1----- GAMESS execution script 'rungms' ----- 2This job is running on host cab30 3under operating system Linux at Wed Jul 9 17:35:47 PDT 2014 4Available scratch disk space (Kbyte units) at beginning of the job is 5Filesystem 1K-blocks Used Available Use% Mounted on 6tmpfs 16347824 0 16347824 0% /tmp 7GAMESS temporary binary files will be written to /var/tmp/mmorale/ 8GAMESS supplementary output files will be written to /nfs/tmp2/mmorale/QMCPACK_AFTERNOON_EXERCISES/H2O/GAMESS/CI 9Copying input file H2O.CASSCF.inp to your run's scratch directory... 10 11 Distributed Data Interface kickoff program. 12 Initiating 1 compute processes on 1 nodes to run the following command: 13 /usr/gapps/qmc/codes/GAMESS/INTEL_May2013//gamess.01.x H2O.CASSCF 14 15 ****************************************************** 16 * GAMESS VERSION = 1 MAY 2013 (R1) * 17 * FROM IOWA STATE UNIVERSITY * 18 * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * 19 * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * 20 * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * 21 * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * 22 * J.COMPUT.CHEM. 14, 1347-1363(1993) * 23 **************** 64 BIT INTEL VERSION **************** 24 25 SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY 26 AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT 27 CONTRIBUTIONS TO THE CODE: 28 IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, 29 ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, 30 BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, 31 ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, 32 MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, 33 NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, 34 SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, 35 JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, 36 TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV 37 38 ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: 39 IOWA STATE UNIVERSITY: 40 JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG 41 UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, 42 TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, 43 KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI 44 UNIVERSITY OF AARHUS: FRANK JENSEN 45 UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI 46 NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER 47 UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI 48 UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH 49 UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI 50 UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN 51 MIE UNIVERSITY: HIROAKI UMEDA 52 MICHIGAN STATE UNIVERSITY: 53 KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, 54 WEI LI, PIOTR PIECUCH 55 UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI 56 FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: 57 OLIVIER QUINET, BENOIT CHAMPAGNE 58 UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN 59 INSTITUTE FOR MOLECULAR SCIENCE: 60 KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE 61 UNIVERSITY OF NOTRE DAME: DAN CHIPMAN 62 KYUSHU UNIVERSITY: 63 HARUYUKI NAKANO, 64 FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, 65 HIROTOSHI MORI AND EISAKU MIYOSHI 66 PENNSYLVANIA STATE UNIVERSITY: 67 TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, 68 SHARON HAMMES-SCHIFFER 69 WASEDA UNIVERSITY: 70 MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, 71 TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI 72 NANJING UNIVERSITY: SHUHUA LI 73 UNIVERSITY OF NEBRASKA: 74 PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI 75 UNIVERSITY OF ZURICH: 76 ROBERTO PEVERATI, KIM BALDRIDGE 77 N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: 78 MARIA BARYSZ 79 80 EXECUTION OF GAMESS BEGUN Wed Jul 9 17:35:47 2014 81 82 ECHO OF THE FIRST FEW INPUT CARDS - 83 INPUT CARD> $CONTRL SCFTYP=MCSCF RUNTYP=ENERGY MULT=1 84 INPUT CARD> ISPHER=1 EXETYP=RUN COORD=UNIQUE MAXIT=200 ECP=READ $END 85 INPUT CARD> $SYSTEM MEMORY=150000000 $END 86 INPUT CARD> $SCF DIRSCF=.TRUE. $END 87 INPUT CARD> $GUESS GUESS=MOREAD NORB=57 $END 88 INPUT CARD> $MCSCF CISTEP=GUGA MAXIT=1000 FULLNR=.TRUE. 89 INPUT CARD> ACURCY=1.0D-5 $END 90 INPUT CARD> $DRT GROUP=C2v NMCC=0 NDOC=4 NALP=0 NVAL=4 91 INPUT CARD> ISTSYM=1 MXNINT= 500000 FORS=.TRUE. $END 92 INPUT CARD> $ECP 93 INPUT CARD>O-QMC GEN 2 1 94 INPUT CARD> 3 95 INPUT CARD> 6.00000000 1 9.29793903 96 INPUT CARD> 55.78763416 3 8.86492204 97 INPUT CARD> -38.81978498 2 8.62925665 98 INPUT CARD> 1 99 INPUT CARD> 38.41914135 2 8.71924452 100 INPUT CARD>H-QMC GEN 0 0 101 INPUT CARD>3 102 INPUT CARD>1.000000000000 1 25.000000000000 103 INPUT CARD>25.000000000000 3 10.821821902641 104 INPUT CARD>-8.228005709676 2 9.368618758833 105 INPUT CARD>H-QMC 106 INPUT CARD> $END 107 INPUT CARD> $DATA 108 INPUT CARD>H2O 109 INPUT CARD>CNV 2 110 INPUT CARD> 111 INPUT CARD>O 8.0 0.0000000000 0.0000000000 0.0000000000 112 INPUT CARD> S 9 113 INPUT CARD> 1 0.1253460000 0.05574100 114 INPUT CARD> 2 0.2680220000 0.30484800 115 INPUT CARD> 3 0.5730980000 0.45375200 116 INPUT CARD> 4 1.2254290000 0.29592600 117 INPUT CARD> 5 2.6202770000 0.01956700 118 INPUT CARD> 6 5.6028180000 -0.12862700 119 INPUT CARD> 7 11.9802450000 0.01202400 120 INPUT CARD> 8 25.6168010000 0.00040700 121 INPUT CARD> 9 54.7752160000 -0.00007600 122 INPUT CARD> S 1 123 INPUT CARD> 1 1.6866330000 1.00000000 124 INPUT CARD> S 1 125 INPUT CARD> 1 0.2379970000 1.00000000 126 INPUT CARD> P 9 127 INPUT CARD> 1 0.0835980000 0.04495800 128 INPUT CARD> 2 0.1670170000 0.15017500 129 INPUT CARD> 3 0.3336730000 0.25599900 130 INPUT CARD> 4 0.6666270000 0.28187900 131 INPUT CARD> 5 1.3318160000 0.24283500 132 INPUT CARD> 6 2.6607610000 0.16113400 133 150000000 WORDS OF MEMORY AVAILABLE 134 135 136 RUN TITLE 137 --------- 138 H2O 139 140 THE POINT GROUP OF THE MOLECULE IS CNV 141 THE ORDER OF THE PRINCIPAL AXIS IS 2 142 *** WARNING! ATOM 2 SHELL 10 TYPE S HAS NORMALIZATION 4.42655533 143 144 ATOM ATOMIC COORDINATES (BOHR) 145 CHARGE X Y Z 146 O 8.0 0.0000000000 0.0000000000 0.0000000000 147 H 1.0 0.0000000000 -1.4308249289 1.1078707576 148 H 1.0 0.0000000000 1.4308249289 1.1078707576 149 150 INTERNUCLEAR DISTANCES (ANGS.) 151 ------------------------------ 152 153 1 O 2 H 3 H 154 155 1 O 0.0000000 0.9575970 * 0.9575970 * 156 2 H 0.9575970 * 0.0000000 1.5143200 * 157 3 H 0.9575970 * 1.5143200 * 0.0000000 158 159 * ... LESS THAN 3.000 160 161 162 ATOMIC BASIS SET 163 ---------------- 164 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED 165 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY 166 167 SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) 168 169 O 170 171 1 S 1 0.1253460 0.055740958894 172 1 S 2 0.2680220 0.304847775189 173 1 S 3 0.5730980 0.453751665379 174 1 S 4 1.2254290 0.295925781768 175 1 S 5 2.6202770 0.019566985570 176 1 S 6 5.6028180 -0.128626905144 177 1 S 7 11.9802450 0.012023991133 178 1 S 8 25.6168010 0.000406999700 179 1 S 9 54.7752160 -0.000075999944 180 181 2 S 10 1.6866330 1.000000000000 182 183 3 S 11 0.2379970 1.000000000000 184 185 4 P 12 0.0835980 0.044957980603 186 4 P 13 0.1670170 0.150174935208 187 4 P 14 0.3336730 0.255998889550 188 4 P 15 0.6666270 0.281878878385 189 4 P 16 1.3318160 0.242834895230 190 4 P 17 2.6607610 0.161133930479 191 4 P 18 5.3157850 0.082307964489 192 4 P 19 10.6201080 0.039898982786 193 4 P 20 21.2173180 0.004678997981 194 195 5 P 21 0.1846960 1.000000000000 196 197 6 P 22 0.6006210 1.000000000000 198 199 7 D 23 0.6693400 1.000000000000 200 201 8 D 24 2.4042780 1.000000000000 202 203 9 F 25 1.4231040 1.000000000000 204 205 H 206 207 16 S 26 8.7008878 0.062718224627 208 16 S 27 1.9555205 0.261958542347 209 16 S 28 0.5590436 0.757010458132 210 211 17 S 29 0.1649254 1.000000000000 212 213 18 S 30 0.0320625 1.000000000000 214 215 19 P 31 0.7900744 1.000000000000 216 217 20 P 32 0.1523514 1.000000000000 218 219 21 D 33 0.8838179 1.000000000000 220 221 TOTAL NUMBER OF BASIS SET SHELLS = 21 222 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 64 223 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. 224 THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. 225 NUMBER OF ELECTRONS = 10 226 CHARGE OF MOLECULE = 0 227 SPIN MULTIPLICITY = 1 228 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 229 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 230 TOTAL NUMBER OF ATOMS = 3 231 THE NUCLEAR REPULSION ENERGY IS 9.1912014082 232 NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS, 233 OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW 234 AFTER REMOVAL OF THE CORE CHARGES. 235 236 $CONTRL OPTIONS 237 --------------- 238 SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN 239 MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE 240 DFTTYP=NONE TDDFT =NONE 241 MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE 242 PP =READ RELWFN=NONE LOCAL =NONE NUMGRD= F 243 ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS 244 PLTORB= F MOLPLT= F AIMPAC= F FRIEND= 245 NPRINT= 7 IREST = 0 GEOM =INPUT 246 NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 247 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 248 249 $SYSTEM OPTIONS 250 --------------- 251 REPLICATED MEMORY= 150000000 WORDS (ON EVERY NODE). 252 DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, 253 MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. 254 TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 150000000 WORDS. 255 TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. 256 PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F 257 MXSEQ2= 300 MXSEQ3= 150 258 259 -------------- 260 ECP POTENTIALS 261 -------------- 262 263 PARAMETERS FOR "O-QMC " ON ATOM 1 WITH ZCORE 2 AND LMAX 1 ARE 264 FOR L= 1 COEFF N ZETA 265 1 6.00000 1 9.29794 266 2 55.78763 3 8.86492 267 3 -38.81978 2 8.62926 268 FOR L= 0 COEFF N ZETA 269 1 38.41914 2 8.71924 270 271 PARAMETERS FOR "H-QMC " ON ATOM 2 WITH ZCORE 0 AND LMAX 0 ARE 272 FOR L= 0 COEFF N ZETA 273 1 1.00000 1 25.00000 274 2 25.00000 3 10.82182 275 3 -8.22801 2 9.36862 276 277 PARAMETERS FOR "H-QMC " ON ATOM 3 ARE THE SAME AS ATOM 2 278 279 THE ECP RUN REMOVES 2 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. 280 NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 8 281 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 4 282 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 4 283 THE ADJUSTED NUCLEAR REPULSION ENERGY= 6.9807632466 284 ECP ANGULAR INTS......... 0.00 SECONDS 285 286 ---------------- 287 PROPERTIES INPUT 288 ---------------- 289 290 MOMENTS FIELD POTENTIAL DENSITY 291 IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 292 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI 293 OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH 294 IEMINT= 0 IEFINT= 0 IEDINT= 0 295 MORB = 0 296 297 ------------------------------- 298 INTEGRAL TRANSFORMATION OPTIONS 299 ------------------------------- 300 NWORD = 0 301 CUTOFF = 1.0E-09 MPTRAN = 0 302 DIRTRF = F AOINTS =DUP 303 304 ---------------------- 305 MCSCF INPUT PARAMETERS 306 ---------------------- 307 CONVERGER SELECTION: FOCAS = F SOSCF = F FULLNR = T QUD = F JACOBI = F 308 SECULAR EQUATION METHOD CISTEP = GUGA 309 --- GENERAL INPUT OPTIONS: 310 MAXIT = 1000 MICIT = 1 ACURCY= 1.000E-05 311 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 312 EKT = F NPUNCH= 2 NWORD = 0 313 REGENERATE CI AFTER CONVERGENCE = NONE 314 DIABATIZATION AFTER CONVERGENCE = F 315 --- INPUT FOR FULLNR CONVERGER: 316 METHOD=DM2 FORS = F DROPC = T 317 LINSER= F FCORE = F NORB = 64 318 319 ---------------------- 320 INTEGRAL INPUT OPTIONS 321 ---------------------- 322 NOPK = 1 NORDER= 0 SCHWRZ= F 323 324 ------------------------------------------ 325 THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 326 ------------------------------------------ 327 328 -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- 329 AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS 330 SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 57 331 332 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE 333 A1 = 22 A2 = 7 B1 = 11 B2 = 17 334 335 ..... DONE SETTING UP THE RUN ..... 336 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) 337 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 11.11% 338 339 ******************** 340 1 ELECTRON INTEGRALS 341 ******************** 342 TIME TO DO ORDINARY INTEGRALS= 0.00 343 TIME TO DO ECP INTEGRALS= 0.00 344 TIME TO DO DIPOLE INTEGRALS= 0.00 345 ...... END OF ONE-ELECTRON INTEGRALS ...... 346 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) 347 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 10.00% 348 349 ------------- 350 GUESS OPTIONS 351 ------------- 352 GUESS =MOREAD NORB = 57 NORDER= 0 353 MIX = F PRTMO = F PUNMO = F 354 TOLZ = 1.0E-08 TOLE = 1.0E-05 355 SYMDEN= F PURIFY= F 356 357 INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. 358 359 STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX 360 NUMBER OF CARTESIAN ATOMIC ORBITALS= 64 361 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 7 362 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 363 TOTAL NUMBER OF MOS IN VARIATION SPACE= 57 364 365 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 366 8 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 367 1=A1 2=B2 3=A1 4=B1 5=A1 6=B2 7=A1 368 8=B2 9=A1 10=B1 11=A2 12=B2 13=A1 14=B2 369 15=A1 16=B1 17=B2 18=A1 19=B2 20=A1 21=A2 370 22=B1 23=A1 24=B2 25=A1 26=B1 27=B2 28=A2 371 29=A1 30=A1 31=B2 32=B1 33=A1 34=B2 35=A2 372 36=B1 37=A1 38=A2 39=B2 40=B1 41=B2 42=A1 373 43=A1 44=B2 45=B1 46=A1 47=A1 48=B2 49=B1 374 50=A2 51=B1 52=B2 53=A2 54=A1 55=A1 56=B2 375 57=A1 376 ...... END OF INITIAL ORBITAL SELECTION ...... 377 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) 378 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 18.18% 379 380 ---------------------- 381 AO INTEGRAL TECHNOLOGY 382 ---------------------- 383 S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY 384 KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). 385 S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY 386 KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). 387 S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, 388 ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED 389 SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). 390 S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY 391 MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). 392 393 -------------------- 394 2 ELECTRON INTEGRALS 395 -------------------- 396 397 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. 398 STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. 399 TWO ELECTRON INTEGRAL EVALUATION REQUIRES 99331 WORDS OF MEMORY. 400 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 401 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 402 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 403 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 404 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 405 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 406 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 571 407 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2257 408 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 6628 409 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 9017 410 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 9017 411 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 9017 412 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC = 9017 413 II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC = 9017 414 II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 9017 415 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 9017 416 II,JST,KST,LST = 17 1 1 1 NREC = 3 INTLOC = 6001 417 II,JST,KST,LST = 18 1 1 1 NREC = 4 INTLOC = 5314 418 II,JST,KST,LST = 19 1 1 1 NREC = 5 INTLOC = 7274 419 II,JST,KST,LST = 20 1 1 1 NREC = 9 INTLOC =12231 420 II,JST,KST,LST = 21 1 1 1 NREC = 16 INTLOC = 1029 421 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 531281 422 36 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 423 ...... END OF TWO-ELECTRON INTEGRALS ..... 424 STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.1 ( 0.0 MIN) 425 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 47.62% 426 427 ----------------- 428 MCSCF CALCULATION 429 ----------------- 430 431 ----- NUCLEAR ENERGY ----- = 6.9807632466 432 433 ----------------------- ---------------------------- 434 GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE 435 ----------------------- ---------------------------- 436 437 GROUP=C2V NPRT= 0 438 FORS= T INTACT= F 439 FOCI= F MXNINT= 500000 440 SOCI= F MXNEME= 10000 441 IEXCIT= 0 442 443 -CORE- -INTERNAL- -EXTERNAL- 444 NFZC= 0 NDOC= 4 NEXT= 0 445 NMCC= 0 NAOS= 0 NFZV= 0 446 NBOS= 0 447 NALP= 0 448 NVAL= 4 449 450 THE MAXIMUM ELECTRON EXCITATION WILL BE 8 451 452 SYMMETRIES FOR THE 0 CORE, 8 ACTIVE, 0 EXTERNAL MO-S ARE 453 ACTIVE= A1 B2 A1 B1 A1 B2 A1 B2 454 DOC DOC DOC DOC VAL VAL VAL VAL 455 456 MOLECULAR CHARGE = 0 457 NUMBER OF ALPHA ELECTRONS = 4 458 NUMBER OF BETA ELECTRONS = 4 459 460 THE ELECTRONIC STATE IS 1-A1 461 462 THE DISTINCT ROW TABLE HAS 78 ROWS. 463 THE WAVEFUNCTION CONTAINS 508 WALKS (CSF-S). 464 465 TOTAL NUMBER OF INTEGRALS = 303 466 NUMBER OF INTEGRALS/GROUP = 303 467 NUMBER OF INTEGRAL GROUPS = 1 468 MAXIMUM RECORD SIZES ARE 508 FOR UNIT 11 508 FOR UNIT 12 469 30001 FOR UNIT 15 30001 FOR UNIT 16 470 ...... END OF -DRT- GENERATION ...... 471 STEP CPU TIME = 0.56 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 472 TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 85.71% 473 FORCING -DROPC- FALSE, THERE ARE NO CORE ORBITALS 474 475 -------------------------------------------- 476 PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION 477 -------------------------------------------- 478 479 NUMBER OF CORE MOLECULAR ORBITALS = 0 480 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 8 481 TOTAL NUMBER OF MOLECULAR ORBITALS = 57 482 TOTAL NUMBER OF ATOMIC ORBITALS = 64 483 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 484 AO INTEGRALS WILL BE READ IN FROM DISK... 485 486 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: 487 # OF WORDS AVAILABLE = 150000000 488 # OF WORDS NEEDED = 1145570 489 490 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... 491 TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 36609 492 ... END OF INTEGRAL TRANSFORMATION ... 493 STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 494 TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 85.54% 495 496 ------------------------ 497 GUGA-CI INTEGRAL SORTING 498 ------------------------ 499 500 530209 WORDS NEEDED TO SORT 303 GUGA INTEGRALS IN MEMORY 501 150000000 WORDS ARE AVAILABLE 502 CHOOSING IN-MEMORY SORTING... 503 IN CORE ALGORITHM SORTED 17 NON-ZERO 1E- INTEGRALS 504 IN CORE ALGORITHM SORTED 247 NON-ZERO 2E- INTEGRALS 505 ...... END OF INTEGRAL SORTING ...... 506 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 507 TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 85.54% 508 509 ------------------------- --------------------------------------- 510 ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE 511 ------------------------- --------------------------------------- 512 513 COMPUTING THE HAMILTONIAN FOR THE 508 CSF-S... 514 515 31507 IS THE TOTAL NUMBER OF GENERATED LOOPS 516 31507 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 517 0 WERE CREATED IMPLICITLY 518 519 31183 IS THE TOTAL NUMBER OF PROCESSED LOOPS 520 2515 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. 521 28668 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 3 BUFFERS OF 10000 ELEMENTS. 522 ...... END OF ENERGY MATRIX CALCULATION ...... 523 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 524 TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 86.75% 525 526 ----------------------------------------- 527 DAVIDSON METHOD CI-MATRIX DIAGONALIZATION 528 WRITTEN BY STEVE ELBERT 529 ----------------------------------------- 530 NUMBER OF STATES REQUESTED = 1 531 MAX. NUMB. OF EXPAN. VEC = 30 532 MAX. NUMB. IMPROVED STATES = 1 533 MAX. NUMB. OF ITERATIONS = 50 534 CONVERGENCE CRITERION = 1.0E-05 535 536 CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY 537 NUMBER OF WORDS AVAILABLE = 150000000 538 NUMBER OF WORDS USED = 198376 539 ENERGY MATRIX BUFFER SIZE = 10000 540 541 ITER. NO.JUST IMPROVED ENERGY AND STATE 542 0 50(MAX.TOL.STATE) -16.963505873 1 543 1 6 0.97834908 2 -16.966718050 1 544 2 5 0.28772988 2 -16.966799274 1 545 3 4 0.15923506 2 -16.966801751 1 546 4 3 0.05365370 2 -16.966801832 1 547 5 2 0.00003054 1 -16.966801835 1 548 6 1 0.00000489 1 -16.966801835 1 549 SOLUTION FOUND WITH INDIRECT METHOD 550 551 STATE # 1 ENERGY = -16.966801835 552 553 CSF COEF OCCUPANCY (IGNORING CORE) 554 --- ---- --------- --------- ----- 555 1 0.997821 22220000 556 ...... END OF CI-MATRIX DIAGONALIZATION ...... 557 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 558 TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 86.90% 559 560 ------------------------------------- 561 2-PARTICLE DENSITY MATRIX CALCULATION 562 ------------------------------------- 563 2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S). 564 STATE WEIGHT ENERGY 565 1 1.000000 -16.9668018346 566 31507 -DM2- LOOPS WERE GENERATED 567 31507 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 568 0 WERE CREATED IMPLICITLY 569 1 RECORDS OF LENGTH500000 WRITTEN TO FILE 15 570 ...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ...... 571 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 572 TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 85.88% 573 574 ---------------------------------- 575 2-PARTICLE DENSITY MATRIX LABELING 576 ---------------------------------- 577 546560 WORDS NEEDED TO LABEL DM2 MATRIX 578 1 RECORDS OF LENGTH500000 READ FROM FILE 15 579 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16 580 ...... END OF 2-PARTICLE DENSITY MATRIX LABELING ...... 581 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 582 TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 85.88% 583 584 -------------- 585 -DM2- ORDERING 586 -------------- 587 30703 WORDS NEEDED ( 150000000 AVAILABLE) TO ORDER DM2 IN MEMORY 588 CHOOSING IN MEMORY ORDERING... 589 1 RECORDS OF LENGTH 15000 READ FROM FILE 16 590 247 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15 591 ...... END OF -DM2- ORDERING ...... 592 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 593 TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 87.06% 594 595 -------------------------------- ----------------------------- 596 MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS 597 -------------------------------- ----------------------------- 598 MEMORY DEMAND FOR 2 ELECTRON NTN-RPH CONTRIBUTIONS 599 METHOD=DM2 NEEDS 118996 WORDS 600 METHOD=TEI NEEDS 42598 WORDS 601 TOTAL AVAILABLE MEMORY IS 150000000 WORDS 602 CHOOSING DM2 DRIVEN METHOD... 603 FORMING -LGR- + -COU- + -EXC- FROM (IJ//KL) INTEGRALS 604 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 605 TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 87.06% 606 FORMING -LGR- + -COU- + -EXC- FROM (AJ//KL) INTEGRALS 607 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 608 TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 87.06% 609 FORMING -COU- FROM (AB//KL) INTEGRALS 610 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 611 TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 87.06% 612 FORMING -EXC- FROM (AJ//BL) INTEGRALS 613 ..... DONE WITH 2 ELECTRON CONTRIBUTIONS ..... 614 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 615 TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 87.06% 616 ..... DONE WITH 1 ELECTRON CONTRIBUTIONS ..... 617 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 618 TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 87.06% 619 NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 131 620 ..... DONE SOLVING NEWTON-RAPHSON EQUATIONS ..... 621 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 622 TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 87.06% 623 ..... DONE WITH NTN-RPH ORBITAL ROTATIONS ..... 624 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) 625 TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 86.05% 626 MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 118996 WORDS. 627 628 ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 629 1 -16.966801835 -0.966801835 0.006353 18 7 5.000E-01 1 0.0000 630 2 -16.996700918 -0.029899084 0.012767 14 8 2.793E-01 1 0.0000 631 3 -17.016446438 -0.019745520 0.007115 57 3 4.234E-01 1 0.0110 632 4 -17.032297954 -0.015851516 0.011359 57 3 2.864E-01 1 0.0119 633 5 -17.043104340 -0.010806386 0.003515 57 3 3.965E-01 1 0.0064 634 6 -17.049214576 -0.006110236 0.001803 17 6 1.883E-01 1 0.0029 635 7 -17.051482254 -0.002267678 0.000524 17 6 1.497E-02 1 0.0000 636 8 -17.051630521 -0.000148268 0.000143 20 5 1.504E-04 1 0.0000 637 9 -17.051635082 -0.000004561 0.000060 20 5 3.739E-05 1 0.0000 638 10 -17.051636152 -0.000001070 0.000025 20 5 1.046E-05 1 0.0000 639 11 -17.051636428 -0.000000276 0.000011 56 6 2.922E-06 1 0.0000 640 12 -17.051636503 -0.000000075 0.000008 41 8 1.013E-06 1 0.0000 641 13 -17.051636503 0.000000000 0.000008 41 8 1.002E-06 1 0.0000 642 643 -------------------- 644 LAGRANGIAN CONVERGED 645 -------------------- 646 647 FINAL MCSCF ENERGY IS -17.0516365031 AFTER 13 ITERATIONS 648 649 -MCCI- BASED ON OPTIMIZED ORBITALS 650 ---------------------------------- 651 652 PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW, 653 THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT 654 CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH 655 THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE 656 CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU 657 MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC. 658 659 STATE # 1 ENERGY = -17.051636503 660 661 CSF COEF OCCUPANCY (IGNORING CORE) 662 --- ---- --------- --------- ----- 663 1 0.983927 22220000 664 4 -0.064697 20220002 665 42 -0.067118 21120011 666 96 -0.060500 22020020 667 251 0.051360 12121010 668 669 DENSITY MATRIX OVER ACTIVE MO-S 670 671 1 2 3 4 5 672 673 1 1.9874326 674 2 0.0000000 1.9746833 675 3 -0.0028678 0.0000000 1.9752159 676 4 0.0000000 0.0000000 0.0000000 1.9991032 677 5 0.0158440 0.0000000 -0.0137026 0.0000000 0.0121908 678 6 0.0000000 -0.0112159 0.0000000 0.0000000 0.0000000 679 7 -0.0016664 0.0000000 0.0270755 0.0000000 0.0025698 680 8 0.0000000 -0.0170295 0.0000000 0.0000000 0.0000000 681 682 6 7 8 683 684 6 0.0049311 685 7 0.0000000 0.0231623 686 8 0.0060972 0.0000000 0.0232809 687 688 FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... 689 0 FILLED, 8 ACTIVE, AND 49 VIRTUAL ORBITALS WILL BE CANONICALIZED 690 691 ---------------------- 692 MCSCF NATURAL ORBITALS 693 ---------------------- 694 695 1 2 3 4 5 696 1.9991 1.9883 1.9750 1.9749 0.0249 697 B1 A1 A1 B2 B2 698 1 O 1 S 0.000000 0.909439 -0.038651 0.000000 0.000000 699 2 O 1 S 0.000000 -0.005200 -0.007883 0.000000 0.000000 700 3 O 1 S 0.000000 -0.074303 -0.110085 0.000000 0.000000 701 4 O 1 X 0.935393 0.000000 0.000000 0.000000 0.000000 702 5 O 1 Y 0.000000 0.000000 0.000000 0.762217 1.455608 703 6 O 1 Z 0.000000 -0.121057 0.831439 0.000000 0.000000 704 7 O 1 X 0.008743 0.000000 0.000000 0.000000 0.000000 705 8 O 1 Y 0.000000 0.000000 0.000000 -0.122526 -0.610873 706 9 O 1 Z 0.000000 -0.039576 -0.028438 0.000000 0.000000 707 10 O 1 X 0.007213 0.000000 0.000000 0.000000 0.000000 708 11 O 1 Y 0.000000 0.000000 0.000000 -0.042498 -0.385074 709 12 O 1 Z 0.000000 -0.016037 -0.024617 0.000000 0.000000 710 13 O 1 XX 0.000000 0.004232 -0.014248 0.000000 0.000000 711 14 O 1 YY 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0.000000 0.000000 0.000000 0.529079 0.516956 1527 10 O 1 X 0.000000 -0.621819 0.000000 0.000000 0.000000 1528 11 O 1 Y 0.357481 0.000000 0.000000 0.000000 0.000000 1529 12 O 1 Z 0.000000 0.000000 0.000000 0.963885 0.424515 1530 13 O 1 XX 0.000000 0.000000 0.000000 -0.673835 -0.830203 1531 14 O 1 YY 0.000000 0.000000 0.000000 -0.591552 1.522678 1532 15 O 1 ZZ 0.000000 0.000000 0.000000 1.265387 -0.692476 1533 16 O 1 XY 0.000000 0.000000 1.302134 0.000000 0.000000 1534 17 O 1 XZ 0.000000 -1.046017 0.000000 0.000000 0.000000 1535 18 O 1 YZ 0.101881 0.000000 0.000000 0.000000 0.000000 1536 19 O 1 XX 0.000000 0.000000 0.000000 0.847142 0.717374 1537 20 O 1 YY 0.000000 0.000000 0.000000 0.246745 -1.029621 1538 21 O 1 ZZ 0.000000 0.000000 0.000000 -1.093888 0.312247 1539 22 O 1 XY 0.000000 0.000000 -0.974018 0.000000 0.000000 1540 23 O 1 XZ 0.000000 1.107879 0.000000 0.000000 0.000000 1541 24 O 1 YZ 0.684685 0.000000 0.000000 0.000000 0.000000 1542 25 O 1 XXX 0.000000 0.540101 0.000000 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42 H 2 Y 0.152652 0.000000 0.000000 -0.005859 -0.123448 1560 43 H 2 Z 0.127852 0.000000 0.000000 -0.092744 0.121592 1561 44 H 2 XX -0.160182 0.000000 0.000000 0.034325 -0.051288 1562 45 H 2 YY 0.603295 0.000000 0.000000 -0.236983 0.312523 1563 46 H 2 ZZ -0.443112 0.000000 0.000000 0.202658 -0.261235 1564 47 H 2 XY 0.000000 0.301631 0.325393 0.000000 0.000000 1565 48 H 2 XZ 0.000000 -0.104963 -0.330443 0.000000 0.000000 1566 49 H 2 YZ -0.138943 0.000000 0.000000 -0.216946 -0.057484 1567 50 H 3 S -0.410971 0.000000 0.000000 -0.362715 -0.866666 1568 51 H 3 S -0.003392 0.000000 0.000000 -0.079476 -0.556585 1569 52 H 3 S 0.004619 0.000000 0.000000 0.020691 0.029004 1570 53 H 3 X 0.000000 0.425011 -0.583756 0.000000 0.000000 1571 54 H 3 Y 0.766421 0.000000 0.000000 0.373463 -0.021713 1572 55 H 3 Z -0.022613 0.000000 0.000000 -0.334669 0.561324 1573 56 H 3 X 0.000000 0.111668 -0.098781 0.000000 0.000000 1574 57 H 3 Y 0.152652 0.000000 0.000000 0.005859 0.123448 1575 58 H 3 Z -0.127852 0.000000 0.000000 -0.092744 0.121592 1576 59 H 3 XX 0.160182 0.000000 0.000000 0.034325 -0.051288 1577 60 H 3 YY -0.603295 0.000000 0.000000 -0.236983 0.312523 1578 61 H 3 ZZ 0.443112 0.000000 0.000000 0.202658 -0.261235 1579 62 H 3 XY 0.000000 -0.301631 0.325393 0.000000 0.000000 1580 63 H 3 XZ 0.000000 -0.104963 0.330443 0.000000 0.000000 1581 64 H 3 YZ -0.138943 0.000000 0.000000 0.216946 0.057484 1582 1583 56 57 1584 7.7163 10.3832 1585 B2 A1 1586 1 O 1 S 0.000000 7.688985 1587 2 O 1 S 0.000000 -2.453307 1588 3 O 1 S 0.000000 -5.373781 1589 4 O 1 X 0.000000 0.000000 1590 5 O 1 Y -0.821522 0.000000 1591 6 O 1 Z 0.000000 0.037905 1592 7 O 1 X 0.000000 0.000000 1593 8 O 1 Y 1.462021 0.000000 1594 9 O 1 Z 0.000000 -0.756183 1595 10 O 1 X 0.000000 0.000000 1596 11 O 1 Y 1.795692 0.000000 1597 12 O 1 Z 0.000000 1.274625 1598 13 O 1 XX 0.000000 -0.304775 1599 14 O 1 YY 0.000000 0.410913 1600 15 O 1 ZZ 0.000000 -0.106138 1601 16 O 1 XY 0.000000 0.000000 1602 17 O 1 XZ 0.000000 0.000000 1603 18 O 1 YZ 2.095006 0.000000 1604 19 O 1 XX 0.000000 -0.255328 1605 20 O 1 YY 0.000000 0.163513 1606 21 O 1 ZZ 0.000000 0.091815 1607 22 O 1 XY 0.000000 0.000000 1608 23 O 1 XZ 0.000000 0.000000 1609 24 O 1 YZ -0.939524 0.000000 1610 25 O 1 XXX 0.000000 0.000000 1611 26 O 1 YYY -0.345728 0.000000 1612 27 O 1 ZZZ 0.000000 -0.196996 1613 28 O 1 XXY -0.485425 0.000000 1614 29 O 1 XXZ 0.000000 -0.181970 1615 30 O 1 YYX 0.000000 0.000000 1616 31 O 1 YYZ 0.000000 0.446267 1617 32 O 1 ZZX 0.000000 0.000000 1618 33 O 1 ZZY 0.949267 0.000000 1619 34 O 1 XYZ 0.000000 0.000000 1620 35 H 2 S 1.516400 -0.922846 1621 36 H 2 S 1.204184 0.645246 1622 37 H 2 S 0.033184 -0.028404 1623 38 H 2 X 0.000000 0.000000 1624 39 H 2 Y 0.713540 -0.798025 1625 40 H 2 Z -0.247085 0.707578 1626 41 H 2 X 0.000000 0.000000 1627 42 H 2 Y 0.247341 0.276550 1628 43 H 2 Z -0.317563 -0.109304 1629 44 H 2 XX 0.113112 0.268268 1630 45 H 2 YY 0.130941 -0.185946 1631 46 H 2 ZZ -0.244053 -0.082322 1632 47 H 2 XY 0.000000 0.000000 1633 48 H 2 XZ 0.000000 0.000000 1634 49 H 2 YZ 0.104483 0.438296 1635 50 H 3 S -1.516400 -0.922846 1636 51 H 3 S -1.204184 0.645246 1637 52 H 3 S -0.033184 -0.028404 1638 53 H 3 X 0.000000 0.000000 1639 54 H 3 Y 0.713540 0.798025 1640 55 H 3 Z 0.247085 0.707578 1641 56 H 3 X 0.000000 0.000000 1642 57 H 3 Y 0.247341 -0.276550 1643 58 H 3 Z 0.317563 -0.109304 1644 59 H 3 XX -0.113112 0.268268 1645 60 H 3 YY -0.130941 -0.185946 1646 61 H 3 ZZ 0.244053 -0.082322 1647 62 H 3 XY 0.000000 0.000000 1648 63 H 3 XZ 0.000000 0.000000 1649 64 H 3 YZ 0.104483 -0.438296 1650 .....DONE WITH MCSCF ITERATIONS..... 1651 STEP CPU TIME = 0.86 TOTAL CPU TIME = 1.6 ( 0.0 MIN) 1652 TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 93.02% 1653 1654 ---------------------------------------------------------------- 1655 PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION 1656 ---------------------------------------------------------------- 1657 1658 ----------------- 1659 ENERGY COMPONENTS 1660 ----------------- 1661 1662 WAVEFUNCTION NORMALIZATION = 1.0000000000 1663 1664 ONE ELECTRON ENERGY = -41.4515570323 1665 TWO ELECTRON ENERGY = 17.4191572825 1666 NUCLEAR REPULSION ENERGY = 6.9807632466 1667 ------------------ 1668 TOTAL ENERGY = -17.0516365031 1669 1670 ELECTRON-ELECTRON POTENTIAL ENERGY = 17.4191572825 1671 NUCLEUS-ELECTRON POTENTIAL ENERGY = -54.9087957028 1672 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.9807632466 1673 ------------------ 1674 TOTAL POTENTIAL ENERGY = -30.5088751736 1675 TOTAL KINETIC ENERGY = 13.4572386705 1676 VIRIAL RATIO (V/T) = 2.2670977249 1677 1678 --------------------------------------- 1679 MULLIKEN AND LOWDIN POPULATION ANALYSES 1680 --------------------------------------- 1681 1682 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1683 1684 1 2 3 4 5 1685 1686 1.999103 1.988276 1.974971 1.974896 0.024926 1687 1688 1 1.892383 1.678008 1.476108 1.173508 0.014349 1689 2 0.053360 0.155134 0.249432 0.400694 0.005289 1690 3 0.053360 0.155134 0.249432 0.400694 0.005289 1691 1692 6 7 8 1693 1694 0.023455 0.011300 0.003073 1695 1696 1 0.014294 0.010072 0.002727 1697 2 0.004580 0.000614 0.000173 1698 3 0.004580 0.000614 0.000173 1699 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. 1700 IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. 1701 THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. 1702 1703 ----- POPULATIONS IN EACH AO ----- 1704 MULLIKEN LOWDIN 1705 1 O 1 S 1.78794 0.29858 1706 2 O 1 S -0.00504 0.17031 1707 3 O 1 S -0.15616 0.19346 1708 4 O 1 X 1.86411 0.87113 1709 5 O 1 Y 1.43285 0.61239 1710 6 O 1 Z 1.61787 0.73441 1711 7 O 1 X 0.01300 0.17112 1712 8 O 1 Y -0.17858 0.14163 1713 9 O 1 Z -0.02804 0.17706 1714 10 O 1 X 0.01345 0.32649 1715 11 O 1 Y -0.07724 0.26906 1716 12 O 1 Z -0.04270 0.30193 1717 13 O 1 XX 0.00184 0.10496 1718 14 O 1 YY 0.00130 0.11788 1719 15 O 1 ZZ 0.00000 0.11101 1720 16 O 1 XY 0.00150 0.00000 1721 17 O 1 XZ 0.01017 0.00012 1722 18 O 1 YZ 0.00000 0.03570 1723 19 O 1 XX 0.00030 0.11684 1724 20 O 1 YY 0.00035 0.11391 1725 21 O 1 ZZ 0.00000 0.11393 1726 22 O 1 XY 0.00021 0.00000 1727 23 O 1 XZ 0.00291 0.00010 1728 24 O 1 YZ 0.00000 0.00234 1729 25 O 1 XXX 0.00010 0.19354 1730 26 O 1 YYY 0.00073 0.14457 1731 27 O 1 ZZZ 0.00001 0.15724 1732 28 O 1 XXY 0.00008 0.05087 1733 29 O 1 XXZ 0.00015 0.06801 1734 30 O 1 YYX 0.00000 0.09069 1735 31 O 1 YYZ 0.00031 0.10705 1736 32 O 1 ZZX 0.00000 0.09137 1737 33 O 1 ZZY 0.00000 0.08879 1738 34 O 1 XYZ 0.00000 0.00000 1739 35 H 2 S 0.52763 0.27618 1740 36 H 2 S 0.20567 0.11610 1741 37 H 2 S -0.00183 0.01570 1742 38 H 2 X 0.01706 0.02806 1743 39 H 2 Y 0.02540 0.03584 1744 40 H 2 Z 0.02273 0.03767 1745 41 H 2 X 0.03195 0.07230 1746 42 H 2 Y -0.00878 0.06432 1747 43 H 2 Z 0.03657 0.08266 1748 44 H 2 XX 0.00211 0.04902 1749 45 H 2 YY 0.00208 0.10086 1750 46 H 2 ZZ 0.00293 0.08430 1751 47 H 2 XY 0.00142 0.01716 1752 48 H 2 XZ 0.00433 0.00976 1753 49 H 2 YZ 0.00000 0.02181 1754 50 H 3 S 0.52763 0.27618 1755 51 H 3 S 0.20567 0.11610 1756 52 H 3 S -0.00183 0.01570 1757 53 H 3 X 0.01706 0.02806 1758 54 H 3 Y 0.02540 0.03584 1759 55 H 3 Z 0.02273 0.03767 1760 56 H 3 X 0.03195 0.07230 1761 57 H 3 Y -0.00878 0.06432 1762 58 H 3 Z 0.03657 0.08266 1763 59 H 3 XX 0.00211 0.04902 1764 60 H 3 YY 0.00208 0.10086 1765 61 H 3 ZZ 0.00293 0.08430 1766 62 H 3 XY 0.00142 0.01716 1767 63 H 3 XZ 0.00433 0.00976 1768 64 H 3 YZ 0.00000 0.02181 1769 1770 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 1771 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1772 1773 1 2 3 1774 1775 1 5.3838126 1776 2 0.4388182 0.5155553 1777 3 0.4388182 -0.0850981 0.5155553 1778 1779 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 1780 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1781 1 O 6.261449 -0.261449 5.976496 0.023504 1782 2 H 0.869275 0.130725 1.011752 -0.011752 1783 3 H 0.869275 0.130725 1.011752 -0.011752 1784 1785 MULLIKEN SPHERICAL HARMONIC POPULATIONS 1786 ATOM S P D F G H I TOTAL 1787 1 O 1.63 4.61 0.02 0.00 0.00 0.00 0.00 6.26 1788 2 H 0.73 0.12 0.01 0.00 0.00 0.00 0.00 0.87 1789 3 H 0.73 0.12 0.01 0.00 0.00 0.00 0.00 0.87 1790 1791 --------------------- 1792 ELECTROSTATIC MOMENTS 1793 --------------------- 1794 1795 POINT 1 X Y Z (BOHR) CHARGE 1796 0.000000 0.000000 0.123987 0.00 (A.U.) 1797 DX DY DZ /D/ (DEBYE) 1798 0.000000 0.000000 1.920856 1.920856 1799 ...... END OF PROPERTY EVALUATION ...... 1800 STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.6 ( 0.0 MIN) 1801 TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 92.49% 1802 1145570 WORDS OF DYNAMIC MEMORY USED 1803 EXECUTION OF GAMESS TERMINATED NORMALLY Wed Jul 9 17:35:49 2014 1804 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. 1805 1806 ---------------------------------------- 1807 CPU timing information for all processes 1808 ======================================== 1809 0: 1.109 + 0.563 = 1.673 1810 ---------------------------------------- 1811 ddikick.x: exited gracefully. 1812----- accounting info ----- 1813Files used on the master node cab30 were: 1814-rw------- 1 mmorale mmorale 62244 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F05 1815-rw------- 1 mmorale mmorale 6480576 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F08 1816-rw------- 1 mmorale mmorale 553280 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F09 1817-rw------- 1 mmorale mmorale 2781200 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F10 1818-rw------- 1 mmorale mmorale 288424 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F11 1819-rw------- 1 mmorale mmorale 4256 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F12 1820-rw------- 1 mmorale mmorale 4000008 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F14 1821-rw------- 1 mmorale mmorale 180312 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F15 1822-rw------- 1 mmorale mmorale 72352 Jul 9 17:35 /var/tmp/mmorale//H2O.CASSCF.F16 1823Wed Jul 9 17:35:52 PDT 2014 18240.343u 0.089s 0:05.48 7.6% 0+0k 8136+1088io 18pf+0w 1825