1 ****************************************************** 2 * GAMESS VERSION = 1 MAY 2012 (R2) * 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 ****************** IBM (AIX) VERSION ***************** 10 11 SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY 12 AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT 13 CONTRIBUTIONS TO THE CODE: 14 IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, 15 ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, 16 BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, 17 ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, 18 MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, 19 NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, 20 SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, 21 JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, 22 TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV 23 24 ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: 25 IOWA STATE UNIVERSITY: 26 JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG 27 UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, 28 TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, 29 KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI 30 UNIVERSITY OF AARHUS: FRANK JENSEN 31 UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI 32 NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER 33 UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI 34 UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH 35 UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI 36 UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN 37 MIE UNIVERSITY: HIROAKI UMEDA 38 MICHIGAN STATE UNIVERSITY: 39 KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH 40 UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI 41 FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: 42 OLIVIER QUINET, BENOIT CHAMPAGNE 43 UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN 44 INSTITUTE FOR MOLECULAR SCIENCE: 45 KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE 46 UNIVERSITY OF NOTRE DAME: DAN CHIPMAN 47 KYUSHU UNIVERSITY: 48 HARUYUKI NAKANO, 49 FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, 50 HIROTOSHI MORI AND EISAKU MIYOSHI 51 PENNSYLVANIA STATE UNIVERSITY: 52 TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, 53 SHARON HAMMES-SCHIFFER 54 WASEDA UNIVERSITY: 55 MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, 56 TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI 57 UNIVERSITY OF NEBRASKA: 58 PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI 59 UNIVERSITY OF ZURICH: 60 ROBERTO PEVERATI, KIM BALDRIDGE 61 N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: 62 MARIA BARYSZ 63 64 EXECUTION OF GAMESS BEGUN Tue Jul 15 23:51:43 2014 65 66 ECHO OF THE FIRST FEW INPUT CARDS - 67 INPUT CARD> $CONTRL SCFTYP=ROHF DFTTYP=PBE0 RUNTYP=ENERGY MULT=1 68 INPUT CARD> ISPHER=1 EXETYP=RUN COORD=UNIQUE MAXIT=200 ECP=READ $END 69 INPUT CARD> $SYSTEM MEMORY=150000000 $END 70 INPUT CARD> $GUESS GUESS=HUCKEL $END 71 INPUT CARD> $SCF DIRSCF=.TRUE. $END 72 INPUT CARD> $ECP 73 INPUT CARD>O-QMC GEN 2 1 74 INPUT CARD> 3 75 INPUT CARD> 6.00000000 1 9.29793903 76 INPUT CARD> 55.78763416 3 8.86492204 77 INPUT CARD> -38.81978498 2 8.62925665 78 INPUT CARD> 1 79 INPUT CARD> 38.41914135 2 8.71924452 80 INPUT CARD>H-QMC GEN 0 0 81 INPUT CARD>3 82 INPUT CARD>1.000000000000 1 25.000000000000 83 INPUT CARD>25.000000000000 3 10.821821902641 84 INPUT CARD>-8.228005709676 2 9.368618758833 85 INPUT CARD>H-QMC 86 INPUT CARD> $END 87 INPUT CARD> $DATA 88 INPUT CARD>H2O 89 INPUT CARD>CNV 2 90 INPUT CARD> 91 INPUT CARD>O 8.0 0.0000000000 0.0000000000 0.0000000000 92 INPUT CARD> S 9 93 INPUT CARD> 1 0.1253460000 0.05574100 94 INPUT CARD> 2 0.2680220000 0.30484800 95 INPUT CARD> 3 0.5730980000 0.45375200 96 INPUT CARD> 4 1.2254290000 0.29592600 97 INPUT CARD> 5 2.6202770000 0.01956700 98 INPUT CARD> 6 5.6028180000 -0.12862700 99 INPUT CARD> 7 11.9802450000 0.01202400 100 INPUT CARD> 8 25.6168010000 0.00040700 101 INPUT CARD> 9 54.7752160000 -0.00007600 102 INPUT CARD> S 1 103 INPUT CARD> 1 1.6866330000 1.00000000 104 INPUT CARD> S 1 105 INPUT CARD> 1 0.2379970000 1.00000000 106 INPUT CARD> P 9 107 INPUT CARD> 1 0.0835980000 0.04495800 108 INPUT CARD> 2 0.1670170000 0.15017500 109 INPUT CARD> 3 0.3336730000 0.25599900 110 INPUT CARD> 4 0.6666270000 0.28187900 111 INPUT CARD> 5 1.3318160000 0.24283500 112 INPUT CARD> 6 2.6607610000 0.16113400 113 INPUT CARD> 7 5.3157850000 0.08230800 114 INPUT CARD> 8 10.6201080000 0.03989900 115 INPUT CARD> 9 21.2173180000 0.00467900 116 INPUT CARD> P 1 117 150000000 WORDS OF MEMORY AVAILABLE 118 119 120 RUN TITLE 121 --------- 122 H2O 123 124 THE POINT GROUP OF THE MOLECULE IS CNV 125 THE ORDER OF THE PRINCIPAL AXIS IS 2 126 *** WARNING! ATOM 2 SHELL 10 TYPE S HAS NORMALIZATION 4.42655533 127 128 ATOM ATOMIC COORDINATES (BOHR) 129 CHARGE X Y Z 130 O 8.0 .0000000000 .0000000000 .0000000000 131 H 1.0 .0000000000 -1.4308249289 1.1078707576 132 H 1.0 .0000000000 1.4308249289 1.1078707576 133 134 INTERNUCLEAR DISTANCES (ANGS.) 135 ------------------------------ 136 137 1 O 2 H 3 H 138 139 1 O .0000000 .9575970 * .9575970 * 140 2 H .9575970 * .0000000 1.5143200 * 141 3 H .9575970 * 1.5143200 * .0000000 142 143 * ... LESS THAN 3.000 144 145 146 ATOMIC BASIS SET 147 ---------------- 148 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED 149 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY 150 151 SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) 152 153 O 154 155 1 S 1 .1253460 .055740958894 156 1 S 2 .2680220 .304847775189 157 1 S 3 .5730980 .453751665379 158 1 S 4 1.2254290 .295925781768 159 1 S 5 2.6202770 .019566985570 160 1 S 6 5.6028180 -.128626905144 161 1 S 7 11.9802450 .012023991133 162 1 S 8 25.6168010 .000406999700 163 1 S 9 54.7752160 -.000075999944 164 165 2 S 10 1.6866330 1.000000000000 166 167 3 S 11 .2379970 1.000000000000 168 169 4 P 12 .0835980 .044957980603 170 4 P 13 .1670170 .150174935208 171 4 P 14 .3336730 .255998889550 172 4 P 15 .6666270 .281878878385 173 4 P 16 1.3318160 .242834895230 174 4 P 17 2.6607610 .161133930479 175 4 P 18 5.3157850 .082307964489 176 4 P 19 10.6201080 .039898982786 177 4 P 20 21.2173180 .004678997981 178 179 5 P 21 .1846960 1.000000000000 180 181 6 P 22 .6006210 1.000000000000 182 183 7 D 23 .6693400 1.000000000000 184 185 8 D 24 2.4042780 1.000000000000 186 187 9 F 25 1.4231040 1.000000000000 188 189 H 190 191 16 S 26 8.7008878 .062718224627 192 16 S 27 1.9555205 .261958542347 193 16 S 28 .5590436 .757010458132 194 195 17 S 29 .1649254 1.000000000000 196 197 18 S 30 .0320625 1.000000000000 198 199 19 P 31 .7900744 1.000000000000 200 201 20 P 32 .1523514 1.000000000000 202 203 21 D 33 .8838179 1.000000000000 204 205 TOTAL NUMBER OF BASIS SET SHELLS = 21 206 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 64 207 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. 208 THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. 209 NUMBER OF ELECTRONS = 10 210 CHARGE OF MOLECULE = 0 211 SPIN MULTIPLICITY = 1 212 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 213 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 214 TOTAL NUMBER OF ATOMS = 3 215 THE NUCLEAR REPULSION ENERGY IS 9.1912014082 216 NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS, 217 OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW 218 AFTER REMOVAL OF THE CORE CHARGES. 219 220 LEBEDEV GRID-BASED DFT OPTIONS 221 ------------------------------ 222 DFTTYP=PBE0 223 NRAD = 96 NLEB = 302 224 NRAD0 = 24 NLEB0 = 110 225 SWOFF = 5.00E-03 (PURE SCF -> DFT) 226 SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) 227 THRESH= 0.00E+00 GTHRE= 1.00E+00 228 229 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F 230 231 $CONTRL OPTIONS 232 --------------- 233 SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN 234 MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE 235 DFTTYP=PBE0 TDDFT =NONE 236 MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE 237 PP =READ RELWFN=NONE LOCAL =NONE NUMGRD= F 238 ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS 239 PLTORB= F MOLPLT= F AIMPAC= F FRIEND= 240 NPRINT= 7 IREST = 0 GEOM =INPUT 241 NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 242 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 243 244 $SYSTEM OPTIONS 245 --------------- 246 REPLICATED MEMORY= 150000000 WORDS (ON EVERY NODE). 247 DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, 248 MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. 249 TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 150000000 WORDS. 250 TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. 251 PARALL= F BALTYP= SLB KDIAG= 0 COREFL= F 252 MXSEQ2= 300 MXSEQ3= 150 253 254 -------------- 255 ECP POTENTIALS 256 -------------- 257 258 PARAMETERS FOR "O-QMC " ON ATOM 1 WITH ZCORE 2 AND LMAX 1 ARE 259 FOR L= 1 COEFF N ZETA 260 1 6.00000 1 9.29794 261 2 55.78763 3 8.86492 262 3 -38.81978 2 8.62926 263 FOR L= 0 COEFF N ZETA 264 1 38.41914 2 8.71924 265 266 PARAMETERS FOR "H-QMC " ON ATOM 2 WITH ZCORE 0 AND LMAX 0 ARE 267 FOR L= 0 COEFF N ZETA 268 1 1.00000 1 25.00000 269 2 25.00000 3 10.82182 270 3 -8.22801 2 9.36862 271 272 PARAMETERS FOR "H-QMC " ON ATOM 3 ARE THE SAME AS ATOM 2 273 274 THE ECP RUN REMOVES 2 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. 275 NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 8 276 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 4 277 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 4 278 THE ADJUSTED NUCLEAR REPULSION ENERGY= 6.9807632466 279 ECP ANGULAR INTS......... .02 SECONDS 280 281 ---------------- 282 PROPERTIES INPUT 283 ---------------- 284 285 MOMENTS FIELD POTENTIAL DENSITY 286 IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 287 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI 288 OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH 289 IEMINT= 0 IEFINT= 0 IEDINT= 0 290 MORB = 0 291 EXTRAPOLATION IN EFFECT 292 DIIS IN EFFECT 293 ORBITAL PRINTING OPTION: NPREO= 1 64 2 1 294 295 ------------------------------- 296 INTEGRAL TRANSFORMATION OPTIONS 297 ------------------------------- 298 NWORD = 0 299 CUTOFF = 1.0E-09 MPTRAN = 0 300 DIRTRF = T AOINTS =DUP 301 302 ---------------------- 303 INTEGRAL INPUT OPTIONS 304 ---------------------- 305 NOPK = 1 NORDER= 0 SCHWRZ= T 306 307 ------------------------------------------ 308 THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 309 ------------------------------------------ 310 311 -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- 312 AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS 313 SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 57 314 315 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE 316 A1 = 22 A2 = 7 B1 = 11 B2 = 17 317 318 ..... DONE SETTING UP THE RUN ..... 319 STEP CPU TIME = .32 TOTAL CPU TIME = .4 ( .0 MIN) 320 TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% 321 322 ******************** 323 1 ELECTRON INTEGRALS 324 ******************** 325 TIME TO DO ORDINARY INTEGRALS= .02 326 TIME TO DO ECP INTEGRALS= .03 327 ...... END OF ONE-ELECTRON INTEGRALS ...... 328 STEP CPU TIME = .07 TOTAL CPU TIME = .4 ( .0 MIN) 329 TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% 330 331 ------------- 332 GUESS OPTIONS 333 ------------- 334 GUESS =HUCKEL NORB = 0 NORDER= 0 335 MIX = F PRTMO = F PUNMO = F 336 TOLZ = 1.0E-08 TOLE = 1.0E-05 337 SYMDEN= F PURIFY= F 338 339 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. 340 HUCKEL GUESS REQUIRES 32095 WORDS. 341 342 STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX 343 NUMBER OF CARTESIAN ATOMIC ORBITALS= 64 344 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 7 345 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 346 TOTAL NUMBER OF MOS IN VARIATION SPACE= 57 347 348 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 349 4 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 350 1=?A1 2=?B2 3=?A1 4=B1 5=B2 6=A1 7=A1 351 8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 352 353 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 354 4 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 355 1=?A1 2=?B2 3=?A1 4=B1 5=B2 6=A1 7=A1 356 8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 357 ...... END OF INITIAL ORBITAL SELECTION ...... 358 STEP CPU TIME = .14 TOTAL CPU TIME = .6 ( .0 MIN) 359 TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 58.00% 360 361 ---------------------- 362 AO INTEGRAL TECHNOLOGY 363 ---------------------- 364 S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY 365 KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). 366 S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY 367 KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). 368 S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, 369 ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED 370 SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). 371 S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY 372 MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). 373 374 -------------------- 375 2 ELECTRON INTEGRALS 376 -------------------- 377 378 DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. 379 DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. 380 ...... END OF TWO-ELECTRON INTEGRALS ..... 381 STEP CPU TIME = .16 TOTAL CPU TIME = .7 ( .0 MIN) 382 TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 74.00% 383 384 --------------------------- 385 RO-PBE0 SCF CALCULATION 386 --------------------------- 387 388 NUCLEAR ENERGY = 6.9807632466 389 MAXIT =200 NPUNCH= 2 MULT= 1 390 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T SOSCF=F 391 DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 392 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) 393 HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) 394 ROHF CANONICALIZATION PARAMETERS 395 C-C O-O V-V 396 ALPHA -.5000 .5000 1.5000 397 BETA 1.5000 .5000 -.5000 398 MEMORY REQUIRED FOR UHF/ROHF ITERS= 251130 WORDS. 399 400 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T 401 SCHWARZ INEQUALITY OVERHEAD: 2080 INTEGRALS, T= .03 402 403 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 404 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 405 406 EXCHANGE FUNCTIONAL =PBE&HFX 407 CORRELATION FUNCTIONAL=PBE 408 DFT THRESHOLD =.460E-07 409 GRID CHANGE THRESHOLD =.300E-03 410 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: 411 SMALLEST GAUSSIAN PRIMITIVE EXPONENT= .0320625100 OF TYPE -S- 412 ON ATOM NUMBER 2 HAS RADIAL NORMALIZATION= 1.000000 413 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 54.7752160000 OF TYPE -S- 414 ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 415 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. 416 417 NONZERO BLOCKS 418 ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 419 * * * INITIATING DIIS PROCEDURE * * * 420 1 0 -16.7245426886 -16.7245426886 .616030506 .393944404 531281 0 421 2 1 -16.9450385523 -.2204958637 .115200868 .068041036 531281 0 422 3 2 -16.9585533659 -.0135148135 .046931110 .024747823 531281 0 423 4 3 -16.9599659857 -.0014126198 .017013644 .005890743 531281 0 424 5 4 -16.9600423561 -.0000763704 .007959705 .003040477 531281 0 425 6 5 -16.9600579547 -.0000155986 .001536800 .000435283 531281 0 426 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. 427 * * * INITIATING DIIS PROCEDURE * * * 428 7 6 -17.2534550830 -.2933971283 .094861499 .057663757 531281 0 429 8 7 -17.2565985301 -.0031434471 .019934989 .005754102 531281 0 430 9 8 -17.2566011063 -.0000025762 .009111032 .004425946 531281 0 431 10 9 -17.2566378394 -.0000367331 .002008408 .001192321 531281 0 432 11 10 -17.2566410317 -.0000031923 .000142893 .000096723 531281 0 433 DFT CODE IS SWITCHING BACK TO THE FINE GRID 434 * * * INITIATING DIIS PROCEDURE * * * 435 12 11 -17.2570906585 -.0004496269 .001994271 .001435841 531281 0 436 13 12 -17.2570920001 -.0000013415 .000372738 .000110199 531281 0 437 14 13 -17.2570919995 .0000000006 .000208990 .000105075 531281 0 438 15 14 -17.2570920223 -.0000000228 .000042887 .000025962 531281 0 439 16 15 -17.2570920237 -.0000000014 .000003122 .000001554 531281 0 440 17 16 -17.2570920237 .0000000000 .000000214 .000000099 530971 14 441 442 ----------------- 443 DENSITY CONVERGED 444 ----------------- 445 TIME TO FORM FOCK OPERATORS= 44.6 SECONDS ( 2.6 SEC/ITER) 446 FOCK TIME ON FIRST ITERATION= .8, LAST ITERATION= 5.6 447 TIME TO SOLVE SCF EQUATIONS= .7 SECONDS ( .0 SEC/ITER) 448 449 FINAL RO-PBE0 ENERGY IS -17.2570920237 AFTER 17 ITERATIONS 450 DFT EXCHANGE + CORRELATION ENERGY = -3.2582669152 451 TOTAL ELECTRON NUMBER = 8.0000002832 452 453 -------------------- 454 SPIN SZ = .000 455 S-SQUARED = .000 456 -------------------- 457 458 ------------ 459 EIGENVECTORS 460 ------------ 461 462 1 2 3 4 5 463 -1.0326 -.5512 -.4081 -.3341 -.0080 464 A1 B2 A1 B1 A1 465 1 O 1 S .840343 .000000 -.351072 .000000 -.261327 466 2 O 1 S -.009408 .000000 -.003511 .000000 -.010365 467 3 O 1 S -.115027 .000000 -.078456 .000000 .075299 468 4 O 1 X .000000 .000000 .000000 .953042 .000000 469 5 O 1 Y .000000 .777686 .000000 .000000 .000000 470 6 O 1 Z .178893 .000000 .834635 .000000 -.201852 471 7 O 1 X .000000 .000000 .000000 -.003250 .000000 472 8 O 1 Y .000000 -.119306 .000000 .000000 .000000 473 9 O 1 Z -.051809 .000000 -.021545 .000000 .048861 474 10 O 1 X .000000 .000000 .000000 -.018369 .000000 475 11 O 1 Y .000000 -.062138 .000000 .000000 .000000 476 12 O 1 Z -.030612 .000000 -.029603 .000000 .007642 477 13 O 1 XX -.000525 .000000 -.011192 .000000 -.008237 478 14 O 1 YY .000858 .000000 -.005246 .000000 .009768 479 15 O 1 ZZ -.000334 .000000 .016438 .000000 -.001530 480 16 O 1 XY .000000 .000000 .000000 .000000 .000000 481 17 O 1 XZ .000000 .000000 .000000 .017135 .000000 482 18 O 1 YZ .000000 .009688 .000000 .000000 .000000 483 19 O 1 XX -.004183 .000000 -.004425 .000000 .000195 484 20 O 1 YY .002521 .000000 -.001101 .000000 .001037 485 21 O 1 ZZ .001663 .000000 .005525 .000000 -.001232 486 22 O 1 XY .000000 .000000 .000000 .000000 .000000 487 23 O 1 XZ .000000 .000000 .000000 .005250 .000000 488 24 O 1 YZ .000000 .010858 .000000 .000000 .000000 489 25 O 1 XXX .000000 .000000 .000000 -.003232 .000000 490 26 O 1 YYY .000000 .001832 .000000 .000000 .000000 491 27 O 1 ZZZ -.001123 .000000 -.000542 .000000 -.000549 492 28 O 1 XXY .000000 -.003683 .000000 .000000 .000000 493 29 O 1 XXZ -.001333 .000000 -.003266 .000000 -.000462 494 30 O 1 YYX .000000 .000000 .000000 .002973 .000000 495 31 O 1 YYZ .002840 .000000 .003994 .000000 .001199 496 32 O 1 ZZX .000000 .000000 .000000 .001364 .000000 497 33 O 1 ZZY .000000 .001225 .000000 .000000 .000000 498 34 O 1 XYZ .000000 .000000 .000000 .000000 .000000 499 35 H 2 S .163723 -.264700 .151709 .000000 .032366 500 36 H 2 S .048573 -.177231 .055744 .000000 -.012984 501 37 H 2 S -.000859 .006417 -.005564 .000000 .509176 502 38 H 2 X .000000 .000000 .000000 .026934 .000000 503 39 H 2 Y .029388 -.020949 .018547 .000000 -.027997 504 40 H 2 Z -.016568 .029662 .011197 .000000 .015157 505 41 H 2 X .000000 .000000 .000000 .044618 .000000 506 42 H 2 Y .013415 -.021488 -.002275 .000000 -.095481 507 43 H 2 Z -.008494 .013652 .033919 .000000 .087355 508 44 H 2 XX -.004156 .005071 -.001634 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56 H 3 X .000000 .000000 1269 57 H 3 Y .203900 -.281317 1270 58 H 3 Z .314247 -.115866 1271 59 H 3 XX -.142077 .269046 1272 60 H 3 YY -.041144 -.187477 1273 61 H 3 ZZ .183220 -.081569 1274 62 H 3 XY .000000 .000000 1275 63 H 3 XZ .000000 .000000 1276 64 H 3 YZ .134196 -.438285 1277 ...... END OF ROHF CALCULATION ...... 1278 STEP CPU TIME = 45.89 TOTAL CPU TIME = 46.6 ( .8 MIN) 1279 TOTAL WALL CLOCK TIME= 47.0 SECONDS, CPU UTILIZATION IS 99.21% 1280 1281 --------------------------------------------------------------------- 1282 PROPERTIES FOR THE PBE0 DFT FUNCTIONAL (ROHF TYPE) DENSITY MATRIX 1283 --------------------------------------------------------------------- 1284 1285 ----------------- 1286 ENERGY COMPONENTS 1287 ----------------- 1288 1289 WAVEFUNCTION NORMALIZATION = 1.0000000000 1290 1291 ONE ELECTRON ENERGY = -41.5334798864 1292 TWO ELECTRON ENERGY = 17.2956246161 1293 NUCLEAR REPULSION ENERGY = 6.9807632466 1294 ------------------ 1295 TOTAL ENERGY = -17.2570920237 1296 1297 ELECTRON-ELECTRON POTENTIAL ENERGY = 17.2956246161 1298 NUCLEUS-ELECTRON POTENTIAL ENERGY = -54.9922526671 1299 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.9807632466 1300 ------------------ 1301 TOTAL POTENTIAL ENERGY = -30.7158648044 1302 TOTAL KINETIC ENERGY = 13.4587727807 1303 VIRIAL RATIO (V/T) = 2.2822188401 1304 1305 --------------------------------------- 1306 MULLIKEN AND LOWDIN POPULATION ANALYSES 1307 --------------------------------------- 1308 1309 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1310 1311 1 2 3 4 1312 1313 2.000000 2.000000 2.000000 2.000000 1314 1315 1 1.438032 1.185264 1.715232 1.861116 1316 2 .280984 .407368 .142384 .069442 1317 3 .280984 .407368 .142384 .069442 1318 1319 MULLIKEN SPHERICAL HARMONIC POPULATIONS 1320 ATOM S P D F G H I TOTAL 1321 1 O .80 2.29 .01 .00 .00 .00 .00 3.10 1322 2 H .37 .08 .01 .00 .00 .00 .00 .45 1323 3 H .37 .08 .01 .00 .00 .00 .00 .45 1324 1325 MULLIKEN SPHERICAL HARMONIC POPULATIONS 1326 ATOM S P D F G H I TOTAL 1327 1 O .80 2.29 .01 .00 .00 .00 .00 3.10 1328 2 H .37 .08 .01 .00 .00 .00 .00 .45 1329 3 H .37 .08 .01 .00 .00 .00 .00 .45 1330 1331 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) 1332 ATOM MULL.POP. LOW.POP. 1333 1 O .000000 .000000 1334 2 H .000000 .000000 1335 3 H .000000 .000000 1336 1337 ----- POPULATIONS IN EACH AO ----- 1338 MULLIKEN LOWDIN 1339 1 O 1 S 1.79685 .29988 1340 2 O 1 S -.01148 .16697 1341 3 O 1 S -.17550 .19366 1342 4 O 1 X 1.89798 .87906 1343 5 O 1 Y 1.47280 .62247 1344 6 O 1 Z 1.65896 .74529 1345 7 O 1 X -.00487 .17043 1346 8 O 1 Y -.18175 .13994 1347 9 O 1 Z -.05214 .16980 1348 10 O 1 X -.03406 .31488 1349 11 O 1 Y -.11213 .27098 1350 12 O 1 Z -.06708 .30312 1351 13 O 1 XX .00187 .10428 1352 14 O 1 YY .00059 .11884 1353 15 O 1 ZZ .00000 .11201 1354 16 O 1 XY .00172 .00000 1355 17 O 1 XZ .00437 .00027 1356 18 O 1 YZ .00000 .03135 1357 19 O 1 XX .00029 .11617 1358 20 O 1 YY .00030 .11423 1359 21 O 1 ZZ .00000 .11288 1360 22 O 1 XY .00024 .00000 1361 23 O 1 XZ .00165 .00012 1362 24 O 1 YZ .00000 .00107 1363 25 O 1 XXX .00009 .18753 1364 26 O 1 YYY .00055 .14560 1365 27 O 1 ZZZ .00001 .15824 1366 28 O 1 XXY .00005 .05101 1367 29 O 1 XXZ .00007 .06847 1368 30 O 1 YYX .00000 .08873 1369 31 O 1 YYZ .00026 .10728 1370 32 O 1 ZZX .00000 .08915 1371 33 O 1 ZZY .00000 .08878 1372 34 O 1 XYZ .00000 .00000 1373 35 H 2 S .53603 .27319 1374 36 H 2 S .19636 .11466 1375 37 H 2 S -.00135 .01568 1376 38 H 2 X .01838 .02884 1377 39 H 2 Y .02791 .03539 1378 40 H 2 Z .02472 .03784 1379 41 H 2 X .04635 .08037 1380 42 H 2 Y -.00191 .06537 1381 43 H 2 Z .03961 .08377 1382 44 H 2 XX .00251 .04691 1383 45 H 2 YY .00234 .10126 1384 46 H 2 ZZ .00324 .08390 1385 47 H 2 XY .00147 .01656 1386 48 H 2 XZ .00451 .00915 1387 49 H 2 YZ .00000 .02088 1388 50 H 3 S .53603 .27319 1389 51 H 3 S .19636 .11466 1390 52 H 3 S -.00135 .01568 1391 53 H 3 X .01838 .02884 1392 54 H 3 Y .02791 .03539 1393 55 H 3 Z .02472 .03784 1394 56 H 3 X .04635 .08037 1395 57 H 3 Y -.00191 .06537 1396 58 H 3 Z .03961 .08377 1397 59 H 3 XX .00251 .04691 1398 60 H 3 YY .00234 .10126 1399 61 H 3 ZZ .00324 .08390 1400 62 H 3 XY .00147 .01656 1401 63 H 3 XZ .00451 .00915 1402 64 H 3 YZ .00000 .02088 1403 1404 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 1405 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1406 1407 1 2 3 1408 1409 1 5.2768059 1410 2 .4614189 .5039310 1411 3 .4614189 -.0651717 .5039310 1412 1413 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 1414 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1415 1 O 6.199644 -.199644 5.972484 .027516 1416 2 H .900178 .099822 1.013758 -.013758 1417 3 H .900178 .099822 1.013758 -.013758 1418 1419 MULLIKEN SPHERICAL HARMONIC POPULATIONS 1420 ATOM S P D F G H I TOTAL 1421 1 O 1.61 4.58 .01 .00 .00 .00 .00 6.20 1422 2 H .73 .16 .01 .00 .00 .00 .00 .90 1423 3 H .73 .16 .01 .00 .00 .00 .00 .90 1424 1425 ------------------------------- 1426 BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 1427 ------------------------------- 1428 1429 BOND BOND BOND 1430 ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1431 1 2 .958 1.176 1 3 .958 1.176 1432 1433 TOTAL BONDED FREE 1434 ATOM VALENCE VALENCE VALENCE 1435 1 O 2.353 2.353 .000 1436 2 H 1.189 1.189 .000 1437 3 H 1.189 1.189 .000 1438 1439 ----------------------------------------- 1440 ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) 1441 ----------------------------------------- 1442 SPIN DENS ALPHA DENS BETA DENS 1443 1 O 6.0 .0000000 .07898 .07898 1444 2 H 1.0 .0000000 .18311 .18311 1445 3 H 1.0 .0000000 .18311 .18311 1446 1447 --------------------- 1448 ELECTROSTATIC MOMENTS 1449 --------------------- 1450 1451 POINT 1 X Y Z (BOHR) CHARGE 1452 .000000 .000000 .123987 .00 (A.U.) 1453 DX DY DZ /D/ (DEBYE) 1454 .000000 .000000 1.889095 1.889095 1455 ...... END OF PROPERTY EVALUATION ...... 1456 STEP CPU TIME = .22 TOTAL CPU TIME = 46.8 ( .8 MIN) 1457 TOTAL WALL CLOCK TIME= 47.0 SECONDS, CPU UTILIZATION IS 99.68% 1458 580000 WORDS OF DYNAMIC MEMORY USED 1459 EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jul 15 23:52:30 2014 1460 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. 1461 1462 ---------------------------------------- 1463 CPU timing information for all processes 1464 ======================================== 1465 0: 46.916 + 0.00 = 46.916 1466 1: 46.916 + 0.00 = 46.916 1467 ---------------------------------------- 1468