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* 10 * PC GAMESS version 7.1 (Tornado), build number 4470 * 11 * Compiled on Tuesday, 21-08-2007, 17:21:28 * 12 * Intel specific optimization, bug fixes, * 13 * code changes, and additional functionality - * 14 * copyright (c) 1994, 2007 by Alex A. Granovsky, * 15 * Laboratory of Chemical Cybernetics, * 16 * Moscow State University, Moscow, Russia. * 17 * Some parts of this program include code due to * 18 * work of Jim Kress, Peter Burger, and Robert Ponec. * 19 ****************************************************** 20 * PC GAMESS homepage: * 21 * http://classic.chem.msu.su/gran/gamess/index.html * 22 * e-mail: * 23 * gran@classic.chem.msu.su * 24 * This program may not be redistributed without * 25 * the specific, written permission of its developers.* 26 ****************************************************** 27 28 29 AMD Opteron/ Win32 PC GAMESS version running under Windows NT 30 Running on AMD CPU : CPU Generation 15, Family 15, Model 5, Stepping 8 31 CPU Brand String : AMD Opteron(tm) Processor 144 32 CPU Features : CMOV, MMX, SSE, SSE2, AMD64 33 Data cache size : L1 64 KB, L2 1024 KB, L3 0 KB 34 Operating System successfully passed SSE support test. 35 36 37 EXECUTION OF GAMESS BEGUN 20:41:24 LT 27-AUG-2007 38 39 ECHO OF THE FIRST FEW INPUT CARDS - 40 INPUT CARD>! EXAM 12. 41 INPUT CARD>! This job illustrates linear bends, for acetylene. 42 INPUT CARD>! The optimal RHF/STO-2G geometry is located. 43 INPUT CARD>! 44 INPUT CARD>! At the input geometry, 45 INPUT CARD>! the FINAL E= -73.5036974734 after 7 iterations, 46 INPUT CARD>! and the RMS gradient is 0.1506891. 47 INPUT CARD>! 48 INPUT CARD>! At the final geometry, 7 steps later, 49 INPUT CARD>! the FINAL E= -73.6046483165, RMS gradient=0.0000028, 50 INPUT CARD>! R(CC)=1.1777007 and R(CH)=1.0749435. 51 INPUT CARD>! 52 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE NZVAR=5 $END 53 INPUT CARD> $SYSTEM TIMLIM=6 MEMORY=100000 $END 54 INPUT CARD> $BASIS GBASIS=STO NGAUSS=2 $END 55 INPUT CARD> $GUESS GUESS=HUCKEL $END 56 INPUT CARD> $DATA 57 INPUT CARD>Acetylene geometry optimization in internal coordinates 58 INPUT CARD>Dnh 4 59 INPUT CARD> 60 INPUT CARD>CARBON 6.0 0.0 0.0 0.70 61 INPUT CARD>HYDROGEN 1.0 0.0 0.0 1.78 62 INPUT CARD> $END 63 INPUT CARD> $ZMAT IZMAT(1)=1,1,2, 1,1,3, 1,2,4, 64 INPUT CARD> 5,1,2,4, 5,2,1,3 $END 65 INPUT CARD>------- XZ is 1st plane for both bends ------- 66 INPUT CARD> $LIBE APTS(1)=1.0,0.0,0.0,1.0,0.0,0.0 $END 67 200000 WORDS OF MEMORY AVAILABLE 68 69 BASIS OPTIONS 70 ------------- 71 GBASIS=STO IGAUSS= 2 POLAR=NONE 72 NDFUNC= 0 NFFUNC= 0 DIFFSP= F 73 NPFUNC= 0 DIFFS= F 74 75 76 RUN TITLE 77 --------- 78 Acetylene geometry optimization in internal coordinates 79 80 THE POINT GROUP OF THE MOLECULE IS DNH 81 THE ORDER OF THE PRINCIPAL AXIS IS 4 82 83 ATOM ATOMIC COORDINATES (BOHR) 84 CHARGE X Y Z 85 CARBON 6.0 0.0000000000 0.0000000000 -1.3228081914 86 CARBON 6.0 0.0000000000 0.0000000000 1.3228081914 87 HYDROGEN 1.0 0.0000000000 0.0000000000 -3.3637122581 88 HYDROGEN 1.0 0.0000000000 0.0000000000 3.3637122581 89 90 INTERNUCLEAR DISTANCES (ANGS.) 91 ------------------------------ 92 93 CARBON CARBON HYDROGEN HYDROGEN 94 95 1 CARBON 0.0000000 1.4000000 * 1.0800000 * 2.4800000 * 96 2 CARBON 1.4000000 * 0.0000000 2.4800000 * 1.0800000 * 97 3 HYDROGEN 1.0800000 * 2.4800000 * 0.0000000 3.5600000 98 4 HYDROGEN 2.4800000 * 1.0800000 * 3.5600000 0.0000000 99 100 * ... LESS THAN 3.000 101 102 103 ATOMIC BASIS SET 104 ---------------- 105 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED 106 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY 107 108 SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS 109 110 CARBON 111 112 3 S 1 27.385033 3.669807 ( 0.430128) 113 3 S 2 4.874522 1.587353 ( 0.678914) 114 115 4 L 3 1.136748 0.038816 ( 0.049472) 0.855856 ( 0.511541) 116 4 L 4 0.288309 0.270261 ( 0.963782) 0.184542 ( 0.612820) 117 118 HYDROGEN 119 120 6 S 5 1.309756 0.375320 ( 0.430128) 121 6 S 6 0.233136 0.162342 ( 0.678914) 122 123 TOTAL NUMBER OF SHELLS = 6 124 TOTAL NUMBER OF BASIS FUNCTIONS = 12 125 NUMBER OF ELECTRONS = 14 126 CHARGE OF MOLECULE = 0 127 STATE MULTIPLICITY = 1 128 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 7 129 NUMBER OF OCCUPIED ORBITALS (BETA ) = 7 130 TOTAL NUMBER OF ATOMS = 4 131 THE NUCLEAR REPULSION ENERGY IS 22.1963425659 132 133 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR. 134 135 $CONTRL OPTIONS 136 --------------- 137 SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN 138 MPLEVL= 0 LOCAL =NONE UNITS =ANGS 139 MULT = 1 ICHARG= 0 MAXIT = 30 140 NPRINT= 7 IREST = 0 COORD =UNIQUE 141 ECP =NONE NORMF = 0 NORMP = 0 142 ITOL = 20 ICUT = 9 NZVAR = 5 143 NOSYM = 0 INTTYP=POPLE GEOM =INPUT 144 PLTORB= F MOLPLT= F RPAC = F 145 AIMPAC= F FRIEND= CITYP =NONE 146 DFTTYP=NONE 147 148 $SYSTEM OPTIONS 149 --------------- 150 KDIAG = 0 MEMORY= 200000 TIMLIM= 360.0 SEC. 151 COREFL= F PTIME = F XDR = F 152 BALTYP=LOOP 153 154 ---------------- 155 PROPERTIES INPUT 156 ---------------- 157 158 MOMENTS FIELD POTENTIAL DENSITY 159 IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 160 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI 161 OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH 162 IEMINT= 0 IEFINT= 0 IEDINT= 0 163 MORB = 0 164 165 EXTRAPOLATION IN EFFECT 166 SOSCF IN EFFECT 167 168 ---------------------- 169 INTEGRAL INPUT OPTIONS 170 ---------------------- 171 NOPK = 1 NORDER= 0 SCHWRZ= T 172 173 ATTENTION! AO INTEGRALS WILL BE PACKED. 174 THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 175 176 ------------------------------- 177 INTEGRAL TRANSFORMATION OPTIONS 178 ------------------------------- 179 NWORD = 0 CUTTRF = 1.0E-09 180 MPTRAN = 0 DIRTRF = F 181 AOINTS =DUP IREST = 0 182 183 --- ENCODED Z MATRIX --- 184 COORD TYPE I J K L M N 185 1 1 1 2 186 2 1 1 3 187 3 1 2 4 188 4 5 1 2 4 189 5 5 2 1 3 190 191 THE DETERMINANT OF THE G MATRIX IS 10**( -3) 192 193 194 -------------------- 195 INTERNAL COORDINATES 196 -------------------- 197 198 - - ATOMS - - COORDINATE COORDINATE 199 NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) 200 ------------------------------------------------------------------------------ 201 1 STRETCH 1 2 2.6456164 1.4000000 202 2 STRETCH 1 3 2.0409041 1.0800000 203 3 STRETCH 2 4 2.0409041 1.0800000 204 4 LIN.BEND 1 2 4 3.1415927 180.0000000 205 5 LIN.BEND 1 2 4 3.1415927 180.0000000 206 6 LIN.BEND 2 1 3 3.1415927 180.0000000 207 7 LIN.BEND 2 1 3 3.1415927 180.0000000 208 209 ------------------------------------------ 210 THE POINT GROUP IS DNH, NAXIS= 4, ORDER=16 211 ------------------------------------------ 212 213 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE 214 A1G = 4 A1U = 0 B1G = 0 B1U = 0 A2G = 0 215 A2U = 4 B2G = 0 B2U = 0 EG = 1 EU = 1 216 217 ..... DONE SETTING UP THE RUN ..... 218 219 CPU TIME: STEP = 0.02 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 220 WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 221 CPU UTILIZATION: STEP = 136.59%, TOTAL = 273.13% 222 223 224 ----------------------------- 225 STATIONARY POINT LOCATION RUN 226 ----------------------------- 227 228 OBTAINING INITIAL HESSIAN, HESS=GUESS 229 DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 230 1 0.4727 2 0.3532 3 0.3532 4 0.2500 5 0.2500 231 6 0.2500 7 0.2500 232 233 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE 234 METHOD =QA UPHESS =BFGS 235 NNEG = 0 NFRZ = 0 236 NSTEP = 20 IFOLOW = 1 237 HESS =GUESS RESTAR = F 238 IHREP = 0 HSSEND = F 239 NPRT = 0 NPUN = 0 240 OPTTOL = 1.000E-04 RMIN = 1.500E-03 241 RMAX = 1.000E-01 RLIM = 7.000E-02 242 DXMAX = 3.000E-01 PURIFY = F 243 MOVIE = F TRUPD = T 244 TRMAX = 5.000E-01 TRMIN = 5.000E-02 245 ITBMAT = 10 STPT = F 246 STSTEP = 1.000E-02 PROJCT= T 247 MAXDII = 20 NSKIP = 2 2481NSERCH= 0 249 250 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 251 ATOM CHARGE X Y Z 252 ------------------------------------------------------------ 253 CARBON 6.0 0.0000000000 0.0000000000 0.7000000000 254 HYDROGEN 1.0 0.0000000000 0.0000000000 1.7800000000 255 256 COORDINATES OF ALL ATOMS ARE (ANGS) 257 ATOM CHARGE X Y Z 258 ------------------------------------------------------------ 259 CARBON 6.0 0.0000000000 0.0000000000 -0.7000000000 260 CARBON 6.0 0.0000000000 0.0000000000 0.7000000000 261 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.7800000000 262 HYDROGEN 1.0 0.0000000000 0.0000000000 1.7800000000 263 264 265 -------------------- 266 INTERNAL COORDINATES 267 -------------------- 268 269 - - ATOMS - - COORDINATE COORDINATE 270 NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) 271 ------------------------------------------------------------------------------ 272 1 STRETCH 1 2 2.6456164 1.4000000 273 2 STRETCH 1 3 2.0409041 1.0800000 274 3 STRETCH 2 4 2.0409041 1.0800000 275 4 LIN.BEND 1 2 4 3.1415927 180.0000000 276 5 LIN.BEND 1 2 4 3.1415927 180.0000000 277 6 LIN.BEND 2 1 3 3.1415927 180.0000000 278 7 LIN.BEND 2 1 3 3.1415927 180.0000000 279 280 ******************** 281 1 ELECTRON INTEGRALS 282 ******************** 283 ...... END OF ONE-ELECTRON INTEGRALS ...... 284 285 CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 286 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 287 CPU UTILIZATION: STEP = 0.00%, TOTAL = 250.25% 288 289 ------------- 290 GUESS OPTIONS 291 ------------- 292 GUESS =HUCKEL NORB = 0 NORDER= 0 293 MIX = F PRTMO = F SYMDEN= F 294 TOLZ = 1.0E-08 TOLE = 1.0E-05 295 296 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. 297 HUCKEL GUESS REQUIRES 4072 WORDS. 298 299 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 300 7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 301 3=A1G 4=A2U 5=A1G 6=EU 7=EU 8=EG 9=EG 302 10=A2U 11=A1G 12=A2U 303 ...... END OF INITIAL ORBITAL SELECTION ...... 304 305 CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 306 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 307 CPU UTILIZATION: STEP = 0.00%, TOTAL = 227.08% 308 309 -------------------- 310 2 ELECTRON INTEGRALS 311 -------------------- 312 313 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. 314 STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. 315 TWO ELECTRON INTEGRAL EVALUATION REQUIRES 34429 WORDS OF MEMORY. 316 SCHWARZ INEQUALITY OVERHEAD: 78 INTEGRALS, T= 0.00 317 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 318 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 319 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 320 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 4 321 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 305 322 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 305 323 SCHWARZ INEQUALITY TEST SKIPPED 3 INTEGRAL BLOCKS. 324 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 634 325 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 326 ...... END OF TWO-ELECTRON INTEGRALS ..... 327 328 CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 329 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 330 CPU UTILIZATION: STEP = 0.00%, TOTAL = 181.42% 331 332 ------------------- 333 RHF SCF CALCULATION 334 ------------------- 335 336 NUCLEAR ENERGY = 22.1963425659 337 MAXIT = 30 NPUNCH= 2 338 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T 339 DENSITY CONV= 1.00E-05 340 SOSCF WILL OPTIMIZE 35 ORBITAL ROTATIONS, SOGTOL= 0.250 341 MEMORY REQUIRED FOR RHF STEP= 8813 WORDS. 342 343 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 344 1 0 0 -73.449308983 -73.449308983 0.109062893 0.000000000 345 ---------------START SECOND ORDER SCF--------------- 346 2 1 0 -73.503292358 -0.053983375 0.019983731 0.019966228 347 3 2 0 -73.503682554 -0.000390196 0.005215029 0.002167368 348 4 3 0 -73.503697280 -0.000014726 0.000326539 0.000370492 349 5 4 0 -73.503697469 -0.000000189 0.000048837 0.000059138 350 6 5 0 -73.503697472 -0.000000004 0.000002034 0.000002012 351 7 6 0 -73.503697472 0.000000000 0.000000387 0.000000210 352 353 ----------------- 354 DENSITY CONVERGED 355 ----------------- 356 TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) 357 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) 358 359 FINAL ENERGY IS -73.5036974723 AFTER 7 ITERATIONS 360 361 ------------ 362 EIGENVECTORS 363 ------------ 364 365 1 2 3 4 5 366 -10.5911 -10.5897 -0.8499 -0.6785 -0.5528 367 A2U A1G A1G A2U A1G 368 1 C 1 S 0.694565 0.696395 -0.207795 -0.140682 -0.020381 369 2 C 1 S 0.054894 0.035829 0.525338 0.359296 0.038641 370 3 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 371 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 372 5 C 1 Z 0.009198 -0.006212 0.089835 -0.233197 0.435859 373 6 C 2 S -0.694565 0.696395 -0.207795 0.140682 -0.020381 374 7 C 2 S -0.054894 0.035829 0.525338 -0.359296 0.038641 375 8 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 376 9 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 377 10 C 2 Z 0.009198 0.006212 -0.089835 -0.233197 -0.435859 378 11 H 3 S -0.009768 -0.010735 0.165634 0.352692 -0.348969 379 12 H 4 S 0.009768 -0.010735 0.165634 -0.352692 -0.348969 380 381 6 7 8 9 10 382 -0.2516 -0.2516 0.3618 0.3618 0.4782 383 EU EU EG EG A2U 384 1 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.227829 385 2 C 1 S 0.000000 0.000000 0.000000 0.000000 1.062588 386 3 C 1 X 0.641670 0.000000 0.797760 0.000000 0.000000 387 4 C 1 Y 0.000000 0.641670 0.000000 0.797760 0.000000 388 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.091147 389 6 C 2 S 0.000000 0.000000 0.000000 0.000000 0.227829 390 7 C 2 S 0.000000 0.000000 0.000000 0.000000 -1.062588 391 8 C 2 X 0.641670 0.000000 -0.797760 0.000000 0.000000 392 9 C 2 Y 0.000000 0.641670 0.000000 -0.797760 0.000000 393 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.091147 394 11 H 3 S 0.000000 0.000000 0.000000 0.000000 -0.700408 395 12 H 4 S 0.000000 0.000000 0.000000 0.000000 0.700408 396 397 11 12 398 0.7498 1.3028 399 A1G A2U 400 1 C 1 S 0.120331 -0.074450 401 2 C 1 S -0.666863 0.461626 402 3 C 1 X 0.000000 0.000000 403 4 C 1 Y 0.000000 0.000000 404 5 C 1 Z 0.647908 1.219721 405 6 C 2 S 0.120331 0.074450 406 7 C 2 S -0.666863 -0.461626 407 8 C 2 X 0.000000 0.000000 408 9 C 2 Y 0.000000 0.000000 409 10 C 2 Z -0.647908 1.219721 410 11 H 3 S 0.897733 0.589874 411 12 H 4 S 0.897733 -0.589874 412 ...... END OF RHF CALCULATION ...... 413 414 CPU TIME: STEP = 0.02 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 415 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 416 CPU UTILIZATION: STEP = 323.52%, TOTAL = 212.54% 417 418 419 ------------------------------ 420 properties for the RHF density 421 ------------------------------ 422 423 ----------------- 424 ENERGY COMPONENTS 425 ----------------- 426 427 WAVEFUNCTION NORMALIZATION = 1.0000000000 428 429 ONE ELECTRON ENERGY = -143.8697110570 430 TWO ELECTRON ENERGY = 48.1696710187 431 NUCLEAR REPULSION ENERGY = 22.1963425659 432 ------------------ 433 TOTAL ENERGY = -73.5036974723 434 435 ELECTRON-ELECTRON POTENTIAL ENERGY = 48.1696710187 436 NUCLEUS-ELECTRON POTENTIAL ENERGY = -216.0280545139 437 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 22.1963425659 438 ------------------ 439 TOTAL POTENTIAL ENERGY = -145.6620409293 440 TOTAL KINETIC ENERGY = 72.1583434570 441 VIRIAL RATIO (V/T) = 2.0186444692 442 443 ...... PI ENERGY ANALYSIS ...... 444 445 ENERGY ANALYSIS: 446 FOCK ENERGY= -47.5303690870 447 BARE H ENERGY= -143.8697110570 448 ELECTRONIC ENERGY = -95.7000400720 449 KINETIC ENERGY= 72.1583434570 450 N-N REPULSION= 22.1963425659 451 TOTAL ENERGY= -73.5036975061 452 SIGMA PART(1+2)= -82.4325227136 453 (K,V1,2)= 67.1785217856 -185.5195470405 35.9085025413 454 PI PART(1+2)= -13.2675173584 455 (K,V1,2)= 4.9798216714 -30.5085074735 12.2611684437 456 SIGMA SKELETON, ERROR= -60.2361801476 0.0000000000 457 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 458 ...... END OF PI ENERGY ANALYSIS ...... 459 460 --------------------------------------- 461 MULLIKEN AND LOWDIN POPULATION ANALYSES 462 --------------------------------------- 463 464 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 465 466 1 2 3 4 5 467 468 2.000000 2.000000 2.000000 2.000000 2.000000 469 470 1 1.001016 1.001165 0.868223 0.554377 0.645686 471 2 1.001016 1.001165 0.868223 0.554377 0.645686 472 3 -0.001016 -0.001165 0.131777 0.445623 0.354314 473 4 -0.001016 -0.001165 0.131777 0.445623 0.354314 474 475 6 7 476 477 2.000000 2.000000 478 479 1 1.000000 1.000000 480 2 1.000000 1.000000 481 3 0.000000 0.000000 482 4 0.000000 0.000000 483 484 ----- POPULATIONS IN EACH AO ----- 485 MULLIKEN LOWDIN 486 1 C 1 S 1.98375 1.97631 487 2 C 1 S 1.17763 1.10745 488 3 C 1 X 1.00000 1.00000 489 4 C 1 Y 1.00000 1.00000 490 5 C 1 Z 0.90909 0.95938 491 6 C 2 S 1.98375 1.97631 492 7 C 2 S 1.17763 1.10745 493 8 C 2 X 1.00000 1.00000 494 9 C 2 Y 1.00000 1.00000 495 10 C 2 Z 0.90909 0.95938 496 11 H 3 S 0.92953 0.95686 497 12 H 4 S 0.92953 0.95686 498 499 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 500 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 501 502 1 2 3 4 503 504 1 4.9300951 505 2 0.7585908 4.9300951 506 3 0.3930396 -0.0112588 0.5476331 507 4 -0.0112588 0.3930396 0.0001194 0.5476331 508 509 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 510 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 511 1 CARBON 6.070467 -0.070467 6.043141 -0.043141 512 2 CARBON 6.070467 -0.070467 6.043141 -0.043141 513 3 HYDROGEN 0.929533 0.070467 0.956859 0.043141 514 4 HYDROGEN 0.929533 0.070467 0.956859 0.043141 515 516 ------------------------------- 517 BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 518 ------------------------------- 519 520 BOND BOND BOND 521 ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 522 1 2 1.400 2.970 1 3 1.080 0.979 2 4 1.080 0.979 523 524 TOTAL BONDED FREE 525 ATOM VALENCE VALENCE VALENCE 526 1 CARBON 3.963 3.963 0.000 527 2 CARBON 3.963 3.963 0.000 528 3 HYDROGEN 0.995 0.995 0.000 529 4 HYDROGEN 0.995 0.995 0.000 530 531 --------------------- 532 ELECTROSTATIC MOMENTS 533 --------------------- 534 535 POINT 1 X Y Z (BOHR) CHARGE 536 0.000000 0.000000 0.000000 0.00 (A.U.) 537 DX DY DZ /D/ (DEBYE) 538 0.000000 0.000000 0.000000 0.000000 539 ...... END OF PROPERTY EVALUATION ...... 540 541 CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 542 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 543 CPU UTILIZATION: STEP = 0.00%, TOTAL = 202.13% 544 ......END OF NBO ANALYSIS...... 545 546 CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 547 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 548 CPU UTILIZATION: STEP = 0.00%, TOTAL = 194.36% 549 550 BEGINNING ONE ELECTRON GRADIENT... 551 ..... END OF 1-ELECTRON GRADIENT ...... 552 553 CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 554 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 555 CPU UTILIZATION: STEP = 0.00%, TOTAL = 182.49% 556 557 ---------------------- 558 GRADIENT OF THE ENERGY 559 ---------------------- 560 SCHWARZ SCREENING SKIPPED 4 BLOCKS, COMPUTED 112 BLOCKS 561 562 ...... END OF 2-ELECTRON GRADIENT ...... 563 564 CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 565 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 566 CPU UTILIZATION: STEP = 0.00%, TOTAL = 155.31% 567 568 NSERCH= 0 ENERGY= -73.5036975 569 570 ----------------------- 571 GRADIENT (HARTREE/BOHR) 572 ----------------------- 573 ATOM ZNUC DE/DX DE/DY DE/DZ 574 -------------------------------------------------------------- 575 1 CARBON 6.0 0.0000000 0.0000000 -0.3975936 576 2 CARBON 6.0 0.0000000 0.0000000 0.3975936 577 3 HYDROGEN 1.0 0.0000000 0.0000000 -0.0010894 578 4 HYDROGEN 1.0 0.0000000 0.0000000 0.0010894 579 580 581 -------------------- 582 INTERNAL COORDINATES 583 -------------------- 584 585 - - ATOMS - - COORDINATE GRADIENT 586 NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) 587 ------------------------------------------------------------------------------ 588 1 STRETCH 1 2 1.4000000 0.3986830 589 2 STRETCH 1 3 1.0800000 0.0010894 590 3 STRETCH 2 4 1.0800000 0.0010894 591 4 LIN.BEND 1 2 4 180.0000000 0.0000000 592 5 LIN.BEND 1 2 4 180.0000000 0.0000000 593 6 LIN.BEND 2 1 3 180.0000000 0.0000000 594 7 LIN.BEND 2 1 3 180.0000000 0.0000000 595 596 MAXIMUM GRADIENT = 0.3986830 RMS GRADIENT = 0.1506891 597 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP 598 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP 599 NR STEP HAS LENGTH = 0.843360 600 TRIM/QA LAMBDA FOR NON-TS MODES = -0.85621714 601 TRIM/QA STEP HAS LENGTH = 0.300000 602 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 603 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS 604 THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 605 606 CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 607 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 608 CPU UTILIZATION: STEP = 0.00%, TOTAL = 150.19% 609 6101NSERCH= 1 611 612 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 613 ATOM CHARGE X Y Z 614 ------------------------------------------------------------ 615 CARBON 6.0 0.0000000000 0.0000000000 0.6206241283 616 HYDROGEN 1.0 0.0000000000 0.0000000000 1.7001474454 617 618 COORDINATES OF ALL ATOMS ARE (ANGS) 619 ATOM CHARGE X Y Z 620 ------------------------------------------------------------ 621 CARBON 6.0 0.0000000000 0.0000000000 -0.6206241283 622 CARBON 6.0 0.0000000000 0.0000000000 0.6206241283 623 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.7001474454 624 HYDROGEN 1.0 0.0000000000 0.0000000000 1.7001474454 625 626 627 -------------------- 628 INTERNAL COORDINATES 629 -------------------- 630 631 - - ATOMS - - COORDINATE COORDINATE 632 NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) 633 ------------------------------------------------------------------------------ 634 1 STRETCH 1 2 2.3456191 1.2412483 635 2 STRETCH 1 3 2.0400033 1.0795233 636 3 STRETCH 2 4 2.0400033 1.0795233 637 4 LIN.BEND 1 2 4 3.1415927 180.0000000 638 5 LIN.BEND 1 2 4 3.1415927 180.0000000 639 6 LIN.BEND 2 1 3 3.1415927 180.0000000 640 7 LIN.BEND 2 1 3 3.1415927 180.0000000 641 642 INTERNUCLEAR DISTANCES (ANGS.) 643 ------------------------------ 644 645 CARBON CARBON HYDROGEN HYDROGEN 646 647 1 CARBON 0.0000000 1.2412483 * 1.0795233 * 2.3207716 * 648 2 CARBON 1.2412483 * 0.0000000 2.3207716 * 1.0795233 * 649 3 HYDROGEN 1.0795233 * 2.3207716 * 0.0000000 3.4002949 650 4 HYDROGEN 2.3207716 * 1.0795233 * 3.4002949 0.0000000 651 652 * ... LESS THAN 3.000 653 654 ...... END OF ONE-ELECTRON INTEGRALS ...... 655 656 CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 657 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 658 CPU UTILIZATION: STEP = 0.00%, TOTAL = 147.63% 659 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 636 660 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 661 ...... END OF TWO-ELECTRON INTEGRALS ..... 662 663 CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 664 WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 665 CPU UTILIZATION: STEP = 0.00%, TOTAL = 120.42% 666 667 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 668 ---------------START SECOND ORDER SCF--------------- 669 1 0 0 -73.591291154 -73.591291154 0.042990734 0.039546796 670 2 1 0 -73.593943016 -0.002651862 0.010290820 0.003869111 671 3 2 0 -73.594016684 -0.000073668 0.000398647 0.000488951 672 4 3 0 -73.594016993 -0.000000309 0.000026500 0.000054437 673 5 4 0 -73.594016995 -0.000000002 0.000000599 0.000000537 674 675 ----------------- 676 DENSITY CONVERGED 677 ----------------- 678 TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) 679 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) 680 681 FINAL ENERGY IS -73.5940169953 AFTER 5 ITERATIONS 682 ...... END OF RHF CALCULATION ...... 683 684 CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 685 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 686 CPU UTILIZATION: STEP = 0.00%, TOTAL = 111.36% 687 ..... END OF 1-ELECTRON GRADIENT ...... 688 689 CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 690 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 691 CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.68% 692 693 ...... END OF 2-ELECTRON GRADIENT ...... 694 695 CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 696 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 697 CPU UTILIZATION: STEP = 0.00%, TOTAL = 97.74% 698 699 NSERCH= 1 ENERGY= -73.5940170 700 701 ----------------------- 702 GRADIENT (HARTREE/BOHR) 703 ----------------------- 704 ATOM ZNUC DE/DX DE/DY DE/DZ 705 -------------------------------------------------------------- 706 1 CARBON 6.0 0.0000000 0.0000000 -0.1642137 707 2 CARBON 6.0 0.0000000 0.0000000 0.1642137 708 3 HYDROGEN 1.0 0.0000000 0.0000000 -0.0031594 709 4 HYDROGEN 1.0 0.0000000 0.0000000 0.0031594 710 711 712 -------------------- 713 INTERNAL COORDINATES 714 -------------------- 715 716 - - ATOMS - - COORDINATE GRADIENT 717 NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) 718 ------------------------------------------------------------------------------ 719 1 STRETCH 1 2 1.2412483 0.1673731 720 2 STRETCH 1 3 1.0795233 0.0031594 721 3 STRETCH 2 4 1.0795233 0.0031594 722 4 LIN.BEND 1 2 4 180.0000000 0.0000000 723 5 LIN.BEND 1 2 4 180.0000000 0.0000000 724 6 LIN.BEND 2 1 3 180.0000000 0.0000000 725 7 LIN.BEND 2 1 3 180.0000000 0.0000000 726 727 MAXIMUM GRADIENT = 0.1673731 RMS GRADIENT = 0.0632836 728 HESSIAN UPDATED USING THE BFGS FORMULA 729 ACTUAL ENERGY CHANGE WAS -0.0903195230 730 PREDICTED ENERGY CHANGE WAS -0.0983326647 RATIO= 0.919 731 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP 732 NR STEP HAS LENGTH = 0.218226 733 RADIUS OF STEP TAKEN= 0.21823 CURRENT TRUST RADIUS= 0.50000 734 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS 735 THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 736 737 CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 738 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 739 CPU UTILIZATION: STEP = 0.00%, TOTAL = 96.07% 740 7411NSERCH= 2 742 743 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 744 ATOM CHARGE X Y Z 745 ------------------------------------------------------------ 746 CARBON 6.0 0.0000000000 0.0000000000 0.5631166234 747 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6353157425 748 749 COORDINATES OF ALL ATOMS ARE (ANGS) 750 ATOM CHARGE X Y Z 751 ------------------------------------------------------------ 752 CARBON 6.0 0.0000000000 0.0000000000 -0.5631166234 753 CARBON 6.0 0.0000000000 0.0000000000 0.5631166234 754 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.6353157425 755 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6353157425 756 757 758 -------------------- 759 INTERNAL COORDINATES 760 -------------------- 761 762 - - ATOMS - - COORDINATE COORDINATE 763 NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) 764 ------------------------------------------------------------------------------ 765 1 STRETCH 1 2 2.1282722 1.1262332 766 2 STRETCH 1 3 2.0261625 1.0721991 767 3 STRETCH 2 4 2.0261625 1.0721991 768 4 LIN.BEND 1 2 4 3.1415927 180.0000000 769 5 LIN.BEND 1 2 4 3.1415927 180.0000000 770 6 LIN.BEND 2 1 3 3.1415927 180.0000000 771 7 LIN.BEND 2 1 3 3.1415927 180.0000000 772 773 INTERNUCLEAR DISTANCES (ANGS.) 774 ------------------------------ 775 776 CARBON CARBON HYDROGEN HYDROGEN 777 778 1 CARBON 0.0000000 1.1262332 * 1.0721991 * 2.1984324 * 779 2 CARBON 1.1262332 * 0.0000000 2.1984324 * 1.0721991 * 780 3 HYDROGEN 1.0721991 * 2.1984324 * 0.0000000 3.2706315 781 4 HYDROGEN 2.1984324 * 1.0721991 * 3.2706315 0.0000000 782 783 * ... LESS THAN 3.000 784 785 ...... END OF ONE-ELECTRON INTEGRALS ...... 786 787 CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 788 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) 789 CPU UTILIZATION: STEP = 2646.97%, TOTAL = 126.57% 790 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 636 791 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 792 ...... END OF TWO-ELECTRON INTEGRALS ..... 793 794 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 795 WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 796 CPU UTILIZATION: STEP = 0.00%, TOTAL = 113.29% 797 798 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 799 ---------------START SECOND ORDER SCF--------------- 800 1 0 0 -73.593819887 -73.593819887 0.043424807 0.033632738 801 2 1 0 -73.596122636 -0.002302749 0.009405529 0.004114442 802 3 2 0 -73.596184365 -0.000061730 0.000365930 0.000386778 803 4 3 0 -73.596184657 -0.000000292 0.000027542 0.000040713 804 5 4 0 -73.596184659 -0.000000002 0.000000750 0.000000682 805 806 ----------------- 807 DENSITY CONVERGED 808 ----------------- 809 TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) 810 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) 811 812 FINAL ENERGY IS -73.5961846590 AFTER 5 ITERATIONS 813 ...... END OF RHF CALCULATION ...... 814 815 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 816 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 817 CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.30% 818 ..... END OF 1-ELECTRON GRADIENT ...... 819 820 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 821 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 822 CPU UTILIZATION: STEP = 0.00%, TOTAL = 104.72% 823 824 ...... END OF 2-ELECTRON GRADIENT ...... 825 826 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 827 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 828 CPU UTILIZATION: STEP = 0.00%, TOTAL = 97.33% 829 830 NSERCH= 2 ENERGY= -73.5961847 831 832 ----------------------- 833 GRADIENT (HARTREE/BOHR) 834 ----------------------- 835 ATOM ZNUC DE/DX DE/DY DE/DZ 836 -------------------------------------------------------------- 837 1 CARBON 6.0 0.0000000 0.0000000 0.1803572 838 2 CARBON 6.0 0.0000000 0.0000000 -0.1803572 839 3 HYDROGEN 1.0 0.0000000 0.0000000 0.0013949 840 4 HYDROGEN 1.0 0.0000000 0.0000000 -0.0013949 841 842 843 -------------------- 844 INTERNAL COORDINATES 845 -------------------- 846 847 - - ATOMS - - COORDINATE GRADIENT 848 NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) 849 ------------------------------------------------------------------------------ 850 1 STRETCH 1 2 1.1262332 -0.1817521 851 2 STRETCH 1 3 1.0721991 -0.0013949 852 3 STRETCH 2 4 1.0721991 -0.0013949 853 4 LIN.BEND 1 2 4 180.0000000 0.0000000 854 5 LIN.BEND 1 2 4 180.0000000 0.0000000 855 6 LIN.BEND 2 1 3 180.0000000 0.0000000 856 7 LIN.BEND 2 1 3 180.0000000 0.0000000 857 858 MAXIMUM GRADIENT = 0.1817521 RMS GRADIENT = 0.0686999 859 HESSIAN UPDATED USING THE BFGS FORMULA 860 ACTUAL ENERGY CHANGE WAS -0.0021676637 861 PREDICTED ENERGY CHANGE WAS -0.0182327394 RATIO= 0.119 862 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP 863 NR STEP HAS LENGTH = 0.113318 864 RADIUS OF STEP TAKEN= 0.11332 CURRENT TRUST RADIUS= 0.21823 865 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS 866 THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 867 868 CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 869 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 870 CPU UTILIZATION: STEP = 1831.98%, TOTAL = 120.07% 871 8721NSERCH= 3 873 874 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 875 ATOM CHARGE X Y Z 876 ------------------------------------------------------------ 877 CARBON 6.0 0.0000000000 0.0000000000 0.5930532166 878 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6676032154 879 880 COORDINATES OF ALL ATOMS ARE (ANGS) 881 ATOM CHARGE X Y Z 882 ------------------------------------------------------------ 883 CARBON 6.0 0.0000000000 0.0000000000 -0.5930532166 884 CARBON 6.0 0.0000000000 0.0000000000 0.5930532166 885 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.6676032154 886 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6676032154 887 888 889 -------------------- 890 INTERNAL COORDINATES 891 -------------------- 892 893 - - ATOMS - - COORDINATE COORDINATE 894 NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) 895 ------------------------------------------------------------------------------ 896 1 STRETCH 1 2 2.2414162 1.1861064 897 2 STRETCH 1 3 2.0306051 1.0745500 898 3 STRETCH 2 4 2.0306051 1.0745500 899 4 LIN.BEND 1 2 4 3.1415927 180.0000000 900 5 LIN.BEND 1 2 4 3.1415927 180.0000000 901 6 LIN.BEND 2 1 3 3.1415927 180.0000000 902 7 LIN.BEND 2 1 3 3.1415927 180.0000000 903 904 INTERNUCLEAR DISTANCES (ANGS.) 905 ------------------------------ 906 907 CARBON CARBON HYDROGEN HYDROGEN 908 909 1 CARBON 0.0000000 1.1861064 * 1.0745500 * 2.2606564 * 910 2 CARBON 1.1861064 * 0.0000000 2.2606564 * 1.0745500 * 911 3 HYDROGEN 1.0745500 * 2.2606564 * 0.0000000 3.3352064 912 4 HYDROGEN 2.2606564 * 1.0745500 * 3.3352064 0.0000000 913 914 * ... LESS THAN 3.000 915 916 ...... END OF ONE-ELECTRON INTEGRALS ...... 917 918 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 919 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 920 CPU UTILIZATION: STEP = 0.00%, TOTAL = 119.13% 921 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 636 922 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 923 ...... END OF TWO-ELECTRON INTEGRALS ..... 924 925 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 926 WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 927 CPU UTILIZATION: STEP = 0.00%, TOTAL = 109.55% 928 929 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 930 ---------------START SECOND ORDER SCF--------------- 931 1 0 0 -73.603706493 -73.603706493 0.020755917 0.019371414 932 2 1 0 -73.604405342 -0.000698849 0.007717317 0.003088747 933 3 2 0 -73.604443817 -0.000038475 0.000352023 0.000381058 934 4 3 0 -73.604443960 -0.000000143 0.000033446 0.000041675 935 5 4 0 -73.604443963 -0.000000002 0.000001371 0.000001579 936 937 ----------------- 938 DENSITY CONVERGED 939 ----------------- 940 TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) 941 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) 942 943 FINAL ENERGY IS -73.6044439625 AFTER 5 ITERATIONS 944 ...... END OF RHF CALCULATION ...... 945 946 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 947 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 948 CPU UTILIZATION: STEP = 0.00%, TOTAL = 105.06% 949 ..... END OF 1-ELECTRON GRADIENT ...... 950 951 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 952 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 953 CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.98% 954 955 ...... END OF 2-ELECTRON GRADIENT ...... 956 957 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 958 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 959 CPU UTILIZATION: STEP = 0.00%, TOTAL = 97.28% 960 961 NSERCH= 3 ENERGY= -73.6044440 962 963 ----------------------- 964 GRADIENT (HARTREE/BOHR) 965 ----------------------- 966 ATOM ZNUC DE/DX DE/DY DE/DZ 967 -------------------------------------------------------------- 968 1 CARBON 6.0 0.0000000 0.0000000 -0.0260843 969 2 CARBON 6.0 0.0000000 0.0000000 0.0260843 970 3 HYDROGEN 1.0 0.0000000 0.0000000 0.0006012 971 4 HYDROGEN 1.0 0.0000000 0.0000000 -0.0006012 972 973 974 -------------------- 975 INTERNAL COORDINATES 976 -------------------- 977 978 - - ATOMS - - COORDINATE GRADIENT 979 NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) 980 ------------------------------------------------------------------------------ 981 1 STRETCH 1 2 1.1861064 0.0254830 982 2 STRETCH 1 3 1.0745500 -0.0006012 983 3 STRETCH 2 4 1.0745500 -0.0006012 984 4 LIN.BEND 1 2 4 180.0000000 0.0000000 985 5 LIN.BEND 1 2 4 180.0000000 0.0000000 986 6 LIN.BEND 2 1 3 180.0000000 0.0000000 987 7 LIN.BEND 2 1 3 180.0000000 0.0000000 988 989 MAXIMUM GRADIENT = 0.0254830 RMS GRADIENT = 0.0096370 990 HESSIAN UPDATED USING THE BFGS FORMULA 991 ACTUAL ENERGY CHANGE WAS -0.0082593035 992 PREDICTED ENERGY CHANGE WAS -0.0102882694 RATIO= 0.803 993 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP 994 NR STEP HAS LENGTH = 0.014045 995 RADIUS OF STEP TAKEN= 0.01405 CURRENT TRUST RADIUS= 0.16026 996 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS 997 THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 998 999 CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1000 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1001 CPU UTILIZATION: STEP = 1850.77%, TOTAL = 115.53% 1002 10031NSERCH= 4 1004 1005 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 1006 ATOM CHARGE X Y Z 1007 ------------------------------------------------------------ 1008 CARBON 6.0 0.0000000000 0.0000000000 0.5893759273 1009 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6646841533 1010 1011 COORDINATES OF ALL ATOMS ARE (ANGS) 1012 ATOM CHARGE X Y Z 1013 ------------------------------------------------------------ 1014 CARBON 6.0 0.0000000000 0.0000000000 -0.5893759273 1015 CARBON 6.0 0.0000000000 0.0000000000 0.5893759273 1016 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.6646841533 1017 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6646841533 1018 1019 1020 -------------------- 1021 INTERNAL COORDINATES 1022 -------------------- 1023 1024 - - ATOMS - - COORDINATE COORDINATE 1025 NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) 1026 ------------------------------------------------------------------------------ 1027 1 STRETCH 1 2 2.2275180 1.1787519 1028 2 STRETCH 1 3 2.0320379 1.0753082 1029 3 STRETCH 2 4 2.0320379 1.0753082 1030 4 LIN.BEND 1 2 4 3.1415927 180.0000000 1031 5 LIN.BEND 1 2 4 3.1415927 180.0000000 1032 6 LIN.BEND 2 1 3 3.1415927 180.0000000 1033 7 LIN.BEND 2 1 3 3.1415927 180.0000000 1034 1035 INTERNUCLEAR DISTANCES (ANGS.) 1036 ------------------------------ 1037 1038 CARBON CARBON HYDROGEN HYDROGEN 1039 1040 1 CARBON 0.0000000 1.1787519 * 1.0753082 * 2.2540601 * 1041 2 CARBON 1.1787519 * 0.0000000 2.2540601 * 1.0753082 * 1042 3 HYDROGEN 1.0753082 * 2.2540601 * 0.0000000 3.3293683 1043 4 HYDROGEN 2.2540601 * 1.0753082 * 3.3293683 0.0000000 1044 1045 * ... LESS THAN 3.000 1046 1047 ...... END OF ONE-ELECTRON INTEGRALS ...... 1048 1049 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1050 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1051 CPU UTILIZATION: STEP = 0.00%, TOTAL = 114.70% 1052 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 636 1053 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 1054 ...... END OF TWO-ELECTRON INTEGRALS ..... 1055 1056 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1057 WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1058 CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.26% 1059 1060 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1061 ---------------START SECOND ORDER SCF--------------- 1062 1 0 0 -73.604636248 -73.604636248 0.002257750 0.002078926 1063 2 1 0 -73.604644517 -0.000008269 0.000716463 0.000294594 1064 3 2 0 -73.604644857 -0.000000340 0.000035764 0.000031201 1065 4 3 0 -73.604644858 -0.000000002 0.000003326 0.000003938 1066 5 4 0 -73.604644859 0.000000000 0.000000128 0.000000152 1067 1068 ----------------- 1069 DENSITY CONVERGED 1070 ----------------- 1071 TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) 1072 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) 1073 1074 FINAL ENERGY IS -73.6046448585 AFTER 5 ITERATIONS 1075 ...... END OF RHF CALCULATION ...... 1076 1077 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1078 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1079 CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.38% 1080 ..... END OF 1-ELECTRON GRADIENT ...... 1081 1082 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1083 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1084 CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.77% 1085 1086 ...... END OF 2-ELECTRON GRADIENT ...... 1087 1088 CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1089 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1090 CPU UTILIZATION: STEP = 350.24%, TOTAL = 113.24% 1091 1092 NSERCH= 4 ENERGY= -73.6046449 1093 1094 ----------------------- 1095 GRADIENT (HARTREE/BOHR) 1096 ----------------------- 1097 ATOM ZNUC DE/DX DE/DY DE/DZ 1098 -------------------------------------------------------------- 1099 1 CARBON 6.0 0.0000000 0.0000000 -0.0028922 1100 2 CARBON 6.0 0.0000000 0.0000000 0.0028922 1101 3 HYDROGEN 1.0 0.0000000 0.0000000 -0.0003410 1102 4 HYDROGEN 1.0 0.0000000 0.0000000 0.0003410 1103 1104 1105 -------------------- 1106 INTERNAL COORDINATES 1107 -------------------- 1108 1109 - - ATOMS - - COORDINATE GRADIENT 1110 NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) 1111 ------------------------------------------------------------------------------ 1112 1 STRETCH 1 2 1.1787519 0.0032332 1113 2 STRETCH 1 3 1.0753082 0.0003410 1114 3 STRETCH 2 4 1.0753082 0.0003410 1115 4 LIN.BEND 1 2 4 180.0000000 0.0000000 1116 5 LIN.BEND 1 2 4 180.0000000 0.0000000 1117 6 LIN.BEND 2 1 3 180.0000000 0.0000000 1118 7 LIN.BEND 2 1 3 180.0000000 0.0000000 1119 1120 MAXIMUM GRADIENT = 0.0032332 RMS GRADIENT = 0.0012356 1121 HESSIAN UPDATED USING THE BFGS FORMULA 1122 ACTUAL ENERGY CHANGE WAS -0.0002008960 1123 PREDICTED ENERGY CHANGE WAS -0.0001779448 RATIO= 1.129 1124 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP 1125 NR STEP HAS LENGTH = 0.002622 1126 RADIUS OF STEP TAKEN= 0.00262 CURRENT TRUST RADIUS= 0.05000 1127 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS 1128 THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 1129 1130 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1131 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1132 CPU UTILIZATION: STEP = 0.00%, TOTAL = 112.28% 1133 11341NSERCH= 5 1135 1136 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 1137 ATOM CHARGE X Y Z 1138 ------------------------------------------------------------ 1139 CARBON 6.0 0.0000000000 0.0000000000 0.5888277365 1140 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6635349260 1141 1142 COORDINATES OF ALL ATOMS ARE (ANGS) 1143 ATOM CHARGE X Y Z 1144 ------------------------------------------------------------ 1145 CARBON 6.0 0.0000000000 0.0000000000 -0.5888277365 1146 CARBON 6.0 0.0000000000 0.0000000000 0.5888277365 1147 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.6635349260 1148 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6635349260 1149 1150 1151 -------------------- 1152 INTERNAL COORDINATES 1153 -------------------- 1154 1155 - - ATOMS - - COORDINATE COORDINATE 1156 NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) 1157 ------------------------------------------------------------------------------ 1158 1 STRETCH 1 2 2.2254462 1.1776555 1159 2 STRETCH 1 3 2.0309021 1.0747072 1160 3 STRETCH 2 4 2.0309021 1.0747072 1161 4 LIN.BEND 1 2 4 3.1415927 180.0000000 1162 5 LIN.BEND 1 2 4 3.1415927 180.0000000 1163 6 LIN.BEND 2 1 3 3.1415927 180.0000000 1164 7 LIN.BEND 2 1 3 3.1415927 180.0000000 1165 1166 INTERNUCLEAR DISTANCES (ANGS.) 1167 ------------------------------ 1168 1169 CARBON CARBON HYDROGEN HYDROGEN 1170 1171 1 CARBON 0.0000000 1.1776555 * 1.0747072 * 2.2523627 * 1172 2 CARBON 1.1776555 * 0.0000000 2.2523627 * 1.0747072 * 1173 3 HYDROGEN 1.0747072 * 2.2523627 * 0.0000000 3.3270699 1174 4 HYDROGEN 2.2523627 * 1.0747072 * 3.3270699 0.0000000 1175 1176 * ... LESS THAN 3.000 1177 1178 ...... END OF ONE-ELECTRON INTEGRALS ...... 1179 1180 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1181 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1182 CPU UTILIZATION: STEP = 0.00%, TOTAL = 111.59% 1183 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 636 1184 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 1185 ...... END OF TWO-ELECTRON INTEGRALS ..... 1186 1187 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1188 WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1189 CPU UTILIZATION: STEP = 0.00%, TOTAL = 105.36% 1190 1191 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1192 ---------------START SECOND ORDER SCF--------------- 1193 1 0 0 -73.604647846 -73.604647846 0.000514922 0.000442272 1194 2 1 0 -73.604648188 -0.000000342 0.000163224 0.000062191 1195 3 2 0 -73.604648204 -0.000000016 0.000004715 0.000006682 1196 4 3 0 -73.604648204 0.000000000 0.000000588 0.000000638 1197 5 4 0 -73.604648204 0.000000000 0.000000017 0.000000022 1198 1199 ----------------- 1200 DENSITY CONVERGED 1201 ----------------- 1202 TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) 1203 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) 1204 1205 FINAL ENERGY IS -73.6046482043 AFTER 5 ITERATIONS 1206 ...... END OF RHF CALCULATION ...... 1207 1208 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1209 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1210 CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.28% 1211 ..... END OF 1-ELECTRON GRADIENT ...... 1212 1213 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1214 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1215 CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.88% 1216 1217 ...... END OF 2-ELECTRON GRADIENT ...... 1218 1219 CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1220 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1221 CPU UTILIZATION: STEP = 355.09%, TOTAL = 110.79% 1222 1223 NSERCH= 5 ENERGY= -73.6046482 1224 1225 ----------------------- 1226 GRADIENT (HARTREE/BOHR) 1227 ----------------------- 1228 ATOM ZNUC DE/DX DE/DY DE/DZ 1229 -------------------------------------------------------------- 1230 1 CARBON 6.0 0.0000000 0.0000000 -0.0001163 1231 2 CARBON 6.0 0.0000000 0.0000000 0.0001163 1232 3 HYDROGEN 1.0 0.0000000 0.0000000 0.0002372 1233 4 HYDROGEN 1.0 0.0000000 0.0000000 -0.0002372 1234 1235 1236 -------------------- 1237 INTERNAL COORDINATES 1238 -------------------- 1239 1240 - - ATOMS - - COORDINATE GRADIENT 1241 NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) 1242 ------------------------------------------------------------------------------ 1243 1 STRETCH 1 2 1.1776555 -0.0001209 1244 2 STRETCH 1 3 1.0747072 -0.0002372 1245 3 STRETCH 2 4 1.0747072 -0.0002372 1246 4 LIN.BEND 1 2 4 180.0000000 0.0000000 1247 5 LIN.BEND 1 2 4 180.0000000 0.0000000 1248 6 LIN.BEND 2 1 3 180.0000000 0.0000000 1249 7 LIN.BEND 2 1 3 180.0000000 0.0000000 1250 1251 MAXIMUM GRADIENT = 0.0002372 RMS GRADIENT = 0.0001348 1252 HESSIAN UPDATED USING THE BFGS FORMULA 1253 ACTUAL ENERGY CHANGE WAS -0.0000033458 1254 PREDICTED ENERGY CHANGE WAS -0.0000037367 RATIO= 0.895 1255 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP 1256 NR STEP HAS LENGTH = 0.000819 1257 RADIUS OF STEP TAKEN= 0.00082 CURRENT TRUST RADIUS= 0.05000 1258 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS 1259 THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 1260 1261 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1262 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1263 CPU UTILIZATION: STEP = 0.00%, TOTAL = 109.91% 1264 12651NSERCH= 6 1266 1267 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 1268 ATOM CHARGE X Y Z 1269 ------------------------------------------------------------ 1270 CARBON 6.0 0.0000000000 0.0000000000 0.5888372303 1271 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6638504869 1272 1273 COORDINATES OF ALL ATOMS ARE (ANGS) 1274 ATOM CHARGE X Y Z 1275 ------------------------------------------------------------ 1276 CARBON 6.0 0.0000000000 0.0000000000 -0.5888372303 1277 CARBON 6.0 0.0000000000 0.0000000000 0.5888372303 1278 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.6638504869 1279 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6638504869 1280 1281 1282 -------------------- 1283 INTERNAL COORDINATES 1284 -------------------- 1285 1286 - - ATOMS - - COORDINATE COORDINATE 1287 NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) 1288 ------------------------------------------------------------------------------ 1289 1 STRETCH 1 2 2.2254820 1.1776745 1290 2 STRETCH 1 3 2.0314805 1.0750133 1291 3 STRETCH 2 4 2.0314805 1.0750133 1292 4 LIN.BEND 1 2 4 3.1415927 180.0000000 1293 5 LIN.BEND 1 2 4 3.1415927 180.0000000 1294 6 LIN.BEND 2 1 3 3.1415927 180.0000000 1295 7 LIN.BEND 2 1 3 3.1415927 180.0000000 1296 1297 INTERNUCLEAR DISTANCES (ANGS.) 1298 ------------------------------ 1299 1300 CARBON CARBON HYDROGEN HYDROGEN 1301 1302 1 CARBON 0.0000000 1.1776745 * 1.0750133 * 2.2526877 * 1303 2 CARBON 1.1776745 * 0.0000000 2.2526877 * 1.0750133 * 1304 3 HYDROGEN 1.0750133 * 2.2526877 * 0.0000000 3.3277010 1305 4 HYDROGEN 2.2526877 * 1.0750133 * 3.3277010 0.0000000 1306 1307 * ... LESS THAN 3.000 1308 1309 ...... END OF ONE-ELECTRON INTEGRALS ...... 1310 1311 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1312 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1313 CPU UTILIZATION: STEP = 0.00%, TOTAL = 109.18% 1314 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 636 1315 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 1316 ...... END OF TWO-ELECTRON INTEGRALS ..... 1317 1318 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1319 WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1320 CPU UTILIZATION: STEP = 0.00%, TOTAL = 104.01% 1321 1322 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1323 ---------------START SECOND ORDER SCF--------------- 1324 1 0 0 -73.604648296 -73.604648296 0.000081772 0.000061778 1325 2 1 0 -73.604648304 -0.000000007 0.000024662 0.000008435 1326 3 2 0 -73.604648304 0.000000000 0.000000634 0.000000991 1327 4 3 0 -73.604648304 0.000000000 0.000000085 0.000000098 1328 1329 ----------------- 1330 DENSITY CONVERGED 1331 ----------------- 1332 TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) 1333 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) 1334 1335 FINAL ENERGY IS -73.6046483041 AFTER 4 ITERATIONS 1336 ...... END OF RHF CALCULATION ...... 1337 1338 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1339 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1340 CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.76% 1341 ..... END OF 1-ELECTRON GRADIENT ...... 1342 1343 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1344 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1345 CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.59% 1346 1347 ...... END OF 2-ELECTRON GRADIENT ...... 1348 1349 CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1350 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1351 CPU UTILIZATION: STEP = 350.51%, TOTAL = 109.24% 1352 1353 NSERCH= 6 ENERGY= -73.6046483 1354 1355 ----------------------- 1356 GRADIENT (HARTREE/BOHR) 1357 ----------------------- 1358 ATOM ZNUC DE/DX DE/DY DE/DZ 1359 -------------------------------------------------------------- 1360 1 CARBON 6.0 0.0000000 0.0000000 0.0001479 1361 2 CARBON 6.0 0.0000000 0.0000000 -0.0001479 1362 3 HYDROGEN 1.0 0.0000000 0.0000000 -0.0000707 1363 4 HYDROGEN 1.0 0.0000000 0.0000000 0.0000707 1364 1365 1366 -------------------- 1367 INTERNAL COORDINATES 1368 -------------------- 1369 1370 - - ATOMS - - COORDINATE GRADIENT 1371 NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) 1372 ------------------------------------------------------------------------------ 1373 1 STRETCH 1 2 1.1776745 -0.0000772 1374 2 STRETCH 1 3 1.0750133 0.0000707 1375 3 STRETCH 2 4 1.0750133 0.0000707 1376 4 LIN.BEND 1 2 4 180.0000000 0.0000000 1377 5 LIN.BEND 1 2 4 180.0000000 0.0000000 1378 6 LIN.BEND 2 1 3 180.0000000 0.0000000 1379 7 LIN.BEND 2 1 3 180.0000000 0.0000000 1380 1381 MAXIMUM GRADIENT = 0.0000772 RMS GRADIENT = 0.0000477 1382 HESSIAN UPDATED USING THE BFGS FORMULA 1383 ACTUAL ENERGY CHANGE WAS -0.0000000998 1384 PREDICTED ENERGY CHANGE WAS -0.0000001394 RATIO= 0.716 1385 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP 1386 NR STEP HAS LENGTH = 0.000193 1387 RADIUS OF STEP TAKEN= 0.00019 CURRENT TRUST RADIUS= 0.05000 1388 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS 1389 THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 1390 1391 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1392 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1393 CPU UTILIZATION: STEP = 0.00%, TOTAL = 108.41% 1394 13951NSERCH= 7 1396 1397 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 1398 ATOM CHARGE X Y Z 1399 ------------------------------------------------------------ 1400 CARBON 6.0 0.0000000000 0.0000000000 0.5888503322 1401 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6637938208 1402 1403 COORDINATES OF ALL ATOMS ARE (ANGS) 1404 ATOM CHARGE X Y Z 1405 ------------------------------------------------------------ 1406 CARBON 6.0 0.0000000000 0.0000000000 -0.5888503322 1407 CARBON 6.0 0.0000000000 0.0000000000 0.5888503322 1408 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.6637938208 1409 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6637938208 1410 1411 1412 -------------------- 1413 INTERNAL COORDINATES 1414 -------------------- 1415 1416 - - ATOMS - - COORDINATE COORDINATE 1417 NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) 1418 ------------------------------------------------------------------------------ 1419 1 STRETCH 1 2 2.2255316 1.1777007 1420 2 STRETCH 1 3 2.0313486 1.0749435 1421 3 STRETCH 2 4 2.0313486 1.0749435 1422 4 LIN.BEND 1 2 4 3.1415927 180.0000000 1423 5 LIN.BEND 1 2 4 3.1415927 180.0000000 1424 6 LIN.BEND 2 1 3 3.1415927 180.0000000 1425 7 LIN.BEND 2 1 3 3.1415927 180.0000000 1426 1427 INTERNUCLEAR DISTANCES (ANGS.) 1428 ------------------------------ 1429 1430 CARBON CARBON HYDROGEN HYDROGEN 1431 1432 1 CARBON 0.0000000 1.1777007 * 1.0749435 * 2.2526442 * 1433 2 CARBON 1.1777007 * 0.0000000 2.2526442 * 1.0749435 * 1434 3 HYDROGEN 1.0749435 * 2.2526442 * 0.0000000 3.3275876 1435 4 HYDROGEN 2.2526442 * 1.0749435 * 3.3275876 0.0000000 1436 1437 * ... LESS THAN 3.000 1438 1439 ...... END OF ONE-ELECTRON INTEGRALS ...... 1440 1441 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1442 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1443 CPU UTILIZATION: STEP = 0.00%, TOTAL = 107.99% 1444 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 636 1445 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 1446 ...... END OF TWO-ELECTRON INTEGRALS ..... 1447 1448 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1449 WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1450 CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.47% 1451 1452 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1453 ---------------START SECOND ORDER SCF--------------- 1454 1 0 0 -73.604648315 -73.604648315 0.000008422 0.000018109 1455 2 1 0 -73.604648315 0.000000000 0.000002077 0.000000942 1456 3 2 0 -73.604648315 0.000000000 0.000000236 0.000000196 1457 1458 ----------------- 1459 DENSITY CONVERGED 1460 ----------------- 1461 TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) 1462 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) 1463 1464 FINAL ENERGY IS -73.6046483151 AFTER 3 ITERATIONS 1465 ...... END OF RHF CALCULATION ...... 1466 1467 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1468 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1469 CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.77% 1470 ..... END OF 1-ELECTRON GRADIENT ...... 1471 1472 CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1473 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1474 CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.70% 1475 1476 ...... END OF 2-ELECTRON GRADIENT ...... 1477 1478 CPU TIME: STEP = 0.02 , TOTAL = 0.2 SECONDS ( 0.0 MIN) 1479 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1480 CPU UTILIZATION: STEP = 348.87%, TOTAL = 107.37% 1481 1482 NSERCH= 7 ENERGY= -73.6046483 1483 1484 ----------------------- 1485 GRADIENT (HARTREE/BOHR) 1486 ----------------------- 1487 ATOM ZNUC DE/DX DE/DY DE/DZ 1488 -------------------------------------------------------------- 1489 1 CARBON 6.0 0.0000000 0.0000000 -0.0000075 1490 2 CARBON 6.0 0.0000000 0.0000000 0.0000075 1491 3 HYDROGEN 1.0 0.0000000 0.0000000 0.0000002 1492 4 HYDROGEN 1.0 0.0000000 0.0000000 -0.0000002 1493 1494 1495 -------------------- 1496 INTERNAL COORDINATES 1497 -------------------- 1498 1499 - - ATOMS - - COORDINATE GRADIENT 1500 NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) 1501 ------------------------------------------------------------------------------ 1502 1 STRETCH 1 2 1.1777007 0.0000073 1503 2 STRETCH 1 3 1.0749435 -0.0000002 1504 3 STRETCH 2 4 1.0749435 -0.0000002 1505 4 LIN.BEND 1 2 4 180.0000000 0.0000000 1506 5 LIN.BEND 1 2 4 180.0000000 0.0000000 1507 6 LIN.BEND 2 1 3 180.0000000 0.0000000 1508 7 LIN.BEND 2 1 3 180.0000000 0.0000000 1509 1510 MAXIMUM GRADIENT = 0.0000073 RMS GRADIENT = 0.0000028 15111 ***** EQUILIBRIUM GEOMETRY LOCATED ***** 1512 1513 Acetylene geometry optimization in internal coordinates 1514 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 1515 ATOM CHARGE X Y Z 1516 ------------------------------------------------------------ 1517 CARBON 6.0 0.0000000000 0.0000000000 0.5888503322 1518 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6637938208 1519 1520 COORDINATES OF ALL ATOMS ARE (ANGS) 1521 ATOM CHARGE X Y Z 1522 ------------------------------------------------------------ 1523 CARBON 6.0 0.0000000000 0.0000000000 -0.5888503322 1524 CARBON 6.0 0.0000000000 0.0000000000 0.5888503322 1525 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.6637938208 1526 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6637938208 1527 1528 1529 -------------------- 1530 INTERNAL COORDINATES 1531 -------------------- 1532 1533 - - ATOMS - - COORDINATE COORDINATE 1534 NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) 1535 ------------------------------------------------------------------------------ 1536 1 STRETCH 1 2 2.2255316 1.1777007 1537 2 STRETCH 1 3 2.0313486 1.0749435 1538 3 STRETCH 2 4 2.0313486 1.0749435 1539 4 LIN.BEND 1 2 4 3.1415927 180.0000000 1540 5 LIN.BEND 1 2 4 3.1415927 180.0000000 1541 6 LIN.BEND 2 1 3 3.1415927 180.0000000 1542 7 LIN.BEND 2 1 3 3.1415927 180.0000000 1543 1544 INTERNUCLEAR DISTANCES (ANGS.) 1545 ------------------------------ 1546 1547 CARBON CARBON HYDROGEN HYDROGEN 1548 1549 1 CARBON 0.0000000 1.1777007 * 1.0749435 * 2.2526442 * 1550 2 CARBON 1.1777007 * 0.0000000 2.2526442 * 1.0749435 * 1551 3 HYDROGEN 1.0749435 * 2.2526442 * 0.0000000 3.3275876 1552 4 HYDROGEN 2.2526442 * 1.0749435 * 3.3275876 0.0000000 1553 1554 * ... LESS THAN 3.000 1555 1556 1557 NUCLEAR ENERGY = 25.0613094487 1558 ELECTRONIC ENERGY = -98.6659577638 1559 TOTAL ENERGY = -73.6046483151 1560 1561 ------------------ 1562 MOLECULAR ORBITALS 1563 ------------------ 1564 1565 1 2 3 4 5 1566 -10.6116 -10.6091 -0.9304 -0.6757 -0.5880 1567 A1G A2U A1G A2U A1G 1568 1 C 1 S 0.695522 0.694586 -0.220393 -0.134164 -0.000042 1569 2 C 1 S 0.034586 0.066095 0.483769 0.324041 -0.065440 1570 3 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 1571 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 1572 5 C 1 Z -0.002464 0.013467 0.171676 -0.258635 0.440249 1573 6 C 2 S 0.695522 -0.694586 -0.220393 0.134164 -0.000042 1574 7 C 2 S 0.034586 -0.066095 0.483769 -0.324041 -0.065440 1575 8 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 1576 9 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 1577 10 C 2 Z 0.002464 0.013467 -0.171676 -0.258635 -0.440249 1578 11 H 3 S -0.009030 -0.010675 0.129637 0.356497 -0.354979 1579 12 H 4 S -0.009030 0.010675 0.129637 -0.356497 -0.354979 1580 1581 6 7 8 9 10 1582 -0.3377 -0.3377 0.4484 0.4484 0.5674 1583 EU EU EG EG A2U 1584 1 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.220768 1585 2 C 1 S 0.000000 0.000000 0.000000 0.000000 1.156159 1586 3 C 1 X 0.616462 0.000000 0.854796 0.000000 0.000000 1587 4 C 1 Y 0.000000 0.616462 0.000000 0.854796 0.000000 1588 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.026792 1589 6 C 2 S 0.000000 0.000000 0.000000 0.000000 0.220768 1590 7 C 2 S 0.000000 0.000000 0.000000 0.000000 -1.156159 1591 8 C 2 X 0.616462 0.000000 -0.854796 0.000000 0.000000 1592 9 C 2 Y 0.000000 0.616462 0.000000 -0.854796 0.000000 1593 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.026792 1594 11 H 3 S 0.000000 0.000000 0.000000 0.000000 -0.788762 1595 12 H 4 S 0.000000 0.000000 0.000000 0.000000 0.788762 1596 1597 11 12 1598 0.7503 1.6599 1599 A1G A2U 1600 1 C 1 S 0.113967 -0.126627 1601 2 C 1 S -0.682166 1.146495 1602 3 C 1 X 0.000000 0.000000 1603 4 C 1 Y 0.000000 0.000000 1604 5 C 1 Z 0.659269 1.491827 1605 6 C 2 S 0.113967 0.126627 1606 7 C 2 S -0.682166 -1.146495 1607 8 C 2 X 0.000000 0.000000 1608 9 C 2 Y 0.000000 0.000000 1609 10 C 2 Z -0.659269 1.491827 1610 11 H 3 S 0.906345 0.476361 1611 12 H 4 S 0.906345 -0.476361 1612 1613 1614 ------------------------------ 1615 properties for the RHF density 1616 ------------------------------ 1617 1618 ----------------- 1619 ENERGY COMPONENTS 1620 ----------------- 1621 1622 WAVEFUNCTION NORMALIZATION = 1.0000000000 1623 1624 ONE ELECTRON ENERGY = -149.1514355874 1625 TWO ELECTRON ENERGY = 50.4854778235 1626 NUCLEAR REPULSION ENERGY = 25.0613094487 1627 ------------------ 1628 TOTAL ENERGY = -73.6046483151 1629 1630 ELECTRON-ELECTRON POTENTIAL ENERGY = 50.4854778235 1631 NUCLEUS-ELECTRON POTENTIAL ENERGY = -221.6237407379 1632 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 25.0613094487 1633 ------------------ 1634 TOTAL POTENTIAL ENERGY = -146.0769534657 1635 TOTAL KINETIC ENERGY = 72.4723051505 1636 VIRIAL RATIO (V/T) = 2.0156244949 1637 1638 ...... PI ENERGY ANALYSIS ...... 1639 1640 ENERGY ANALYSIS: 1641 FOCK ENERGY= -48.1804800578 1642 BARE H ENERGY= -149.1514355874 1643 ELECTRONIC ENERGY = -98.6659578226 1644 KINETIC ENERGY= 72.4723051505 1645 N-N REPULSION= 25.0613094487 1646 TOTAL ENERGY= -73.6046483738 1647 SIGMA PART(1+2)= -84.4762118307 1648 (K,V1,2)= 67.6284747354 -189.7511460671 37.6464595011 1649 PI PART(1+2)= -14.1897459919 1650 (K,V1,2)= 4.8438304152 -31.8725946708 12.8390182637 1651 SIGMA SKELETON, ERROR= -59.4149023820 0.0000000000 1652 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1653 ...... END OF PI ENERGY ANALYSIS ...... 1654 1655 --------------------------------------- 1656 MULLIKEN AND LOWDIN POPULATION ANALYSES 1657 --------------------------------------- 1658 1659 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1660 1661 1 2 3 4 5 1662 1663 2.000000 2.000000 2.000000 2.000000 2.000000 1664 1665 1 1.001014 1.001094 0.915506 0.547299 0.604449 1666 2 1.001014 1.001094 0.915506 0.547299 0.604449 1667 3 -0.001014 -0.001094 0.084494 0.452701 0.395551 1668 4 -0.001014 -0.001094 0.084494 0.452701 0.395551 1669 1670 6 7 1671 1672 2.000000 2.000000 1673 1674 1 1.000000 1.000000 1675 2 1.000000 1.000000 1676 3 0.000000 0.000000 1677 4 0.000000 0.000000 1678 1679 ----- POPULATIONS IN EACH AO ----- 1680 MULLIKEN LOWDIN 1681 1 C 1 S 1.98383 1.97896 1682 2 C 1 S 1.09313 1.02552 1683 3 C 1 X 1.00000 1.00000 1684 4 C 1 Y 1.00000 1.00000 1685 5 C 1 Z 0.99240 1.03833 1686 6 C 2 S 1.98383 1.97896 1687 7 C 2 S 1.09313 1.02552 1688 8 C 2 X 1.00000 1.00000 1689 9 C 2 Y 1.00000 1.00000 1690 10 C 2 Z 0.99240 1.03833 1691 11 H 3 S 0.93064 0.95719 1692 12 H 4 S 0.93064 0.95719 1693 1694 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 1695 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1696 1697 1 2 3 4 1698 1699 1 4.7775980 1700 2 0.9014781 4.7775980 1701 3 0.4025468 -0.0122602 0.5402023 1702 4 -0.0122602 0.4025468 0.0001485 0.5402023 1703 1704 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 1705 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1706 1 CARBON 6.069363 -0.069363 6.042811 -0.042811 1707 2 CARBON 6.069363 -0.069363 6.042811 -0.042811 1708 3 HYDROGEN 0.930637 0.069363 0.957189 0.042811 1709 4 HYDROGEN 0.930637 0.069363 0.957189 0.042811 1710 1711 ------------------------------- 1712 BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 1713 ------------------------------- 1714 1715 BOND BOND BOND 1716 ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1717 1 2 1.178 2.997 1 3 1.075 0.993 2 4 1.075 0.993 1718 1719 TOTAL BONDED FREE 1720 ATOM VALENCE VALENCE VALENCE 1721 1 CARBON 3.992 3.992 0.000 1722 2 CARBON 3.992 3.992 0.000 1723 3 HYDROGEN 0.995 0.995 0.000 1724 4 HYDROGEN 0.995 0.995 0.000 1725 1726 --------------------- 1727 ELECTROSTATIC MOMENTS 1728 --------------------- 1729 1730 POINT 1 X Y Z (BOHR) CHARGE 1731 0.000000 0.000000 0.000000 0.00 (A.U.) 1732 DX DY DZ /D/ (DEBYE) 1733 0.000000 0.000000 0.000000 0.000000 1734 ...... END OF PROPERTY EVALUATION ...... 1735 1736 CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) 1737 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1738 CPU UTILIZATION: STEP = 0.00%, TOTAL = 106.01% 1739 ......END OF NBO ANALYSIS...... 1740 1741 CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) 1742 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1743 CPU UTILIZATION: STEP = 0.00%, TOTAL = 105.37% 1744 $VIB 1745 IVIB= 0 IATOM= 0 ICOORD= 0 E= -73.6046483151 1746 -8.020944297E-50 1.657114120E-49-7.508778270E-06-8.020944297E-50 1.657114120E-49 1747 7.508778270E-06-1.095505175E-50-3.634960006E-49 1.962522075E-07-1.095505175E-50 1748 -3.634960006E-49-1.962522075E-07 1749 -2.762709391E-34 2.762709391E-34 6.772625127E-15 1750 ......END OF GEOMETRY SEARCH...... 1751 1752 CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) 1753 WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) 1754 CPU UTILIZATION: STEP = 0.00%, TOTAL = 105.12% 1755 1756 I/O STATISTICS: 1757 DATA READ TOTAL = 3.126 MB, DATA WRITTEN TOTAL = 1.042 MB 1758 1759 197292 WORDS OF DYNAMIC MEMORY USED 1760 EXECUTION OF GAMESS TERMINATED NORMALLY 20:41:25 LT 27-AUG-2007 1761