----- GAMESS execution script 'rungms' ----- This job is running on host Bartus-MacBook-Pro.local under operating system Darwin at Tue Nov 22 10:16:14 CET 2022 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1024-blocks Used Available Capacity iused ifree %iused Mounted on /dev/disk3s5 482797652 301778432 162351028 66% 2747563 1623510280 0% /System/Volumes/Data GAMESS temporary binary files will be written to ./ GAMESS supplementary output files will be written to ./ Copying input file ./formic_acid_neutral.inp to your run's scratch directory... cp ./formic_acid_neutral.inp .//formic_acid_neutral.F05 unset echo .//ddikick.x .//gamess.30Jun2020R1.x formic_acid_neutral -ddi 1 1 localhost -scr ./ Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: .//gamess.30Jun2020R1.x formic_acid_neutral ******************************************************* * * * GAMESS VERSION = 30 JUN 2020 (R1) * * * * doi.org/10.1063/5.0005188 * * * **************** 64 BIT APPLE VERSION ***************** GAMESS HAS BEEN MADE POSSIBLE WITH IMPORTANT CONTRIBUTIONS FROM THE FOLLOWING INDIVIDUALS (IN ALPHABETICAL ORDER): IVANA ADAMOVIC, CHRISTINE AIKENS, TOMOKO AKAMA, YURI ALEXEEV, YURIKO AOKI, POOJA ARORA, TOSHIO ASADA, ANDREY ASADCHEV, KIM K. BALDRIDGE, PRADIPTA BANDYOPADHYAY, MARIA BARYSZ, ROB BELL, JONATHAN BENTZ, COLLEEN BERTONI, JERRY A. BOATZ, BRETT BODE, KURT BRORSEN, KURT R. BRORSEN, LAIMUTIS BYTAUTAS, CALEB CARLIN, LAURA CARRINGTON, GALINA CHABAN, BENOIT CHAMPAGNE, WEI CHEN, MAHITO CHIBA, DAN CHIPMAN, CHEOL HO CHOI, TANNER CULPITT, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, J. EMILIANO DEUSTUA, TIM DUDLEY, MICHEL DUPUIS, STEVEN T. ELBERT, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, CHRISTIAN FRIEDL, DAVID GARMER, IGOR S. GERASIMOV, KURT GLAESEMANN, MARK S. GORDON, JEFFREY GOUR, FENG LONG GU, EMILIE B. GUIDEZ, ANASTASIA GUNINA, SHARON HAMMES-SCHIFFER, MASATAKE HARUTA, KIMIHIKO HIRAO, YASUHIRO IKABATA, TZVETELIN IORDANOV, STEPHAN IRLE, KAZUYA ISHIMURA, JOE IVANIC, FRANK JENSEN, JAN H. JENSEN, VISVALDAS KAIRYS, MUNEAKI KAMIYA, MICHIO KATOUDA, NAOAKI KAWAKAMI, DAN KEMP, BERNARD KIRTMAN, KAZUO KITAURA, MARIUSZ KLOBUKOWSKI, MASATO KOBAYASHI, PRAKASHAN KORAMBATH, JACEK KORCHOWIEC, SHIRO KOSEKI, KAROL KOWALSKI, JIMMY KROMANN, STANISLAW KUCHARSKI, HENRY KURTZ, SAROM SOK LEANG, HUI LI, SHUHUA LI, WEI LI, JESSE LUTZ, ALEKSANDR O. LYKHIN, MARCIN MAKOWSKI, JOANI MATO, NIKITA MATSUNAGA, BENEDETTA MENNUCCI, GRANT MERRILL, NORIYUKI MINEZAWA, VLADIMIR MIRONOV, EISAKU MIYOSHI, JOHN A. MONTGOMERY JR., HIROTOSHI MORI, JONATHAN MULLIN, MONIKA MUSIAL, SHIGERU NAGASE, TAKESHI NAGATA, HIROMI NAKAI, TAKAHITO NAKAJIMA, YUYA NAKAJIMA, HARUYUKI NAKANO, HIROYA NAKATA, SEAN NEDD, HEATHER NETZLOFF, KIET A. NGUYEN, YOSHIO NISHIMOTO, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, ROBERTO PEVERATI, BUU PHAM, PIOTR PIECUCH, ANNA POMOGAEVA, DAVID POOLE, SPENCER PRUITT, OLIVIER QUINET, LUKE ROSKOP, KLAUS RUEDENBERG, ANDREW SAND, TOSAPORN SATTASATHUCHANA, NOZOMI SAWADA, MICHAEL W. SCHMIDT, PATRICK E. SCHNEIDER, JUNJI SEINO, PRACHI SHARMA, JUN SHEN, JIM SHOEMAKER, YINAN SHU, DEJUN SI, JONATHAN SKONE, LYUDMILA SLIPCHENKO, TONY SMITH, JIE SONG, MARK SPACKMAN, CASPER STEINMANN, WALT STEVENS, PEIFENG SU, SHUJUN SU, CHET SWALINA, TETSUYA TAKETSUGU, ZHEN TAO, NANDUN THELLAMUREGE SEIKEN TOKURA, JACOPO TOMASI, TSUGUKI TOUMA, TAKAO TSUNEDA, HIROAKI UMEDA, JORGE LUIS GALVEZ VALLEJO, YALI WANG, SIMON WEBB, AARON WEST, THERESA L. WINDUS, MARTA WLOCH, PENG XU, KIYOSHI YAGI, SUSUMU YANAGISAWA, YANG YANG, SOOHAENG YOO, TAKESHI YOSHIKAWA, FEDERICO ZAHARIEV, TOBY ZENG WHO ARE SUPPORTED BY THEIR INSTITUTION/UNIVERSITY/COMPANY/GROUP (IN ALPHABETICAL ORDER): EP ANALYTICS, FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX, INSTITUTE FOR MOLECULAR SCIENCE, IOWA STATE UNIVERSITY, JACKSON STATE UNIVERSITY, JOHANNES KEPLER UNIVERSITY LINZ, KYUSHU UNIVERSITY, MICHIGAN STATE UNIVERSITY, MIE UNIVERSITY, MOSCOW STATE UNIVERSITY, N. COPERNICUS UNIVERSITY, NAGOYA UNIVERSITY, NANJING UNIVERSITY, NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, NATIONAL INST. OF STANDARDS AND TECHNOLOGY, NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES, OSAKA PREFECTURE UNIVERSITY, PENNSYLVANIA STATE UNIVERSITY, TOKYO INSTITUTE OF TECHNOLOGY, UNIVERSITY OF AARHUS, UNIVERSITY OF ALBERTA, UNIVERSITY OF CALIFORNIA AT SANTA BARBARA, UNIVERSITY OF COPENHAGEN, UNIVERSITY OF IOWA, UNIVERSITY OF MEMPHIS, UNIVERSITY OF MINNESOTA, UNIVERSITY OF NEBRASKA, UNIVERSITY OF NEW ENGLAND, UNIVERSITY OF NOTRE DAME, UNIVERSITY OF PISA, UNIVERSITY OF SILESIA, UNIVERSITY OF TOKYO, UNIVERSITY OF ZURICH, WASEDA UNIVERSITY, YALE UNIVERSITY GAMESS SOFTWARE MANAGEMENT TEAM FOR THIS RELEASE: MARK S. GORDON (TEAM LEAD), BRETT BODE (SENIOR ADVISOR), GIUSEPPE BARCA, COLLEEN BERTONI, KRISTOPHER KEIPERT (ADVISOR), SAROM S. LEANG (DEVELOPMENT LEAD), BUU PHAM, JORGE LUIS GALVEZ VALLEJO (WEBSITE ADMINISTRATOR), PENG XU EXECUTION OF GAMESS BEGUN Tue Nov 22 10:16:14 2022 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. $END INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=HESSIAN NOSYM=1 DFTTYP=B3LYP $END INPUT CARD> $FORCE METHOD=SEMINUM VIBANL=.TRUE. $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>Title INPUT CARD>C1 INPUT CARD>O 8.0 -5.51543 2.39869 1.44697 INPUT CARD>C 6.0 -5.04693 1.49045 0.78582 INPUT CARD>O 8.0 -3.84512 0.92767 1.01301 INPUT CARD>H 1.0 -5.54828 1.02132 -0.07504 INPUT CARD>H 1.0 -3.64909 0.21549 0.37488 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N311 IGAUSS= 6 POLAR=POPN311 NDFUNC= 1 NFFUNC= 0 DIFFSP= T NPFUNC= 1 DIFFS= T BASNAM= RUN TITLE --------- Title THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 -10.4226514045 4.5328668295 2.7343768125 C 6.0 -9.5373147792 2.8165420984 1.4849844757 O 8.0 -7.2662231899 1.7530421070 1.9143113228 H 1.0 -10.4847289032 1.9300149458 -0.1418050381 H 1.0 -6.8957802045 0.4072170531 0.7084204783 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 O 4 H 5 H 1 O 0.0000000 1.2171736 * 2.2676324 * 2.0529836 * 3.0657730 2 C 1.2171736 * 0.0000000 1.3463595 * 1.1011425 * 1.9360659 * 3 O 2.2676324 * 1.3463595 * 0.0000000 2.0232096 * 0.9761342 * 4 H 2.0529836 * 1.1011425 * 2.0232096 * 0.0000000 2.1115664 * 5 H 3.0657730 1.9360659 * 0.9761342 * 2.1115664 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) O 1 S 1 8588.5000000 0.001895150083 1 S 2 1297.2300000 0.014385900631 1 S 3 299.2960000 0.070732003103 1 S 4 87.3771000 0.240001010530 1 S 5 25.6789000 0.594797026097 1 S 6 3.7400400 0.280802012320 2 L 7 42.1175000 0.113889012440 0.036511397380 2 L 8 9.6283700 0.920811100576 0.237152982984 2 L 9 2.8533200 -0.003274470358 0.819701941186 3 L 10 0.9056610 1.000000000000 1.000000000000 4 L 11 0.2556110 1.000000000000 1.000000000000 5 L 12 0.0845000 1.000000000000 1.000000000000 6 D 13 1.2920000 1.000000000000 C 7 S 14 4563.2400000 0.001966650249 7 S 15 682.0240000 0.015230601932 7 S 16 154.9730000 0.076126909656 7 S 17 44.4553000 0.260801033080 7 S 18 13.0290000 0.616462078191 7 S 19 1.8277300 0.221006028032 8 L 20 20.9642000 0.114660080729 0.040248692673 8 L 21 4.8033100 0.919999647749 0.237593956746 8 L 22 1.4593300 -0.003030682134 0.815853851473 9 L 23 0.4834560 1.000000000000 1.000000000000 10 L 24 0.1455850 1.000000000000 1.000000000000 11 L 25 0.0438000 1.000000000000 1.000000000000 12 D 26 0.6260000 1.000000000000 O 13 S 27 8588.5000000 0.001895150083 13 S 28 1297.2300000 0.014385900631 13 S 29 299.2960000 0.070732003103 13 S 30 87.3771000 0.240001010530 13 S 31 25.6789000 0.594797026097 13 S 32 3.7400400 0.280802012320 14 L 33 42.1175000 0.113889012440 0.036511397380 14 L 34 9.6283700 0.920811100576 0.237152982984 14 L 35 2.8533200 -0.003274470358 0.819701941186 15 L 36 0.9056610 1.000000000000 1.000000000000 16 L 37 0.2556110 1.000000000000 1.000000000000 17 L 38 0.0845000 1.000000000000 1.000000000000 18 D 39 1.2920000 1.000000000000 H 19 S 40 33.8650000 0.025493814541 19 S 41 5.0947900 0.190373108582 19 S 42 1.1587900 0.852161486043 20 S 43 0.3258400 1.000000000000 21 S 44 0.1027410 1.000000000000 22 S 45 0.0360000 1.000000000000 23 P 46 0.7500000 1.000000000000 H 24 S 47 33.8650000 0.025493814541 24 S 48 5.0947900 0.190373108582 24 S 49 1.1587900 0.852161486043 25 S 50 0.3258400 1.000000000000 26 S 51 0.1027410 1.000000000000 27 S 52 0.0360000 1.000000000000 28 P 53 0.7500000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 28 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 83 NUMBER OF ELECTRONS = 24 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 12 NUMBER OF OCCUPIED ORBITALS (BETA ) = 12 TOTAL NUMBER OF ATOMS = 5 THE NUCLEAR REPULSION ENERGY IS 69.3159004497 SELECTED MURRAY-HANDY-LAMING RADIAL GRID LEGACY BECKE'S FUZZY CELL METHOD SELECTED ORIGINAL BECKE'S PARTITION FUNCTION LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 96 NLEB0 = 302 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 1 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 mem22= 0 Using Gaussians for PCM contribution to MEP, params: 0.10000E+01 0.10000E-07 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 83 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 83 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=SEMINUM NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T HSSTYP=GENERAL THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 * * * EFFICIENCY NOTE * * * THIS CALCULATION CAN BE RUN WITH DIFFERENTIATION METHOD=ANALYTIC THIS MIGHT BE MORE ACCURATE AND/OR FASTER THAN YOUR CHOICE, BUT THE REQUESTED CALCULATION METHOD=SEMINUM IS PROCEEDING. 1 ATOM 0 ------------------- COORD 0 NUCLEAR COORDINATES ------------------- VIB 0 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 55032 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 12 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90802 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2074 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5929 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =12853 II,JST,KST,LST = 9 1 1 1 NREC = 4 INTLOC = 5224 II,JST,KST,LST = 10 1 1 1 NREC = 8 INTLOC = 1524 II,JST,KST,LST = 11 1 1 1 NREC = 13 INTLOC = 6388 II,JST,KST,LST = 12 1 1 1 NREC = 20 INTLOC = 9579 II,JST,KST,LST = 13 1 1 1 NREC = 35 INTLOC =10191 II,JST,KST,LST = 14 1 1 1 NREC = 38 INTLOC = 7418 II,JST,KST,LST = 15 1 1 1 NREC = 51 INTLOC =13217 II,JST,KST,LST = 16 1 1 1 NREC = 71 INTLOC = 6700 II,JST,KST,LST = 17 1 1 1 NREC = 96 INTLOC = 1185 II,JST,KST,LST = 18 1 1 1 NREC = 126 INTLOC = 1233 II,JST,KST,LST = 19 1 1 1 NREC = 180 INTLOC = 4480 II,JST,KST,LST = 20 1 1 1 NREC = 191 INTLOC = 1056 II,JST,KST,LST = 21 1 1 1 NREC = 202 INTLOC =11293 II,JST,KST,LST = 22 1 1 1 NREC = 214 INTLOC =14670 II,JST,KST,LST = 23 1 1 1 NREC = 227 INTLOC =10695 II,JST,KST,LST = 24 1 1 1 NREC = 268 INTLOC =10835 II,JST,KST,LST = 25 1 1 1 NREC = 281 INTLOC = 4537 II,JST,KST,LST = 26 1 1 1 NREC = 296 INTLOC =10342 II,JST,KST,LST = 27 1 1 1 NREC = 312 INTLOC =12192 II,JST,KST,LST = 28 1 1 1 NREC = 329 INTLOC = 8388 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684273 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 83.33% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 69.3159004497 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 278300 WORDS. EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.690E-08 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.0360000000 OF TYPE -S- ON ATOM NUMBER 4 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 8588.5000000000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -188.0322482540 -188.0322482540 0.319585703 1.122357556 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -188.7084358691 -0.6761876150 0.192068022 0.158707315 3 2 0 -188.7568109083 -0.0483750393 0.079334180 0.165743434 4 3 0 -188.8097751488 -0.0529642404 0.016138885 0.010985904 5 4 0 -188.8109309312 -0.0011557824 0.004093705 0.004519525 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -189.7043136229 -0.8933826917 0.057596713 0.110981143 7 6 0 -189.7271253777 -0.0228117547 0.069350628 0.034461352 8 7 0 -189.7221102611 0.0050151166 0.030886445 0.063737333 9 8 0 -189.7310188169 -0.0089085558 0.008051142 0.014952588 10 9 0 -189.7314337461 -0.0004149292 0.002354579 0.004457404 11 10 0 -189.7314709337 -0.0000371876 0.000608470 0.000899727 12 11 0 -189.7314742655 -0.0000033318 0.000076714 0.000136945 13 12 0 -189.7314743350 -0.0000000694 0.000012286 0.000021330 14 13 0 -189.7314743368 -0.0000000018 0.000002112 0.000003881 15 14 0 -189.7314743369 -0.0000000001 0.000000300 0.000000508 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 6.7 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7314743369 AFTER 15 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7606595188 TOTAL ELECTRON NUMBER = 23.9999959972 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -19.2006 -19.1378 -10.3270 -1.1234 -1.0414 A A A A A 1 O 1 S -0.000037 0.551765 -0.000094 -0.045896 -0.097904 2 O 1 S -0.000016 0.466337 -0.000169 -0.073434 -0.157496 3 O 1 X -0.000021 0.000655 0.000065 0.017451 0.024253 4 O 1 Y 0.000019 -0.001196 -0.000141 -0.027847 -0.050687 5 O 1 Z 0.000006 -0.000844 -0.000107 -0.018115 -0.038220 6 O 1 S -0.000004 0.020739 0.000449 0.210462 0.454445 7 O 1 X 0.000075 -0.000426 0.000215 0.027459 0.034682 8 O 1 Y -0.000082 0.000791 -0.000364 -0.041879 -0.073677 9 O 1 Z -0.000037 0.000563 -0.000246 -0.026393 -0.055954 10 O 1 S -0.000028 0.001950 0.000215 0.143412 0.311094 11 O 1 X 0.000088 0.000257 0.000020 0.011943 0.009608 12 O 1 Y 0.000002 -0.000475 -0.000241 -0.016432 -0.024961 13 O 1 Z 0.000064 -0.000337 -0.000248 -0.009539 -0.020454 14 O 1 S -0.000293 -0.000215 -0.004189 -0.020777 -0.042249 15 O 1 X -0.000035 0.000085 -0.000817 -0.001967 -0.000409 16 O 1 Y 0.000095 -0.000055 0.001647 0.005079 0.005180 17 O 1 Z 0.000079 -0.000000 0.001222 0.004153 0.005352 18 O 1 XX 0.000059 -0.005986 -0.000068 -0.001715 -0.007833 19 O 1 YY 0.000056 -0.006048 -0.000012 0.002624 0.003282 20 O 1 ZZ 0.000006 -0.006008 -0.000055 -0.002454 -0.002183 21 O 1 XY -0.000052 0.000038 -0.000063 -0.005637 -0.006025 22 O 1 XZ -0.000033 0.000043 -0.000033 -0.004281 -0.006053 23 O 1 YZ -0.000005 -0.000049 0.000082 0.004402 0.010544 24 C 2 S -0.000003 0.000021 0.563718 -0.061936 -0.036739 25 C 2 S 0.000000 -0.000072 0.459545 -0.095648 -0.057140 26 C 2 X -0.000103 0.000037 0.000843 0.031704 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-0.052418 83 H 5 Z 0.444256 -0.080870 0.013202 -0.008011 -0.043021 76 77 78 79 80 5.2913 5.5298 5.7086 6.2658 6.6237 A A A A A 1 O 1 S 0.004187 0.044103 -0.073169 -0.092201 -0.140594 2 O 1 S 0.013255 0.147711 -0.249442 -0.336377 -0.526771 3 O 1 X 0.300727 0.276543 -0.325033 0.011987 0.234696 4 O 1 Y -0.027830 -0.736392 0.466950 -0.111252 -0.392235 5 O 1 Z 0.179817 -0.608243 0.281117 -0.112702 -0.262906 6 O 1 S -0.078325 -0.527830 0.932861 1.177542 1.747121 7 O 1 X -0.408143 -0.453343 0.568705 -0.045340 -0.533711 8 O 1 Y 0.039383 1.184858 -0.838472 0.238831 0.918102 9 O 1 Z -0.242291 0.972805 -0.515215 0.228247 0.626317 10 O 1 S 0.267034 -1.261484 1.516078 0.929213 1.080641 11 O 1 X 0.338273 0.039369 -0.075215 0.092964 0.081611 12 O 1 Y -0.109590 -0.224535 0.022908 -0.111609 -0.194621 13 O 1 Z 0.117066 -0.216871 -0.027615 -0.056514 -0.154791 14 O 1 S 0.733371 1.498506 -0.972442 -0.402733 0.028974 15 O 1 X -0.045478 0.139134 0.105281 0.030966 0.048261 16 O 1 Y -0.215289 -0.125304 0.020609 0.016924 -0.087585 17 O 1 Z -0.266081 -0.039162 0.095985 0.040053 -0.061606 18 O 1 XX -0.012887 0.415661 -0.582856 -0.735809 -1.244796 19 O 1 YY 0.019736 0.167704 -0.390616 -0.820124 -1.464965 20 O 1 ZZ 0.061548 0.272241 -0.557221 -0.831708 -1.277617 21 O 1 XY 0.041866 0.147109 -0.175502 0.000898 0.205026 22 O 1 XZ 0.022358 0.107975 -0.156137 0.004322 0.172690 23 O 1 YZ 0.034102 -0.290035 0.173291 -0.100121 -0.212028 24 C 2 S -0.004861 -0.023664 0.003537 -0.018679 -0.022630 25 C 2 S -0.035906 0.013530 0.018519 0.008041 -0.025545 26 C 2 X 0.163995 -0.118070 -0.244768 -0.119193 0.198072 27 C 2 Y -0.101583 -0.049852 0.154292 0.017721 -0.189102 28 C 2 Z 0.004025 -0.136749 -0.003093 -0.063991 -0.067418 29 C 2 S 0.066441 0.115958 -0.229039 -0.100983 0.180311 30 C 2 X -0.571333 0.203497 0.956948 0.258651 -0.770290 31 C 2 Y 0.296353 0.611686 -0.776301 0.128681 0.961567 32 C 2 Z -0.076649 0.807908 -0.176280 0.320766 0.508330 33 C 2 S -0.355362 -0.545742 -0.394805 -0.481974 -0.260577 34 C 2 X 0.040862 0.021649 -0.220711 -0.203340 0.439302 35 C 2 Y -0.428323 -0.149811 -0.001577 -0.099854 -0.618716 36 C 2 Z -0.437613 -0.147921 -0.155925 -0.250748 -0.366445 37 C 2 S -0.117703 -0.538524 0.103328 0.972210 -0.045121 38 C 2 X 0.470682 0.133143 -0.296305 0.025667 -0.167211 39 C 2 Y -0.032326 -0.204303 0.274919 -0.087440 0.112404 40 C 2 Z 0.293674 -0.129329 0.092186 -0.077231 0.005507 41 C 2 XX -0.409971 0.396613 0.465540 0.246148 -0.413682 42 C 2 YY -0.158529 0.417316 -0.255682 0.167259 0.415962 43 C 2 ZZ 0.039372 -0.007007 -0.226108 -0.099879 0.197441 44 C 2 XY 0.305395 -0.550685 -0.092653 -0.323000 -0.120677 45 C 2 XZ 0.031671 -0.242947 0.240590 -0.144251 -0.386390 46 C 2 YZ 0.060959 0.196413 -0.439265 -0.001924 0.561021 47 O 3 S -0.043747 -0.000210 0.033276 -0.158868 0.084139 48 O 3 S -0.145273 0.000039 0.115550 -0.581124 0.314255 49 O 3 X 0.586241 -0.558967 -0.648893 -0.139577 0.268204 50 O 3 Y 0.465101 0.478217 0.657485 -0.059013 -0.134338 51 O 3 Z 0.915781 0.129922 0.262199 -0.161750 0.041184 52 O 3 S 0.417184 0.051138 -0.382641 2.094985 -1.117029 53 O 3 X -0.824174 0.863178 1.077731 0.275381 -0.550233 54 O 3 Y -0.682205 -0.760268 -1.096126 0.121017 0.243634 55 O 3 Z -1.318304 -0.224342 -0.439968 0.324115 -0.119282 56 O 3 S 1.713338 -0.075740 -0.422366 1.265760 -0.503105 57 O 3 X 0.080484 -0.186697 -0.171684 -0.163180 0.143449 58 O 3 Y 0.314262 0.137103 0.254173 0.123377 -0.074394 59 O 3 Z 0.398254 0.018774 0.156678 0.020262 0.019261 60 O 3 S -1.266923 0.321946 1.012621 -0.873120 0.018217 61 O 3 X 0.128029 0.163346 -0.092450 0.047245 0.020270 62 O 3 Y -0.234974 -0.234026 -0.124500 0.056873 0.067420 63 O 3 Z -0.166278 -0.140573 -0.200095 0.094909 0.087538 64 O 3 XX -0.216224 -0.223506 -0.069706 -1.403520 0.896590 65 O 3 YY -0.275558 0.131420 0.389114 -1.379451 0.786287 66 O 3 ZZ -0.346713 0.107710 0.437183 -1.361221 0.677526 67 O 3 XY -0.228380 0.058666 0.140596 0.092423 -0.174595 68 O 3 XZ 0.040001 -0.135798 -0.112950 -0.028873 -0.020252 69 O 3 YZ 0.215352 0.176040 0.260538 -0.106838 0.003840 70 H 4 S -0.071061 0.171570 0.060230 0.145294 0.032557 71 H 4 S -0.158705 0.278707 0.091275 0.166025 -0.041992 72 H 4 S -0.075300 -0.161552 -0.075559 -0.222430 -0.106798 73 H 4 S 0.477307 0.183485 -0.052693 -0.341920 -0.042482 74 H 4 X 0.010229 0.090497 0.080090 0.049330 -0.105960 75 H 4 Y -0.045852 0.117663 0.022111 0.085707 0.107788 76 H 4 Z -0.042756 0.191287 0.080022 0.127745 0.043278 77 H 5 S -0.202639 -0.151872 -0.262553 0.146390 0.031193 78 H 5 S -0.498139 -0.197044 -0.123171 0.128500 -0.226465 79 H 5 S 0.162390 -0.329775 -0.326151 0.204578 0.118490 80 H 5 S -0.205981 -0.162622 0.106574 -0.010192 0.093865 81 H 5 X 0.181993 0.051305 0.077679 -0.060169 0.076360 82 H 5 Y -0.405941 -0.260215 -0.349393 0.235895 -0.115860 83 H 5 Z -0.314645 -0.247357 -0.325985 0.214694 -0.072744 81 82 83 26.4780 55.2519 55.3947 A A A 1 O 1 S 0.011108 -1.013469 -2.090281 2 O 1 S 0.000639 1.184285 2.449063 3 O 1 X -0.009289 -0.000609 -0.011231 4 O 1 Y 0.019517 0.004295 0.020069 5 O 1 Z 0.014751 0.004248 0.013996 6 O 1 S -0.051801 -0.471531 -0.978273 7 O 1 X -0.003613 0.003438 0.044046 8 O 1 Y 0.001920 -0.015704 -0.080631 9 O 1 Z -0.000435 -0.014689 -0.056980 10 O 1 S -0.076580 -0.264957 -0.513860 11 O 1 X -0.016839 -0.034298 -0.015998 12 O 1 Y 0.053545 0.028904 0.049099 13 O 1 Z 0.046511 0.007494 0.042259 14 O 1 S 0.483608 0.115006 0.194616 15 O 1 X 0.089831 -0.004117 -0.014517 16 O 1 Y -0.198269 -0.002995 0.004037 17 O 1 Z -0.153022 -0.006135 -0.005749 18 O 1 XX 0.018246 0.243267 0.530817 19 O 1 YY 0.033055 0.250415 0.549223 20 O 1 ZZ 0.023332 0.254405 0.532803 21 O 1 XY -0.008677 0.003008 -0.018294 22 O 1 XZ -0.010676 0.001726 -0.014779 23 O 1 YZ 0.010628 0.008674 0.018342 24 C 2 S -2.117562 -0.011081 -0.012694 25 C 2 S 2.593580 0.017168 0.021862 26 C 2 X -0.012650 0.015042 -0.015112 27 C 2 Y 0.009770 -0.003104 0.016560 28 C 2 Z 0.001795 0.007131 0.007465 29 C 2 S -1.049138 0.023525 -0.013607 30 C 2 X 0.037844 -0.031659 0.058863 31 C 2 Y -0.056938 -0.014111 -0.091456 32 C 2 Z -0.035527 -0.037477 -0.058409 33 C 2 S -1.374991 0.137164 0.094082 34 C 2 X -0.049481 0.063374 -0.077143 35 C 2 Y 0.009495 0.022604 0.141777 36 C 2 Z -0.024239 0.068879 0.100404 37 C 2 S -0.642156 -0.313268 -0.045150 38 C 2 X -0.023234 -0.024876 0.093946 39 C 2 Y 0.138153 0.032571 -0.067380 40 C 2 Z 0.134124 0.018067 -0.007695 41 C 2 XX 0.751182 -0.029533 0.048324 42 C 2 YY 0.718332 -0.011139 -0.048302 43 C 2 ZZ 0.729992 0.024402 -0.016702 44 C 2 XY -0.024084 0.041537 0.021164 45 C 2 XZ 0.033086 0.018149 0.048885 46 C 2 YZ 0.034259 0.009989 -0.066377 47 O 3 S 0.004090 -2.089084 1.015009 48 O 3 S -0.001295 2.444040 -1.190584 49 O 3 X -0.001132 0.008491 -0.011017 50 O 3 Y -0.002078 0.003110 0.002749 51 O 3 Z -0.003052 0.009317 -0.004705 52 O 3 S 0.017054 -0.986423 0.485267 53 O 3 X 0.050074 -0.028709 0.038041 54 O 3 Y -0.014708 -0.011995 -0.006064 55 O 3 Z 0.018979 -0.033113 0.019979 56 O 3 S -0.199232 -0.463100 0.211327 57 O 3 X 0.066124 0.054656 -0.026398 58 O 3 Y 0.025295 -0.039041 -0.002889 59 O 3 Z 0.073729 -0.004303 -0.021589 60 O 3 S 0.833945 0.320090 -0.137026 61 O 3 X -0.214141 -0.021232 0.019574 62 O 3 Y -0.072133 -0.012545 -0.020677 63 O 3 Z -0.228122 -0.028487 -0.008828 64 O 3 XX -0.019199 0.522897 -0.268531 65 O 3 YY 0.004643 0.524660 -0.268772 66 O 3 ZZ 0.008597 0.521818 -0.257141 67 O 3 XY 0.024224 -0.009605 0.015360 68 O 3 XZ -0.012435 0.000921 0.006456 69 O 3 YZ -0.013550 0.013222 -0.005555 70 H 4 S -0.033063 -0.016887 -0.006663 71 H 4 S -0.112480 -0.039706 0.008578 72 H 4 S 0.254260 0.063984 0.034175 73 H 4 S 0.163601 0.098642 0.045196 74 H 4 X -0.035455 -0.011413 0.018800 75 H 4 Y -0.031431 -0.011893 -0.021477 76 H 4 Z -0.058980 -0.020918 -0.010239 77 H 5 S 0.004563 -0.019893 0.001280 78 H 5 S 0.109817 -0.007709 0.019361 79 H 5 S -0.366105 -0.072384 0.004822 80 H 5 S 0.127218 0.011715 -0.050455 81 H 5 X -0.027059 0.006665 -0.014355 82 H 5 Y 0.030834 -0.040319 0.025656 83 H 5 Z 0.014651 -0.039224 0.017893 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 6.73 TOTAL CPU TIME = 6.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.1 SECONDS, CPU UTILIZATION IS 96.63% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -396.4954648208 TWO ELECTRON ENERGY = 137.4480900342 NUCLEAR REPULSION ENERGY = 69.3159004497 ------------------ TOTAL ENERGY = -189.7314743369 ELECTRON-ELECTRON POTENTIAL ENERGY = 137.4480900342 NUCLEUS-ELECTRON POTENTIAL ENERGY = -585.4188278496 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 69.3159004497 ------------------ TOTAL POTENTIAL ENERGY = -378.6548373657 TOTAL KINETIC ENERGY = 188.9233630288 VIRIAL RATIO (V/T) = 2.0042774557 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000018 2.000033 -0.000927 0.281662 1.128899 2 0.000029 -0.000007 2.002159 0.493798 0.430358 3 1.999894 0.000001 -0.001146 1.117641 0.385144 4 -0.000029 -0.000030 -0.000210 -0.013190 -0.000828 5 0.000124 0.000003 0.000123 0.120089 0.056427 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.166419 0.130740 1.341363 0.403567 0.357149 2 0.618015 0.847842 0.313775 0.699221 0.239533 3 0.842868 0.486095 0.340106 0.885867 1.117393 4 0.122783 0.378331 0.002310 0.002931 0.160200 5 0.249916 0.156991 0.002445 0.008414 0.125725 11 12 2.000000 2.000000 1 0.968322 1.499699 2 0.146319 0.175553 3 0.873659 0.077605 4 0.000513 0.224791 5 0.011187 0.022351 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.08476 1.03225 2 O 1 S 0.90249 0.93031 3 O 1 X 0.34762 0.34890 4 O 1 Y 0.29304 0.28954 5 O 1 Z 0.32166 0.32150 6 O 1 S 1.03546 0.57250 7 O 1 X 0.71143 0.69167 8 O 1 Y 0.61985 0.59548 9 O 1 Z 0.66739 0.64604 10 O 1 S 0.89020 0.40059 11 O 1 X 0.52124 0.48877 12 O 1 Y 0.37576 0.41861 13 O 1 Z 0.45494 0.45947 14 O 1 S 0.01286 0.11650 15 O 1 X 0.03047 0.09803 16 O 1 Y 0.00327 0.09132 17 O 1 Z 0.00928 0.09327 18 O 1 XX -0.00962 0.19292 19 O 1 YY 0.00033 0.19741 20 O 1 ZZ -0.00612 0.19382 21 O 1 XY 0.00348 0.00480 22 O 1 XZ 0.00245 0.00321 23 O 1 YZ 0.00468 0.00698 24 C 2 S 1.10475 1.04539 25 C 2 S 0.87818 0.90782 26 C 2 X 0.19642 0.19119 27 C 2 Y 0.20631 0.20148 28 C 2 Z 0.21217 0.20486 29 C 2 S 0.79414 0.40614 30 C 2 X 0.45239 0.42612 31 C 2 Y 0.44680 0.41760 32 C 2 Z 0.46850 0.43213 33 C 2 S 0.38849 0.18520 34 C 2 X 0.12387 0.20681 35 C 2 Y 0.16166 0.21773 36 C 2 Z 0.21284 0.24309 37 C 2 S 0.07027 0.05720 38 C 2 X 0.03293 0.03088 39 C 2 Y 0.02462 0.03253 40 C 2 Z 0.02412 0.02738 41 C 2 XX 0.02961 0.18220 42 C 2 YY 0.01958 0.16342 43 C 2 ZZ 0.01059 0.15283 44 C 2 XY 0.04858 0.09152 45 C 2 XZ 0.03189 0.05834 46 C 2 YZ 0.02788 0.05261 47 O 3 S 1.08466 1.03176 48 O 3 S 0.90257 0.93012 49 O 3 X 0.31796 0.31640 50 O 3 Y 0.31595 0.31499 51 O 3 Z 0.34375 0.34483 52 O 3 S 1.02208 0.55729 53 O 3 X 0.67360 0.63583 54 O 3 Y 0.66904 0.63220 55 O 3 Z 0.71425 0.68510 56 O 3 S 0.79579 0.36489 57 O 3 X 0.41010 0.42852 58 O 3 Y 0.45481 0.44329 59 O 3 Z 0.50834 0.48889 60 O 3 S -0.10168 0.09639 61 O 3 X -0.00083 0.09417 62 O 3 Y 0.01383 0.09059 63 O 3 Z 0.00322 0.09813 64 O 3 XX 0.00015 0.18931 65 O 3 YY -0.00233 0.18793 66 O 3 ZZ -0.00801 0.18219 67 O 3 XY 0.00196 0.00309 68 O 3 XZ 0.00223 0.00300 69 O 3 YZ 0.00369 0.00504 70 H 4 S 0.27545 0.26766 71 H 4 S 0.49177 0.40737 72 H 4 S 0.09482 0.14802 73 H 4 S -0.00714 0.03581 74 H 4 X 0.00531 0.01526 75 H 4 Y 0.00535 0.01335 76 H 4 Z 0.01202 0.02624 77 H 5 S 0.26356 0.26094 78 H 5 S 0.36594 0.31367 79 H 5 S 0.06213 0.08485 80 H 5 S -0.00409 0.02543 81 H 5 X 0.01733 0.03554 82 H 5 Y 0.02596 0.05813 83 H 5 Z 0.02297 0.05546 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 8.0094968 2 0.4313768 4.9686136 3 -0.1212088 0.1328093 8.0769897 4 -0.0591500 0.4004346 -0.1526181 0.6913259 5 0.0163940 0.0333605 0.1891565 -0.0024189 0.5173023 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.276909 -0.276909 8.193883 -0.193883 2 C 5.966595 0.033405 5.934458 0.065542 3 O 8.125129 -0.125129 8.123930 -0.123930 4 H 0.877573 0.122427 0.913709 0.086291 5 H 0.753794 0.246206 0.834020 0.165980 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.217 2.028 1 3 2.268 -0.068 2 3 1.346 1.088 2 4 1.101 0.954 2 5 1.936 0.051 3 4 2.023 -0.064 3 5 0.976 0.886 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.035 2.035 -0.000 2 C 4.121 4.121 0.000 3 O 1.842 1.842 -0.000 4 H 0.934 0.934 -0.000 5 H 0.978 0.978 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -9.018411 2.971311 2.015982 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.734547 -3.064578 -2.822036 4.230258 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.1 SECONDS, CPU UTILIZATION IS 96.63% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.1 SECONDS, CPU UTILIZATION IS 96.49% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.91 TOTAL CPU TIME = 7.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.1 SECONDS, CPU UTILIZATION IS 96.65% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 94520 WORDS. USING 984682 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 81688 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 8.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.4 SECONDS, CPU UTILIZATION IS 96.55% THE VIB 0 GRADIENT RMS = 1.37704707E-02 THE VIB 0 GEOMETRY GRADIENT IS UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019219303 0.031050221 0.020368761 2 C 0.015478433 -0.021589076 -0.012665919 3 O -0.007232477 0.001524421 -0.003419295 4 H 0.005595657 -0.002740194 0.000914681 5 H 0.005377691 -0.008245371 -0.005198228 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -189.7314743369 -1.921930322E-02 3.105022054E-02 2.036876108E-02 1.547843282E-02-2.158907552E-02 -1.266591881E-02-7.232477397E-03 1.524420595E-03-3.419295395E-03 5.595656660E-03 -2.740194303E-03 9.146810680E-04 5.377691143E-03-8.245371316E-03-5.198227937E-03 7.345467843E-01-3.064577813E+00-2.822035937E+00 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.412651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.4 SECONDS, CPU UTILIZATION IS 96.55% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5686541 380 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.5 SECONDS, CPU UTILIZATION IS 96.60% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7316443807 -189.7316443807 0.001064625 0.001215283 2 1 0 -189.7316565127 -0.0000121320 0.000608536 0.000456319 3 2 0 -189.7316559685 0.0000005443 0.000324784 0.000857838 4 3 0 -189.7316570658 -0.0000010973 0.000135422 0.000279316 5 4 0 -189.7316572200 -0.0000001542 0.000037023 0.000040807 6 5 0 -189.7316572254 -0.0000000055 0.000008528 0.000013783 7 6 0 -189.7316572261 -0.0000000006 0.000001235 0.000001858 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.5 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7316572261 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7621428368 TOTAL ELECTRON NUMBER = 23.9999984568 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.57 TOTAL CPU TIME = 12.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.2 SECONDS, CPU UTILIZATION IS 96.75% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.2 SECONDS, CPU UTILIZATION IS 96.75% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.90 TOTAL CPU TIME = 13.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.2 SECONDS, CPU UTILIZATION IS 96.75% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 14.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.5 SECONDS, CPU UTILIZATION IS 96.69% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.017334533 0.028977218 0.019122285 2 C 0.013798402 -0.020137258 -0.011684051 3 O -0.007538426 0.002091560 -0.003086309 4 H 0.005753320 -0.002740370 0.000875554 5 H 0.005321238 -0.008191150 -0.005227479 $VIB IVIB= 1 IATOM= 1 ICOORD= 1 E= -189.7316572261 -1.733453337E-02 2.897721807E-02 1.912228523E-02 1.379840209E-02-2.013725815E-02 -1.168405127E-02-7.538426473E-03 2.091559849E-03-3.086308824E-03 5.753319946E-03 -2.740369626E-03 8.755535952E-04 5.321237802E-03-8.191150135E-03-5.227478730E-03 7.178874523E-01-3.058644476E+00-2.820563005E+00 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.422651 4.542867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.5 SECONDS, CPU UTILIZATION IS 96.69% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5681844 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 14.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.6 SECONDS, CPU UTILIZATION IS 96.79% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7311245292 -189.7311245292 0.001441867 0.001616168 2 1 0 -189.7311402948 -0.0000157656 0.000969886 0.000604293 3 2 0 -189.7311397289 0.0000005660 0.000430615 0.001070635 4 3 0 -189.7311414356 -0.0000017068 0.000187448 0.000392842 5 4 0 -189.7311417508 -0.0000003151 0.000046817 0.000043281 6 5 0 -189.7311417579 -0.0000000071 0.000011580 0.000016406 7 6 0 -189.7311417587 -0.0000000008 0.000002562 0.000004855 8 7 0 -189.7311417588 -0.0000000001 0.000000260 0.000000550 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7311417588 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7578871739 TOTAL ELECTRON NUMBER = 23.9999963764 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 5.22 TOTAL CPU TIME = 19.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 96.75% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 96.75% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.91 TOTAL CPU TIME = 20.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.0 SECONDS, CPU UTILIZATION IS 96.80% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 20.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.3 SECONDS, CPU UTILIZATION IS 96.76% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.021246512 0.035444315 0.023222875 2 C 0.016831521 -0.025576208 -0.015137359 3 O -0.006712795 0.001186684 -0.003529475 4 H 0.005716139 -0.002853606 0.000645842 5 H 0.005411646 -0.008201185 -0.005201883 $VIB IVIB= 1 IATOM= 1 ICOORD= 2 E= -189.7311417588 -2.124651160E-02 3.544431456E-02 2.322287498E-02 1.683152082E-02-2.557620792E-02 -1.513735895E-02-6.712795007E-03 1.186683574E-03-3.529475379E-03 5.716139371E-03 -2.853605658E-03 6.458422587E-04 5.411646416E-03-8.201184555E-03-5.201882910E-03 7.438610216E-01-3.086088386E+00-2.828524593E+00 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.422651 4.532867 2.744377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.3 SECONDS, CPU UTILIZATION IS 96.76% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5683782 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 20.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.4 SECONDS, CPU UTILIZATION IS 96.78% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7312423096 -189.7312423096 0.001200136 0.001152864 2 1 0 -189.7312564436 -0.0000141340 0.000713460 0.000351045 3 2 0 -189.7312561749 0.0000002687 0.000352720 0.000711135 4 3 0 -189.7312569320 -0.0000007570 0.000127934 0.000333995 5 4 0 -189.7312571372 -0.0000002053 0.000037359 0.000029868 6 5 0 -189.7312571415 -0.0000000043 0.000006266 0.000005764 7 6 0 -189.7312571416 -0.0000000001 0.000002499 0.000005101 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7312571416 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7586814307 TOTAL ELECTRON NUMBER = 23.9999986655 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.61 TOTAL CPU TIME = 25.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.2 SECONDS, CPU UTILIZATION IS 96.76% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 25.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.2 SECONDS, CPU UTILIZATION IS 96.79% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.89 TOTAL CPU TIME = 26.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 27.1 SECONDS, CPU UTILIZATION IS 96.76% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 26.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 96.76% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.020445075 0.033920757 0.023101463 2 C 0.016375942 -0.024034812 -0.015544165 3 O -0.006946182 0.001441920 -0.003210789 4 H 0.005687942 -0.003092407 0.000806549 5 H 0.005327374 -0.008235458 -0.005153059 $VIB IVIB= 1 IATOM= 1 ICOORD= 3 E= -189.7312571416 -2.044507520E-02 3.392075725E-02 2.310146343E-02 1.637594172E-02-2.403481213E-02 -1.554416490E-02-6.946182497E-03 1.441920128E-03-3.210788742E-03 5.687941938E-03 -3.092406970E-03 8.065487167E-04 5.327374035E-03-8.235458281E-03-5.153058505E-03 7.397420415E-01-3.073465950E+00-2.837639381E+00 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.527315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 26.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 96.76% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684472 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 26.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 27.6 SECONDS, CPU UTILIZATION IS 96.81% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7312613784 -189.7312613784 0.001625107 0.001657261 2 1 0 -189.7312896965 -0.0000283180 0.001180433 0.001267923 3 2 0 -189.7312858605 0.0000038360 0.000556795 0.002112135 4 3 0 -189.7312925799 -0.0000067195 0.000147795 0.000345638 5 4 0 -189.7312928147 -0.0000002348 0.000054319 0.000110921 6 5 0 -189.7312928487 -0.0000000340 0.000004287 0.000004405 7 6 0 -189.7312928488 -0.0000000001 0.000002145 0.000002322 8 7 0 -189.7312928488 -0.0000000000 0.000000527 0.000000568 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7312928488 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7606290393 TOTAL ELECTRON NUMBER = 23.9999958319 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 5.25 TOTAL CPU TIME = 32.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 33.0 SECONDS, CPU UTILIZATION IS 96.76% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 32.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 33.0 SECONDS, CPU UTILIZATION IS 96.79% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.90 TOTAL CPU TIME = 32.9 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 34.0 SECONDS, CPU UTILIZATION IS 96.79% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 33.2 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.3 SECONDS, CPU UTILIZATION IS 96.79% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.020903101 0.032425903 0.021274955 2 C 0.020837911 -0.023309141 -0.012173826 3 O -0.009785739 0.002397008 -0.003962080 4 H 0.004540055 -0.003238065 0.000082738 5 H 0.005310874 -0.008275705 -0.005221788 $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -189.7312928488 -2.090310063E-02 3.242590258E-02 2.127495536E-02 2.083791121E-02-2.330914096E-02 -1.217382613E-02-9.785739469E-03 2.397007690E-03-3.962079931E-03 4.540055224E-03 -3.238064784E-03 8.273834297E-05 5.310873668E-03-8.275704530E-03-5.221787647E-03 7.731917429E-01-3.083675758E+00-2.821131427E+00 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.826542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 33.2 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.3 SECONDS, CPU UTILIZATION IS 96.79% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684444 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 33.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.4 SECONDS, CPU UTILIZATION IS 96.78% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7316295443 -189.7316295443 0.001460001 0.001653976 2 1 0 -189.7316558083 -0.0000262640 0.001449797 0.001328603 3 2 0 -189.7316514676 0.0000043407 0.000669416 0.002190916 4 3 0 -189.7316594858 -0.0000080182 0.000119552 0.000302779 5 4 0 -189.7316596716 -0.0000001857 0.000030210 0.000021731 6 5 0 -189.7316596743 -0.0000000027 0.000006778 0.000006671 7 6 0 -189.7316596745 -0.0000000002 0.000001584 0.000002459 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7316596745 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7616662197 TOTAL ELECTRON NUMBER = 23.9999933539 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.62 TOTAL CPU TIME = 37.9 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 39.2 SECONDS, CPU UTILIZATION IS 96.79% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 37.9 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 39.2 SECONDS, CPU UTILIZATION IS 96.76% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.89 TOTAL CPU TIME = 38.8 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 40.1 SECONDS, CPU UTILIZATION IS 96.76% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 39.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.5 SECONDS, CPU UTILIZATION IS 96.76% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.017745585 0.026975592 0.017848688 2 C 0.013756938 -0.015462843 -0.009335366 3 O -0.006824901 0.000595664 -0.003683233 4 H 0.005144147 -0.003687229 0.000263727 5 H 0.005669401 -0.008421185 -0.005093817 $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -189.7316596745 -1.774558452E-02 2.697559240E-02 1.784868781E-02 1.375693754E-02-1.546284312E-02 -9.335366004E-03-6.824901003E-03 5.956642511E-04-3.683232512E-03 5.144146828E-03 -3.687228745E-03 2.637274232E-04 5.669401153E-03-8.421184792E-03-5.093816718E-03 7.161901975E-01-3.035298970E+00-2.811384614E+00 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.494984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 39.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.5 SECONDS, CPU UTILIZATION IS 96.76% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684275 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 39.3 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.6 SECONDS, CPU UTILIZATION IS 96.80% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7315453648 -189.7315453648 0.001248728 0.001321540 2 1 0 -189.7315700433 -0.0000246785 0.001064797 0.000675637 3 2 0 -189.7315673836 0.0000026597 0.000584124 0.001367666 4 3 0 -189.7315714796 -0.0000040960 0.000129518 0.000296940 5 4 0 -189.7315716174 -0.0000001378 0.000054779 0.000061410 6 5 0 -189.7315716383 -0.0000000208 0.000011013 0.000005868 7 6 0 -189.7315716386 -0.0000000003 0.000003633 0.000002680 8 7 0 -189.7315716386 -0.0000000001 0.000000235 0.000000455 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7315716386 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7617254473 TOTAL ELECTRON NUMBER = 23.9999917925 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 5.26 TOTAL CPU TIME = 44.5 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 46.0 SECONDS, CPU UTILIZATION IS 96.78% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 44.5 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 46.0 SECONDS, CPU UTILIZATION IS 96.76% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.89 TOTAL CPU TIME = 45.4 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 47.0 SECONDS, CPU UTILIZATION IS 96.78% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 45.8 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 47.3 SECONDS, CPU UTILIZATION IS 96.79% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.018229528 0.028505047 0.017474047 2 C 0.015929643 -0.018284030 -0.006788833 3 O -0.008237690 0.001562751 -0.004501339 4 H 0.004825942 -0.003412734 -0.000999972 5 H 0.005711633 -0.008371035 -0.005183903 $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -189.7315716386 -1.822952815E-02 2.850504709E-02 1.747404687E-02 1.592964304E-02-1.828402967E-02 -6.788833115E-03-8.237689905E-03 1.562751110E-03-4.501339046E-03 4.825941782E-03 -3.412733931E-03-9.999718797E-04 5.711633227E-03-8.371034592E-03-5.183902825E-03 7.363016046E-01-3.054415383E+00-2.802070821E+00 1 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.256223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 45.8 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 47.3 SECONDS, CPU UTILIZATION IS 96.79% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5682197 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 45.9 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 47.4 SECONDS, CPU UTILIZATION IS 96.79% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7315118397 -189.7315118397 0.001730886 0.001169178 2 1 0 -189.7315279045 -0.0000160648 0.000718971 0.000506629 3 2 0 -189.7315274706 0.0000004338 0.000373238 0.000722634 4 3 0 -189.7315285284 -0.0000010577 0.000122571 0.000333414 5 4 0 -189.7315287259 -0.0000001975 0.000040383 0.000028062 6 5 0 -189.7315287303 -0.0000000044 0.000009527 0.000008788 7 6 0 -189.7315287306 -0.0000000003 0.000002142 0.000003221 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.5 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7315287306 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7589323803 TOTAL ELECTRON NUMBER = 23.9999949687 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.57 TOTAL CPU TIME = 50.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 52.1 SECONDS, CPU UTILIZATION IS 96.82% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 50.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 52.1 SECONDS, CPU UTILIZATION IS 96.82% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.89 TOTAL CPU TIME = 51.4 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.1 SECONDS, CPU UTILIZATION IS 96.81% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 51.7 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.4 SECONDS, CPU UTILIZATION IS 96.82% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019520667 0.031570458 0.020657049 2 C 0.013012293 -0.021197219 -0.013661226 3 O -0.003659590 -0.000323970 -0.003100547 4 H 0.005312743 -0.002567731 0.000758622 5 H 0.004855221 -0.007481538 -0.004653898 $VIB IVIB= 1 IATOM= 3 ICOORD= 1 E= -189.7315287306 -1.952066668E-02 3.157045828E-02 2.065704920E-02 1.301229300E-02-2.119721904E-02 -1.366122565E-02-3.659590175E-03-3.239696438E-04-3.100546742E-03 5.312742981E-03 -2.567731182E-03 7.586216740E-04 4.855220874E-03-7.481538414E-03-4.653898486E-03 7.044074090E-01-3.050647708E+00-2.820674000E+00 1 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.763042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 51.7 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.4 SECONDS, CPU UTILIZATION IS 96.82% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5685710 380 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 51.8 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.5 SECONDS, CPU UTILIZATION IS 96.80% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7314265856 -189.7314265856 0.000961368 0.001324894 2 1 0 -189.7314398246 -0.0000132390 0.000686220 0.000591198 3 2 0 -189.7314396188 0.0000002058 0.000388696 0.000697544 4 3 0 -189.7314407805 -0.0000011617 0.000081243 0.000142251 5 4 0 -189.7314408268 -0.0000000463 0.000033905 0.000092747 6 5 0 -189.7314408407 -0.0000000138 0.000010539 0.000017220 7 6 0 -189.7314408414 -0.0000000008 0.000002747 0.000002867 8 7 0 -189.7314408415 -0.0000000001 0.000000237 0.000000260 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7314408415 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7603428728 TOTAL ELECTRON NUMBER = 23.9999958898 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 5.24 TOTAL CPU TIME = 57.1 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 58.9 SECONDS, CPU UTILIZATION IS 96.81% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 57.1 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 58.9 SECONDS, CPU UTILIZATION IS 96.79% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.91 TOTAL CPU TIME = 58.0 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 59.9 SECONDS, CPU UTILIZATION IS 96.81% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 58.3 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 60.2 SECONDS, CPU UTILIZATION IS 96.81% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.018654045 0.030711882 0.020284947 2 C 0.016333243 -0.022523373 -0.012624367 3 O -0.009108043 0.005154766 -0.001043472 4 H 0.005607512 -0.002594732 0.000850188 5 H 0.005821334 -0.010748543 -0.007467296 $VIB IVIB= 1 IATOM= 3 ICOORD= 2 E= -189.7314408415 -1.865404483E-02 3.071188165E-02 2.028494707E-02 1.633324271E-02-2.252337257E-02 -1.262436718E-02-9.108043254E-03 5.154765788E-03-1.043471538E-03 5.607511599E-03 -2.594731661E-03 8.501879521E-04 5.821333770E-03-1.074854321E-02-7.467296300E-03 7.441921539E-01-3.080095084E+00-2.820973061E+00 1 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.924311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 58.3 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 60.2 SECONDS, CPU UTILIZATION IS 96.81% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684381 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 58.4 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 60.3 SECONDS, CPU UTILIZATION IS 96.80% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7314804195 -189.7314804195 0.001446401 0.000819858 2 1 0 -189.7314923120 -0.0000118925 0.000751096 0.000337130 3 2 0 -189.7314918892 0.0000004228 0.000389544 0.000508834 4 3 0 -189.7314929959 -0.0000011066 0.000062679 0.000128971 5 4 0 -189.7314930173 -0.0000000215 0.000031170 0.000082090 6 5 0 -189.7314930318 -0.0000000145 0.000004168 0.000008193 7 6 0 -189.7314930320 -0.0000000002 0.000001213 0.000001413 8 7 0 -189.7314930320 -0.0000000000 0.000000464 0.000000371 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7314930320 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7590948538 TOTAL ELECTRON NUMBER = 23.9999958045 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 5.25 TOTAL CPU TIME = 63.7 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 65.8 SECONDS, CPU UTILIZATION IS 96.79% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 63.7 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 65.8 SECONDS, CPU UTILIZATION IS 96.81% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.90 TOTAL CPU TIME = 64.6 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 66.7 SECONDS, CPU UTILIZATION IS 96.81% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 64.9 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 67.0 SECONDS, CPU UTILIZATION IS 96.79% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.018887388 0.030939028 0.020579739 2 C 0.014943493 -0.021849558 -0.013754348 3 O -0.006896513 0.003902016 -0.000342704 4 H 0.005262614 -0.002691723 0.000946714 5 H 0.005577794 -0.010299762 -0.007429402 $VIB IVIB= 1 IATOM= 3 ICOORD= 3 E= -189.7314930320 -1.888738842E-02 3.093902755E-02 2.057973897E-02 1.494349292E-02-2.184955802E-02 -1.375434761E-02-6.896512779E-03 3.902016109E-03-3.427041943E-04 5.262614257E-03 -2.691723322E-03 9.467144942E-04 5.577794021E-03-1.029976231E-02-7.429401655E-03 7.312169825E-01-3.060507023E+00-2.830257213E+00 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.474729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 64.9 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 67.0 SECONDS, CPU UTILIZATION IS 96.79% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684462 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 65.0 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 67.2 SECONDS, CPU UTILIZATION IS 96.80% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7314103898 -189.7314103898 0.000607756 0.000473000 2 1 0 -189.7314121187 -0.0000017289 0.000284877 0.000276363 3 2 0 -189.7314120289 0.0000000898 0.000191501 0.000420745 4 3 0 -189.7314123796 -0.0000003507 0.000056554 0.000088048 5 4 0 -189.7314123973 -0.0000000177 0.000017337 0.000032036 6 5 0 -189.7314123996 -0.0000000023 0.000003992 0.000004021 7 6 0 -189.7314123997 -0.0000000001 0.000000678 0.000000962 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7314123997 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7613940662 TOTAL ELECTRON NUMBER = 23.9999939024 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.57 TOTAL CPU TIME = 69.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 71.9 SECONDS, CPU UTILIZATION IS 96.80% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 69.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 71.9 SECONDS, CPU UTILIZATION IS 96.82% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.89 TOTAL CPU TIME = 70.5 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 72.8 SECONDS, CPU UTILIZATION IS 96.81% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 70.8 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 73.1 SECONDS, CPU UTILIZATION IS 96.81% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019062800 0.031171031 0.020460716 2 C 0.014425334 -0.022047022 -0.013459688 3 O -0.007517023 0.001537478 -0.003754243 4 H 0.006778423 -0.002397979 0.001963916 5 H 0.005376065 -0.008263508 -0.005210701 $VIB IVIB= 1 IATOM= 4 ICOORD= 1 E= -189.7314123997 -1.906279959E-02 3.117103137E-02 2.046071613E-02 1.442533410E-02-2.204702209E-02 -1.345968784E-02-7.517022838E-03 1.537477907E-03-3.754243484E-03 6.778422860E-03 -2.397979001E-03 1.963916135E-03 5.376065469E-03-8.263508182E-03-5.210700933E-03 7.344871617E-01-3.064531371E+00-2.823966760E+00 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.940015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 70.8 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 73.1 SECONDS, CPU UTILIZATION IS 96.81% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684445 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 71.0 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 73.3 SECONDS, CPU UTILIZATION IS 96.81% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7314951631 -189.7314951631 0.000383780 0.000411496 2 1 0 -189.7314969989 -0.0000018358 0.000357699 0.000364939 3 2 0 -189.7314966818 0.0000003172 0.000197790 0.000531248 4 3 0 -189.7314973127 -0.0000006310 0.000043127 0.000064719 5 4 0 -189.7314973228 -0.0000000100 0.000015404 0.000016909 6 5 0 -189.7314973241 -0.0000000013 0.000004457 0.000005462 7 6 0 -189.7314973243 -0.0000000001 0.000000824 0.000001111 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7314973243 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7613303256 TOTAL ELECTRON NUMBER = 23.9999986005 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.57 TOTAL CPU TIME = 75.5 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 78.0 SECONDS, CPU UTILIZATION IS 96.81% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 75.5 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 78.0 SECONDS, CPU UTILIZATION IS 96.81% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.89 TOTAL CPU TIME = 76.4 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 78.9 SECONDS, CPU UTILIZATION IS 96.82% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 76.7 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 79.3 SECONDS, CPU UTILIZATION IS 96.81% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019218409 0.030937040 0.020013603 2 C 0.014974149 -0.022533411 -0.013361787 3 O -0.007060421 0.001670581 -0.003371402 4 H 0.005937779 -0.001837730 0.001902772 5 H 0.005366902 -0.008236480 -0.005183187 $VIB IVIB= 1 IATOM= 4 ICOORD= 2 E= -189.7314973243 -1.921840865E-02 3.093703989E-02 2.001360335E-02 1.497414901E-02-2.253341119E-02 -1.336178652E-02-7.060420677E-03 1.670580719E-03-3.371402208E-03 5.937778782E-03 -1.837729764E-03 1.902772121E-03 5.366901534E-03-8.236479660E-03-5.183186739E-03 7.338749917E-01-3.064559473E+00-2.825508587E+00 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.131805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 76.7 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 79.3 SECONDS, CPU UTILIZATION IS 96.81% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684551 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 76.9 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 79.4 SECONDS, CPU UTILIZATION IS 96.81% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7314512888 -189.7314512888 0.000702071 0.000826176 2 1 0 -189.7314545970 -0.0000033082 0.000589909 0.000416953 3 2 0 -189.7314543742 0.0000002228 0.000234560 0.000555938 4 3 0 -189.7314550626 -0.0000006884 0.000064565 0.000136730 5 4 0 -189.7314550959 -0.0000000333 0.000028192 0.000049305 6 5 0 -189.7314551004 -0.0000000045 0.000007057 0.000009024 7 6 0 -189.7314551008 -0.0000000004 0.000000848 0.000001258 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.5 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7314551008 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7619100236 TOTAL ELECTRON NUMBER = 23.9999976762 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.59 TOTAL CPU TIME = 81.5 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 84.1 SECONDS, CPU UTILIZATION IS 96.83% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 81.5 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 84.1 SECONDS, CPU UTILIZATION IS 96.83% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.89 TOTAL CPU TIME = 82.4 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 85.1 SECONDS, CPU UTILIZATION IS 96.83% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 82.7 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 85.4 SECONDS, CPU UTILIZATION IS 96.81% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019258399 0.030779059 0.020260481 2 C 0.014623018 -0.022261405 -0.014621247 3 O -0.007391464 0.001460269 -0.003386265 4 H 0.006654015 -0.001742502 0.002949604 5 H 0.005372829 -0.008235421 -0.005202573 $VIB IVIB= 1 IATOM= 4 ICOORD= 3 E= -189.7314551008 -1.925839945E-02 3.077905946E-02 2.026048123E-02 1.462301832E-02-2.226140549E-02 -1.462124722E-02-7.391463538E-03 1.460268576E-03-3.386265483E-03 6.654015321E-03 -1.742501621E-03 2.949604448E-03 5.372829347E-03-8.235420926E-03-5.202572981E-03 7.318304094E-01-3.067557437E+00-2.824392386E+00 1 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.885780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 82.7 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 85.4 SECONDS, CPU UTILIZATION IS 96.83% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5683629 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 82.8 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 85.5 SECONDS, CPU UTILIZATION IS 96.83% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7314138401 -189.7314138401 0.000844367 0.000441434 2 1 0 -189.7314170385 -0.0000031984 0.000341066 0.000256532 3 2 0 -189.7314167650 0.0000002735 0.000209911 0.000480683 4 3 0 -189.7314171986 -0.0000004336 0.000045042 0.000075909 5 4 0 -189.7314172098 -0.0000000111 0.000014089 0.000032895 6 5 0 -189.7314172122 -0.0000000024 0.000002571 0.000002706 7 6 0 -189.7314172122 -0.0000000000 0.000000713 0.000000626 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7314172122 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7602004143 TOTAL ELECTRON NUMBER = 23.9999971373 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.59 TOTAL CPU TIME = 87.4 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 90.3 SECONDS, CPU UTILIZATION IS 96.83% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 87.4 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 90.3 SECONDS, CPU UTILIZATION IS 96.83% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.89 TOTAL CPU TIME = 88.3 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 91.2 SECONDS, CPU UTILIZATION IS 96.83% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 88.6 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 91.5 SECONDS, CPU UTILIZATION IS 96.83% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019277028 0.031084365 0.020315973 2 C 0.015414364 -0.021297343 -0.012333520 3 O -0.007764272 0.001986359 -0.003204750 4 H 0.005594810 -0.002752140 0.000908846 5 H 0.006032127 -0.009021242 -0.005686550 $VIB IVIB= 1 IATOM= 5 ICOORD= 1 E= -189.7314172122 -1.927702833E-02 3.108436526E-02 2.031597322E-02 1.541436374E-02-2.129734274E-02 -1.233352004E-02-7.764272218E-03 1.986359030E-03-3.204749590E-03 5.594809549E-03 -2.752139570E-03 9.088462573E-04 6.032127252E-03-9.021241979E-03-5.686549852E-03 7.427951971E-01-3.065398889E+00-2.823796049E+00 1 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.417217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 88.6 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 91.5 SECONDS, CPU UTILIZATION IS 96.83% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5685090 380 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 88.8 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 91.7 SECONDS, CPU UTILIZATION IS 96.84% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7315376340 -189.7315376340 0.000872281 0.000849308 2 1 0 -189.7315426141 -0.0000049801 0.000720087 0.000538411 3 2 0 -189.7315420452 0.0000005689 0.000361815 0.000843197 4 3 0 -189.7315433966 -0.0000013515 0.000087426 0.000157901 5 4 0 -189.7315434438 -0.0000000472 0.000025704 0.000064504 6 5 0 -189.7315434540 -0.0000000102 0.000002728 0.000004611 7 6 0 -189.7315434541 -0.0000000001 0.000000279 0.000000684 8 7 0 -189.7315434541 -0.0000000000 0.000000142 0.000000084 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7315434541 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7620815237 TOTAL ELECTRON NUMBER = 23.9999959714 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 5.25 TOTAL CPU TIME = 94.0 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 97.1 SECONDS, CPU UTILIZATION IS 96.82% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 94.0 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 97.1 SECONDS, CPU UTILIZATION IS 96.83% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.90 TOTAL CPU TIME = 94.9 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 98.0 SECONDS, CPU UTILIZATION IS 96.83% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 95.2 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 98.4 SECONDS, CPU UTILIZATION IS 96.83% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019164464 0.031094051 0.020379668 2 C 0.015447698 -0.021765153 -0.012792523 3 O -0.006452131 -0.001024785 -0.005541965 4 H 0.005576389 -0.002730199 0.000925174 5 H 0.004592508 -0.005573914 -0.002970355 $VIB IVIB= 1 IATOM= 5 ICOORD= 2 E= -189.7315434541 -1.916446361E-02 3.109405143E-02 2.037966815E-02 1.544769818E-02-2.176515333E-02 -1.279252293E-02-6.452131105E-03-1.024784764E-03-5.541964690E-03 5.576388864E-03 -2.730199182E-03 9.251742802E-04 4.592507667E-03-5.573914146E-03-2.970354806E-03 7.344887052E-01-3.056577486E+00-2.823689355E+00 1 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.718420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 95.2 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 98.4 SECONDS, CPU UTILIZATION IS 96.83% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684618 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 95.4 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 98.5 SECONDS, CPU UTILIZATION IS 96.82% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7315097665 -189.7315097665 0.000880531 0.000768762 2 1 0 -189.7315146224 -0.0000048559 0.000614905 0.000433152 3 2 0 -189.7315141113 0.0000005111 0.000318520 0.000720212 4 3 0 -189.7315151198 -0.0000010085 0.000071772 0.000128853 5 4 0 -189.7315151508 -0.0000000310 0.000021899 0.000057975 6 5 0 -189.7315151588 -0.0000000080 0.000003079 0.000004416 7 6 0 -189.7315151588 -0.0000000000 0.000000762 0.000000692 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7315151588 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7618882914 TOTAL ELECTRON NUMBER = 23.9999957409 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.59 TOTAL CPU TIME = 100.0 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 103.2 SECONDS, CPU UTILIZATION IS 96.84% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 100.0 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 103.2 SECONDS, CPU UTILIZATION IS 96.84% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.89 TOTAL CPU TIME = 100.8 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 104.1 SECONDS, CPU UTILIZATION IS 96.84% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 101.2 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 104.5 SECONDS, CPU UTILIZATION IS 96.84% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019249599 0.031046186 0.020412821 2 C 0.015455286 -0.021484706 -0.012650185 3 O -0.006672917 -0.000814789 -0.005672853 4 H 0.005582996 -0.002725694 0.000909899 5 H 0.004884233 -0.006020998 -0.002999681 $VIB IVIB= 1 IATOM= 5 ICOORD= 3 E= -189.7315151588 -1.924959873E-02 3.104618583E-02 2.041282058E-02 1.545528609E-02-2.148470556E-02 -1.265018482E-02-6.672916556E-03-8.147890879E-04-5.672853222E-03 5.582996013E-03 -2.725693641E-03 9.098988525E-04 4.884233180E-03-6.020997539E-03-2.999681388E-03 7.336194852E-01-3.066778753E+00-2.815586792E+00 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.432651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 101.2 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 104.5 SECONDS, CPU UTILIZATION IS 96.84% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5681950 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 101.3 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 104.6 SECONDS, CPU UTILIZATION IS 96.85% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7312597781 -189.7312597781 0.001053077 0.001203748 2 1 0 -189.7312718548 -0.0000120767 0.000623448 0.000469722 3 2 0 -189.7312712605 0.0000005943 0.000331247 0.000886085 4 3 0 -189.7312724207 -0.0000011602 0.000138622 0.000279483 5 4 0 -189.7312725760 -0.0000001553 0.000036930 0.000040483 6 5 0 -189.7312725816 -0.0000000056 0.000008661 0.000013854 7 6 0 -189.7312725822 -0.0000000006 0.000001238 0.000001875 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7312725822 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7591696749 TOTAL ELECTRON NUMBER = 23.9999935181 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.57 TOTAL CPU TIME = 105.9 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 109.3 SECONDS, CPU UTILIZATION IS 96.85% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 105.9 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 109.3 SECONDS, CPU UTILIZATION IS 96.85% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.90 TOTAL CPU TIME = 106.8 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 110.2 SECONDS, CPU UTILIZATION IS 96.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 107.1 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 110.6 SECONDS, CPU UTILIZATION IS 96.86% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.021106677 0.033098664 0.021601080 2 C 0.017162396 -0.023021940 -0.013635425 3 O -0.006928130 0.000963258 -0.003749727 4 H 0.005438880 -0.002741357 0.000952820 5 H 0.005433531 -0.008298626 -0.005168748 $VIB IVIB= 2 IATOM= 1 ICOORD= 1 E= -189.7312725822 -2.110667742E-02 3.309866409E-02 2.160107952E-02 1.716239632E-02-2.302194023E-02 -1.363542468E-02-6.928130365E-03 9.632584732E-04-3.749726719E-03 5.438880016E-03 -2.741356812E-03 9.528196730E-04 5.433531445E-03-8.298625521E-03-5.168747789E-03 7.512261639E-01-3.070525930E+00-2.823525129E+00 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.422651 4.522867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 107.1 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 110.6 SECONDS, CPU UTILIZATION IS 96.86% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5686769 380 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 107.2 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 110.7 SECONDS, CPU UTILIZATION IS 96.86% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7317451487 -189.7317451487 0.001440021 0.001552055 2 1 0 -189.7317610578 -0.0000159091 0.000962040 0.000606366 3 2 0 -189.7317605661 0.0000004917 0.000427770 0.001063082 4 3 0 -189.7317622023 -0.0000016362 0.000183983 0.000398492 5 4 0 -189.7317625150 -0.0000003127 0.000047113 0.000043403 6 5 0 -189.7317625220 -0.0000000070 0.000011292 0.000016231 7 6 0 -189.7317625228 -0.0000000008 0.000002588 0.000005001 8 7 0 -189.7317625229 -0.0000000001 0.000000256 0.000000539 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7317625229 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7634492990 TOTAL ELECTRON NUMBER = 23.9999955975 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 5.26 TOTAL CPU TIME = 112.5 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 116.2 SECONDS, CPU UTILIZATION IS 96.85% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 112.5 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 116.2 SECONDS, CPU UTILIZATION IS 96.85% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.89 TOTAL CPU TIME = 113.4 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.1 SECONDS, CPU UTILIZATION IS 96.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 113.7 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.4 SECONDS, CPU UTILIZATION IS 96.85% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.017123553 0.026566146 0.017419236 2 C 0.014062508 -0.017513594 -0.010105048 3 O -0.007756605 0.001863802 -0.003307421 4 H 0.005474473 -0.002626712 0.001187515 5 H 0.005343177 -0.008289643 -0.005194282 $VIB IVIB= 2 IATOM= 1 ICOORD= 2 E= -189.7317625229 -1.712355297E-02 2.656614623E-02 1.741923642E-02 1.406250770E-02-1.751359356E-02 -1.010504821E-02-7.756604820E-03 1.863802440E-03-3.307421427E-03 5.474473472E-03 -2.626711909E-03 1.187515225E-03 5.343176612E-03-8.289643200E-03-5.194282005E-03 7.251854789E-01-3.043035794E+00-2.815486978E+00 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.422651 4.532867 2.724377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 113.7 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.4 SECONDS, CPU UTILIZATION IS 96.85% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684925 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 113.9 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.6 SECONDS, CPU UTILIZATION IS 96.85% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7316491949 -189.7316491949 0.001205149 0.001115389 2 1 0 -189.7316634207 -0.0000142258 0.000701357 0.000341034 3 2 0 -189.7316631988 0.0000002219 0.000347765 0.000686054 4 3 0 -189.7316639031 -0.0000007043 0.000123952 0.000333184 5 4 0 -189.7316641055 -0.0000002024 0.000037548 0.000030041 6 5 0 -189.7316641098 -0.0000000043 0.000006152 0.000005708 7 6 0 -189.7316641099 -0.0000000001 0.000002486 0.000005067 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7316641099 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7626382218 TOTAL ELECTRON NUMBER = 23.9999931771 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.59 TOTAL CPU TIME = 118.5 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 122.3 SECONDS, CPU UTILIZATION IS 96.86% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 118.5 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 122.3 SECONDS, CPU UTILIZATION IS 96.86% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.90 TOTAL CPU TIME = 119.3 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 123.2 SECONDS, CPU UTILIZATION IS 96.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 119.7 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 123.5 SECONDS, CPU UTILIZATION IS 96.86% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.017965699 0.028117619 0.017618911 2 C 0.014552558 -0.019084258 -0.009769312 3 O -0.007518694 0.001605126 -0.003629882 4 H 0.005503373 -0.002383272 0.001023674 5 H 0.005428462 -0.008255215 -0.005243391 $VIB IVIB= 2 IATOM= 1 ICOORD= 3 E= -189.7316641099 -1.796569856E-02 2.811761935E-02 1.761891106E-02 1.455255793E-02-1.908425835E-02 -9.769312428E-03-7.518693967E-03 1.605126342E-03-3.629881514E-03 5.503372567E-03 -2.383271987E-03 1.023674138E-03 5.428462039E-03-8.255215361E-03-5.243391256E-03 7.293696663E-01-3.055665552E+00-2.806438639E+00 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.547315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 119.7 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 123.5 SECONDS, CPU UTILIZATION IS 96.86% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684094 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 119.8 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 123.7 SECONDS, CPU UTILIZATION IS 96.86% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7315713670 -189.7315713670 0.001620623 0.001614727 2 1 0 -189.7315996334 -0.0000282664 0.001183528 0.001205640 3 2 0 -189.7315959020 0.0000037314 0.000564449 0.002014717 4 3 0 -189.7316024516 -0.0000065497 0.000148733 0.000336742 5 4 0 -189.7316026829 -0.0000002313 0.000053525 0.000108850 6 5 0 -189.7316027167 -0.0000000338 0.000004757 0.000004720 7 6 0 -189.7316027168 -0.0000000001 0.000002325 0.000002289 8 7 0 -189.7316027169 -0.0000000000 0.000000497 0.000000592 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7316027169 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7606992145 TOTAL ELECTRON NUMBER = 23.9999964576 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 5.23 TOTAL CPU TIME = 125.0 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 129.1 SECONDS, CPU UTILIZATION IS 96.87% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 125.0 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 129.1 SECONDS, CPU UTILIZATION IS 96.88% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.90 TOTAL CPU TIME = 125.9 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 130.0 SECONDS, CPU UTILIZATION IS 96.88% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 126.2 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 130.3 SECONDS, CPU UTILIZATION IS 96.87% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.017539676 0.029657076 0.019450679 2 C 0.010216312 -0.019911395 -0.013142849 3 O -0.004766059 0.000702425 -0.002893705 4 H 0.006648988 -0.002235692 0.001761551 5 H 0.005440435 -0.008212414 -0.005175676 $VIB IVIB= 2 IATOM= 2 ICOORD= 1 E= -189.7316027169 -1.753967566E-02 2.965707620E-02 1.945067871E-02 1.021631181E-02-1.991139541E-02 -1.314284944E-02-4.766059253E-03 7.024247474E-04-2.893704716E-03 6.648988065E-03 -2.235691733E-03 1.761551319E-03 5.440435032E-03-8.212413810E-03-5.175675881E-03 6.958830744E-01-3.045490973E+00-2.822898486E+00 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.806542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 126.3 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 130.3 SECONDS, CPU UTILIZATION IS 96.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684259 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 126.4 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 130.5 SECONDS, CPU UTILIZATION IS 96.87% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7311981516 -189.7311981516 0.001462860 0.001652728 2 1 0 -189.7312241930 -0.0000260414 0.001459843 0.001319476 3 2 0 -189.7312196700 0.0000045230 0.000674274 0.002176460 4 3 0 -189.7312279594 -0.0000082894 0.000116969 0.000296576 5 4 0 -189.7312281434 -0.0000001840 0.000029018 0.000022539 6 5 0 -189.7312281460 -0.0000000026 0.000006588 0.000006288 7 6 0 -189.7312281462 -0.0000000002 0.000001249 0.000001944 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7312281462 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7596619624 TOTAL ELECTRON NUMBER = 23.9999987361 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.60 TOTAL CPU TIME = 131.0 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 135.2 SECONDS, CPU UTILIZATION IS 96.88% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 131.0 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 135.2 SECONDS, CPU UTILIZATION IS 96.87% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.90 TOTAL CPU TIME = 131.9 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 136.1 SECONDS, CPU UTILIZATION IS 96.88% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 132.2 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 136.5 SECONDS, CPU UTILIZATION IS 96.88% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.020630982 0.035037937 0.022799772 2 C 0.017153407 -0.027632626 -0.015920472 3 O -0.007657063 0.002460041 -0.003158360 4 H 0.006053058 -0.001796060 0.001579685 5 H 0.005081580 -0.008069292 -0.005300624 $VIB IVIB= 2 IATOM= 2 ICOORD= 2 E= -189.7312281462 -2.063098170E-02 3.503793721E-02 2.279977157E-02 1.715340669E-02-2.763262639E-02 -1.592047212E-02-7.657062655E-03 2.460041213E-03-3.158360176E-03 6.053057828E-03 -1.796060459E-03 1.579684924E-03 5.081579837E-03-8.069291571E-03-5.300624202E-03 7.528303548E-01-3.093625595E+00-2.832604040E+00 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.474984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 132.2 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 136.5 SECONDS, CPU UTILIZATION IS 96.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684330 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 132.3 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 136.6 SECONDS, CPU UTILIZATION IS 96.87% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7312919267 -189.7312919267 0.001236874 0.001307284 2 1 0 -189.7313164424 -0.0000245156 0.001080402 0.000695623 3 2 0 -189.7313136293 0.0000028131 0.000591524 0.001399960 4 3 0 -189.7313179443 -0.0000043150 0.000132972 0.000294447 5 4 0 -189.7313180851 -0.0000001407 0.000055528 0.000062784 6 5 0 -189.7313181066 -0.0000000215 0.000011181 0.000006003 7 6 0 -189.7313181069 -0.0000000003 0.000003630 0.000002887 8 7 0 -189.7313181070 -0.0000000001 0.000000228 0.000000447 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7313181070 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7595871299 TOTAL ELECTRON NUMBER = 23.9999999125 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 5.23 TOTAL CPU TIME = 137.6 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 142.0 SECONDS, CPU UTILIZATION IS 96.88% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 137.6 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 142.0 SECONDS, CPU UTILIZATION IS 96.89% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.90 TOTAL CPU TIME = 138.5 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 142.9 SECONDS, CPU UTILIZATION IS 96.88% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 138.8 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 143.3 SECONDS, CPU UTILIZATION IS 96.88% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.020181544 0.033537070 0.023247018 2 C 0.014960433 -0.024868532 -0.018574456 3 O -0.006225303 0.001480792 -0.002330546 4 H 0.006401681 -0.002031584 0.002872114 5 H 0.005044733 -0.008117746 -0.005214130 $VIB IVIB= 2 IATOM= 2 ICOORD= 3 E= -189.7313181070 -2.018154382E-02 3.353707028E-02 2.324701845E-02 1.496043296E-02-2.486853223E-02 -1.857445619E-02-6.225303038E-03 1.480791616E-03-2.330545516E-03 6.401681076E-03 -2.031583852E-03 2.872113603E-03 5.044732820E-03-8.117745823E-03-5.214130351E-03 7.328401978E-01-3.074555257E+00-2.841714409E+00 1 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.276223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 138.8 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 143.3 SECONDS, CPU UTILIZATION IS 96.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5686274 380 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 138.9 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 143.4 SECONDS, CPU UTILIZATION IS 96.88% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7313666792 -189.7313666792 0.001738471 0.001170267 2 1 0 -189.7313828566 -0.0000161774 0.000730005 0.000511605 3 2 0 -189.7313824372 0.0000004194 0.000378761 0.000722116 4 3 0 -189.7313834943 -0.0000010570 0.000124246 0.000342507 5 4 0 -189.7313836965 -0.0000002023 0.000040579 0.000028478 6 5 0 -189.7313837010 -0.0000000045 0.000009566 0.000008747 7 6 0 -189.7313837013 -0.0000000004 0.000002148 0.000003227 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7313837013 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7623981313 TOTAL ELECTRON NUMBER = 23.9999971185 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.59 TOTAL CPU TIME = 143.5 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 148.1 SECONDS, CPU UTILIZATION IS 96.89% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 143.5 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 148.1 SECONDS, CPU UTILIZATION IS 96.89% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.90 TOTAL CPU TIME = 144.4 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 149.0 SECONDS, CPU UTILIZATION IS 96.89% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 144.7 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 149.4 SECONDS, CPU UTILIZATION IS 96.89% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.018914434 0.030526445 0.020079612 2 C 0.018030117 -0.022030123 -0.011650449 3 O -0.010907965 0.003435656 -0.003752463 4 H 0.005881566 -0.002914191 0.001074746 5 H 0.005910716 -0.009017786 -0.005751445 $VIB IVIB= 2 IATOM= 3 ICOORD= 1 E= -189.7313837013 -1.891443356E-02 3.052644456E-02 2.007961178E-02 1.803011700E-02-2.203012338E-02 -1.165044866E-02-1.090796538E-02 3.435655932E-03-3.752463441E-03 5.881565950E-03 -2.914191492E-03 1.074745549E-03 5.910715999E-03-9.017785626E-03-5.751445228E-03 7.647289213E-01-3.078563459E+00-2.823369466E+00 1 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.743042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 144.7 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 149.4 SECONDS, CPU UTILIZATION IS 96.89% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5682852 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 144.9 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 149.5 SECONDS, CPU UTILIZATION IS 96.89% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7314570770 -189.7314570770 0.000959465 0.001335331 2 1 0 -189.7314703043 -0.0000132273 0.000686224 0.000592936 3 2 0 -189.7314700979 0.0000002064 0.000389957 0.000688189 4 3 0 -189.7314712629 -0.0000011651 0.000081184 0.000140253 5 4 0 -189.7314713097 -0.0000000468 0.000034013 0.000091629 6 5 0 -189.7314713236 -0.0000000139 0.000010539 0.000016942 7 6 0 -189.7314713244 -0.0000000008 0.000002744 0.000002930 8 7 0 -189.7314713244 -0.0000000000 0.000000236 0.000000257 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7314713244 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7609796584 TOTAL ELECTRON NUMBER = 23.9999962854 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 5.23 TOTAL CPU TIME = 150.1 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 154.9 SECONDS, CPU UTILIZATION IS 96.89% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 150.1 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 154.9 SECONDS, CPU UTILIZATION IS 96.88% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.89 TOTAL CPU TIME = 151.0 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 155.8 SECONDS, CPU UTILIZATION IS 96.88% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 151.3 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 156.2 SECONDS, CPU UTILIZATION IS 96.88% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019780115 0.031388765 0.020451670 2 C 0.014638899 -0.020659050 -0.012706340 3 O -0.005350429 -0.002147899 -0.005869689 4 H 0.005582040 -0.002884963 0.000978517 5 H 0.004909604 -0.005696853 -0.002854159 $VIB IVIB= 2 IATOM= 3 ICOORD= 2 E= -189.7314713244 -1.978011484E-02 3.138876525E-02 2.045166975E-02 1.463889933E-02-2.065905024E-02 -1.270633950E-02-5.350428550E-03-2.147898547E-03-5.869688529E-03 5.582039973E-03 -2.884963329E-03 9.785170273E-04 4.909604078E-03-5.696853136E-03-2.854158744E-03 7.247777640E-01-3.048864233E+00-2.823083136E+00 1 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.904311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 151.3 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 156.2 SECONDS, CPU UTILIZATION IS 96.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684371 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 151.4 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 156.3 SECONDS, CPU UTILIZATION IS 96.88% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7314121428 -189.7314121428 0.001453639 0.000822937 2 1 0 -189.7314240785 -0.0000119357 0.000737119 0.000341037 3 2 0 -189.7314236833 0.0000003952 0.000384301 0.000496704 4 3 0 -189.7314247466 -0.0000010632 0.000059859 0.000126058 5 4 0 -189.7314247676 -0.0000000211 0.000030490 0.000081317 6 5 0 -189.7314247816 -0.0000000140 0.000004249 0.000008477 7 6 0 -189.7314247818 -0.0000000002 0.000001285 0.000001419 8 7 0 -189.7314247818 -0.0000000000 0.000000456 0.000000353 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7314247818 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7622167271 TOTAL ELECTRON NUMBER = 23.9999959928 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 5.27 TOTAL CPU TIME = 156.7 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 161.8 SECONDS, CPU UTILIZATION IS 96.88% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 156.7 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 161.8 SECONDS, CPU UTILIZATION IS 96.88% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.91 TOTAL CPU TIME = 157.6 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 162.7 SECONDS, CPU UTILIZATION IS 96.88% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 157.9 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 163.0 SECONDS, CPU UTILIZATION IS 96.88% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019552572 0.031161010 0.020159711 2 C 0.016011418 -0.021325100 -0.011584254 3 O -0.007551887 -0.000921572 -0.006513194 4 H 0.005930997 -0.002788094 0.000881861 5 H 0.005162044 -0.006126244 -0.002944124 $VIB IVIB= 2 IATOM= 3 ICOORD= 3 E= -189.7314247818 -1.955257223E-02 3.116101003E-02 2.015971087E-02 1.601141842E-02-2.132510025E-02 -1.158425408E-02-7.551887435E-03-9.215717351E-04-6.513194265E-03 5.930996922E-03 -2.788093879E-03 8.818614690E-04 5.162044323E-03-6.126244170E-03-2.944123994E-03 7.377565951E-01-3.068546456E+00-2.813734949E+00 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.494729 1.930015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 157.9 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 163.0 SECONDS, CPU UTILIZATION IS 96.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684065 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 158.1 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 163.2 SECONDS, CPU UTILIZATION IS 96.87% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7315224421 -189.7315224421 0.000606242 0.000594168 2 1 0 -189.7315241699 -0.0000017278 0.000283567 0.000280714 3 2 0 -189.7315240810 0.0000000889 0.000191039 0.000427980 4 3 0 -189.7315244308 -0.0000003498 0.000056583 0.000086623 5 4 0 -189.7315244482 -0.0000000173 0.000017257 0.000031413 6 5 0 -189.7315244506 -0.0000000024 0.000003970 0.000003987 7 6 0 -189.7315244507 -0.0000000001 0.000000677 0.000000979 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7315244507 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7599205433 TOTAL ELECTRON NUMBER = 23.9999982793 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.58 TOTAL CPU TIME = 162.6 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 167.9 SECONDS, CPU UTILIZATION IS 96.89% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 162.6 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 167.9 SECONDS, CPU UTILIZATION IS 96.88% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.90 TOTAL CPU TIME = 163.5 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 168.8 SECONDS, CPU UTILIZATION IS 96.89% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 163.8 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 169.1 SECONDS, CPU UTILIZATION IS 96.89% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019375886 0.030930195 0.020277670 2 C 0.016534535 -0.021138363 -0.011884137 3 O -0.006951070 0.001512226 -0.003087801 4 H 0.004413265 -0.003076962 -0.000119881 5 H 0.005379155 -0.008227096 -0.005185852 $VIB IVIB= 2 IATOM= 4 ICOORD= 1 E= -189.7315244507 -1.937588596E-02 3.093019536E-02 2.027767046E-02 1.653453523E-02-2.113836349E-02 -1.188413654E-02-6.951069639E-03 1.512226295E-03-3.087801270E-03 4.413265131E-03 -3.076961971E-03-1.198805956E-04 5.379155235E-03-8.227096192E-03-5.185852061E-03 7.346251324E-01-3.064597871E+00-2.820072108E+00 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.920015 -0.141805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 163.8 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 169.1 SECONDS, CPU UTILIZATION IS 96.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684085 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 164.0 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 169.2 SECONDS, CPU UTILIZATION IS 96.89% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7314401482 -189.7314401482 0.000386860 0.000430287 2 1 0 -189.7314419845 -0.0000018363 0.000359493 0.000367867 3 2 0 -189.7314416683 0.0000003163 0.000197336 0.000536636 4 3 0 -189.7314422969 -0.0000006286 0.000043308 0.000065721 5 4 0 -189.7314423070 -0.0000000101 0.000015329 0.000016893 6 5 0 -189.7314423084 -0.0000000014 0.000004494 0.000005491 7 6 0 -189.7314423085 -0.0000000002 0.000000824 0.000001104 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7314423085 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7599833458 TOTAL ELECTRON NUMBER = 23.9999934805 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.58 TOTAL CPU TIME = 168.6 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 174.0 SECONDS, CPU UTILIZATION IS 96.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 168.6 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 174.0 SECONDS, CPU UTILIZATION IS 96.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.89 TOTAL CPU TIME = 169.5 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 174.9 SECONDS, CPU UTILIZATION IS 96.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 169.8 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 175.2 SECONDS, CPU UTILIZATION IS 96.90% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019220025 0.031163510 0.020721573 2 C 0.015977052 -0.020641902 -0.011979790 3 O -0.007403632 0.001378168 -0.003466499 4 H 0.005258090 -0.003645407 -0.000062104 5 H 0.005388514 -0.008254370 -0.005213180 $VIB IVIB= 2 IATOM= 4 ICOORD= 2 E= -189.7314423085 -1.922002456E-02 3.116351032E-02 2.072157273E-02 1.597705208E-02-2.064190152E-02 -1.197978997E-02-7.403631803E-03 1.378168233E-03-3.466498997E-03 5.258089996E-03 -3.645407150E-03-6.210377247E-05 5.388514287E-03-8.254369889E-03-5.213179983E-03 7.352472099E-01-3.064554731E+00-2.818523916E+00 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.151805 5 H -6.895780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 169.8 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 175.2 SECONDS, CPU UTILIZATION IS 96.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684056 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 169.9 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 175.4 SECONDS, CPU UTILIZATION IS 96.89% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7314696217 -189.7314696217 0.000701679 0.000702755 2 1 0 -189.7314729060 -0.0000032843 0.000587845 0.000417387 3 2 0 -189.7314726856 0.0000002204 0.000234468 0.000561152 4 3 0 -189.7314733643 -0.0000006786 0.000064107 0.000138474 5 4 0 -189.7314733970 -0.0000000328 0.000027874 0.000049660 6 5 0 -189.7314734014 -0.0000000044 0.000007013 0.000008960 7 6 0 -189.7314734018 -0.0000000004 0.000000847 0.000001277 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7314734018 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7594120833 TOTAL ELECTRON NUMBER = 23.9999943438 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.59 TOTAL CPU TIME = 174.5 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 180.1 SECONDS, CPU UTILIZATION IS 96.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 174.5 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 180.1 SECONDS, CPU UTILIZATION IS 96.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.89 TOTAL CPU TIME = 175.4 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 181.0 SECONDS, CPU UTILIZATION IS 96.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 175.7 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 181.3 SECONDS, CPU UTILIZATION IS 96.90% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019180873 0.031320573 0.020478251 2 C 0.016302368 -0.020946073 -0.010749664 3 O -0.007073115 0.001587813 -0.003450658 4 H 0.004568895 -0.003707077 -0.001084108 5 H 0.005382726 -0.008255235 -0.005193821 $VIB IVIB= 2 IATOM= 4 ICOORD= 3 E= -189.7314734018 -1.918087306E-02 3.132057279E-02 2.047825126E-02 1.630236756E-02-2.094607277E-02 -1.074966418E-02-7.073115068E-03 1.587812739E-03-3.450657714E-03 4.568894823E-03 -3.707077377E-03-1.084108242E-03 5.382725747E-03-8.255235376E-03-5.193821117E-03 7.372886593E-01-3.061578581E+00-2.819605611E+00 1 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.905780 0.407217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 175.7 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 181.3 SECONDS, CPU UTILIZATION IS 96.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5684949 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 175.9 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 181.5 SECONDS, CPU UTILIZATION IS 96.90% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7315215945 -189.7315215945 0.000847481 0.000443099 2 1 0 -189.7315248020 -0.0000032075 0.000333157 0.000250928 3 2 0 -189.7315245367 0.0000002653 0.000206217 0.000473638 4 3 0 -189.7315249569 -0.0000004202 0.000044450 0.000074753 5 4 0 -189.7315249674 -0.0000000104 0.000013946 0.000032818 6 5 0 -189.7315249699 -0.0000000025 0.000002464 0.000002692 7 6 0 -189.7315249699 -0.0000000000 0.000000684 0.000000590 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7315249699 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7611088173 TOTAL ELECTRON NUMBER = 23.9999949203 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.61 TOTAL CPU TIME = 180.5 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 186.2 SECONDS, CPU UTILIZATION IS 96.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 180.5 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 186.2 SECONDS, CPU UTILIZATION IS 96.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.89 TOTAL CPU TIME = 181.4 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 187.2 SECONDS, CPU UTILIZATION IS 96.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 181.7 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 187.5 SECONDS, CPU UTILIZATION IS 96.90% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019161030 0.031015993 0.020421666 2 C 0.015543768 -0.021885010 -0.012999400 3 O -0.006711289 0.001074357 -0.003624228 4 H 0.005596747 -0.002728210 0.000920547 5 H 0.004731803 -0.007477131 -0.004718584 $VIB IVIB= 2 IATOM= 5 ICOORD= 1 E= -189.7315249699 -1.916102965E-02 3.101599321E-02 2.042166561E-02 1.554376795E-02-2.188500979E-02 -1.299940041E-02-6.711288620E-03 1.074357436E-03-3.624227919E-03 5.596747379E-03 -2.728210214E-03 9.205466633E-04 4.731802942E-03-7.477130640E-03-4.718583939E-03 7.263153482E-01-3.063735791E+00-2.820260205E+00 1 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.397217 0.708420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 181.7 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 187.5 SECONDS, CPU UTILIZATION IS 96.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5683541 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 181.8 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 187.6 SECONDS, CPU UTILIZATION IS 96.90% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7313729471 -189.7313729471 0.000872968 0.000858693 2 1 0 -189.7313778963 -0.0000049492 0.000720275 0.000543162 3 2 0 -189.7313773217 0.0000005746 0.000361528 0.000851421 4 3 0 -189.7313786727 -0.0000013511 0.000086777 0.000155401 5 4 0 -189.7313787199 -0.0000000472 0.000025362 0.000064478 6 5 0 -189.7313787296 -0.0000000097 0.000002716 0.000004701 7 6 0 -189.7313787297 -0.0000000001 0.000000285 0.000000698 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7313787297 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7592422830 TOTAL ELECTRON NUMBER = 23.9999960925 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.59 TOTAL CPU TIME = 186.4 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 192.4 SECONDS, CPU UTILIZATION IS 96.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 186.4 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 192.4 SECONDS, CPU UTILIZATION IS 96.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.90 TOTAL CPU TIME = 187.3 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 193.3 SECONDS, CPU UTILIZATION IS 96.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 187.6 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 193.6 SECONDS, CPU UTILIZATION IS 96.90% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019273899 0.031006247 0.020357394 2 C 0.015509997 -0.021413218 -0.012540028 3 O -0.007989878 0.004028538 -0.001367437 4 H 0.005614614 -0.002750234 0.000904374 5 H 0.006139165 -0.010871333 -0.007354303 $VIB IVIB= 2 IATOM= 5 ICOORD= 2 E= -189.7313787297 -1.927389908E-02 3.100624733E-02 2.035739399E-02 1.550999725E-02-2.141321823E-02 -1.254002811E-02-7.989878094E-03 4.028537990E-03-1.367436512E-03 5.614614500E-03 -2.750234013E-03 9.043735700E-04 6.139165433E-03-1.087133308E-02-7.354302936E-03 7.345825665E-01-3.072536419E+00-2.820369392E+00 1 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 O -10.422651 4.532867 2.734377 2 C -9.537315 2.816542 1.484984 3 O -7.266223 1.753042 1.914311 4 H -10.484729 1.930015 -0.141805 5 H -6.895780 0.407217 0.698420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 187.7 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 193.6 SECONDS, CPU UTILIZATION IS 96.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5683939 379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.13 TOTAL CPU TIME = 187.8 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 193.8 SECONDS, CPU UTILIZATION IS 96.90% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -189.7314062798 -189.7314062798 0.000881550 0.000764897 2 1 0 -189.7314111154 -0.0000048356 0.000617535 0.000432756 3 2 0 -189.7314105973 0.0000005181 0.000319066 0.000719932 4 3 0 -189.7314116126 -0.0000010153 0.000071469 0.000127356 5 4 0 -189.7314116439 -0.0000000313 0.000021609 0.000057217 6 5 0 -189.7314116515 -0.0000000075 0.000003047 0.000004425 7 6 0 -189.7314116515 -0.0000000001 0.000000739 0.000000692 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.6 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -189.7314116515 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -18.7594324408 TOTAL ELECTRON NUMBER = 23.9999962492 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.59 TOTAL CPU TIME = 192.4 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 198.5 SECONDS, CPU UTILIZATION IS 96.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 192.4 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 198.5 SECONDS, CPU UTILIZATION IS 96.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 229925 WORDS. STEP CPU TIME = 0.90 TOTAL CPU TIME = 193.3 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 199.5 SECONDS, CPU UTILIZATION IS 96.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 193.6 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 199.8 SECONDS, CPU UTILIZATION IS 96.90% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019189442 0.031054062 0.020324732 2 C 0.015501555 -0.021691563 -0.012681166 3 O -0.007776367 0.003800338 -0.001189760 4 H 0.005608532 -0.002754810 0.000919297 5 H 0.005855722 -0.010408027 -0.007373103 $VIB IVIB= 2 IATOM= 5 ICOORD= 3 E= -189.7314116515 -1.918944207E-02 3.105406239E-02 2.032473231E-02 1.550155513E-02-2.169156304E-02 -1.268116622E-02-7.776366608E-03 3.800338288E-03-1.189759861E-03 5.608531851E-03 -2.754810142E-03 9.192969801E-04 5.855721704E-03-1.040802750E-02-7.373103206E-03 7.354459152E-01-3.062358619E+00-2.828449049E+00 ...... END OF NUMERICAL HESSIAN CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 193.6 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 199.8 SECONDS, CPU UTILIZATION IS 96.90% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.019219303 0.031050221 0.020368761 2 C 0.015478433 -0.021589076 -0.012665919 3 O -0.007232477 0.001524421 -0.003419295 4 H 0.005595657 -0.002740194 0.000914681 5 H 0.005377691 -0.008245371 -0.005198228 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 O C X Y Z X Y Z 1 O X 0.188607-0.206110-0.123954-0.168185 0.144252 0.097585 Y-0.206110 0.443908 0.290169 0.138446-0.403124-0.251608 Z-0.123954 0.290169 0.274128 0.091192-0.247541-0.288696 2 C X-0.168185 0.138446 0.091192 0.531080-0.169855 0.048456 Y 0.144252-0.403124-0.247541-0.169855 0.608489 0.329240 Z 0.097585-0.251608-0.288696 0.048456 0.329240 0.589281 3 O X-0.030413 0.052196 0.028749-0.250938 0.041627-0.100579 Y 0.056359-0.033850-0.008248 0.084723-0.093217 0.004098 Z 0.033215-0.011101 0.020978-0.053408-0.026233-0.108522 4 H X 0.015688 0.012063 0.009190-0.105453-0.045439-0.078782 Y 0.000065-0.011334-0.035428-0.050132-0.094567-0.069079 Z-0.003870-0.027080-0.010872-0.083954-0.065782-0.193592 5 H X-0.005707 0.003421-0.005170-0.006474 0.029387 0.033320 Y 0.005423 0.004407 0.001051-0.003140-0.017596-0.012645 Z-0.002972-0.000387 0.004461-0.002310 0.010342 0.001530 3 4 O H X Y Z X Y Z 3 O X 0.362419-0.187931 0.032682-0.028369 0.017242-0.015862 Y-0.187931 0.365133 0.241245 0.001268 0.014566-0.006397 Z 0.032682 0.241245 0.308525-0.033371 0.004787 0.003231 4 H X-0.028369 0.001268-0.033371 0.118258 0.033967 0.104223 Y 0.017242 0.014566 0.004787 0.033967 0.090384 0.098236 Z-0.015862-0.006397 0.003231 0.104223 0.098236 0.201686 5 H X-0.052712 0.045593 0.020881-0.000126-0.001139-0.000540 Y 0.076850-0.252625-0.208701-0.001866 0.000948 0.001015 Z 0.055025-0.230707-0.224209-0.001260 0.001478-0.000454 5 H X Y Z 5 H X 0.065016-0.077269-0.048486 Y-0.077269 0.264871 0.219274 Z-0.048486 0.219274 0.218671 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z O D/DX -3.150051487 1.122634656 0.279880121 D/DY 1.764582919 -4.067880094 -1.231876030 D/DZ 0.980047349 -1.681893723 -2.948042718 C D/DX 7.304610002 -3.607939052 0.166962866 D/DY -3.461992869 5.511066965 2.004945081 D/DZ 0.327055522 1.902942183 3.745775957 O D/DX -5.699556471 2.637655991 0.254684617 D/DY 1.834393857 -2.950887579 0.199373165 D/DZ -0.617903789 0.759616307 -1.561127509 H D/DX -0.013036341 0.006283342 -0.367991250 D/DY -0.129655822 -0.000447994 -0.659955676 D/DZ -0.515729841 -0.564919913 -0.452284636 H D/DX 1.557119945 -0.157139908 -0.334088814 D/DY -0.008868606 1.507900517 -0.313691056 D/DZ -0.172572618 -0.417642179 1.215307143 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ATOMIC WEIGHTS (AMU) 1 O 15.99491 2 C 12.00000 3 O 15.99491 4 H 1.00782 5 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* 1 2 3 4 5 FREQUENCY: 129.34 0.07 0.02 0.01 123.43 SYMMETRY: A A A A A REDUCED MASS: 3.37548 9.20116 9.20124 9.20118 5.79747 IR INTENSITY: 0.38267 0.00000 0.00000 0.00000 0.31944 1 O X -0.02096452 0.08080393 -0.08684478 0.08756422 -0.10195421 Y -0.03265964 0.09897241 0.10811583 0.01591181 -0.04331059 Z 0.02994066 -0.07359899 0.05005246 0.11754762 -0.11822897 2 C X -0.05703573 0.08078689 -0.08684536 0.08755870 0.02973537 Y -0.08886664 0.09897128 0.10811119 0.01591163 -0.04250522 Z 0.08158635 -0.07359763 0.05005578 0.11754583 -0.02566008 3 O X 0.07567741 0.08078909 -0.08683579 0.08756708 0.05871097 Y 0.11788154 0.09894405 0.10813009 0.01592582 0.08040916 Z -0.10824140 -0.07357532 0.05004933 0.11752991 0.12848026 4 H X -0.21031500 0.08080381 -0.08684398 0.08754800 0.15452084 Y -0.32767555 0.09896568 0.10811002 0.01590403 -0.14068589 Z 0.30099020 -0.07359987 0.05006046 0.11755888 -0.04599979 5 H X 0.02138683 0.08080574 -0.08683275 0.08756796 0.17792350 Y 0.03337541 0.09894126 0.10811974 0.01593216 0.05790592 Z -0.03058872 -0.07356886 0.05006007 0.11752563 0.18888144 TRANS. SAYVETZ X 0.00029241 3.71698256 -3.99518516 4.02839992 0.00019844 Y 0.00011391 4.55276679 4.97409011 0.73226497 -0.00010209 Z -0.00085959 -3.38553163 2.30269253 5.40751808 0.00004716 TOTAL 0.00091509 6.78273317 6.78273321 6.78273320 0.00022809 ROT. SAYVETZ X 1.80079927 -0.00064968 0.00001280 0.00042498 -5.72079638 Y 5.15298281 -0.00059014 0.00007525 0.00060981 -8.91509549 Z 6.87322173 -0.00116052 0.00065152 0.00048686 8.19051417 TOTAL 8.77708874 0.00145504 0.00065597 0.00088854 13.38995748 6 7 8 9 10 FREQUENCY: 199.54 632.96 668.42 1030.40 1120.71 SYMMETRY: A A A A A REDUCED MASS: 3.27599 1.09127 7.17813 1.76733 2.35715 IR INTENSITY: 1.09044 2.59398 0.22515 0.00024 0.83958 1 O X 0.07951994 0.01035577 0.13773129 0.02241381 -0.01922843 Y 0.12382108 0.02294447 -0.06303591 0.03455992 0.05124871 Z -0.11383132 -0.02058824 0.02646648 -0.03197914 0.04218664 2 C X -0.04017355 -0.01508604 -0.06527022 -0.07803782 -0.13943026 Y -0.06260156 -0.02474769 -0.05244337 -0.12177923 0.01745799 Z 0.05743749 0.02643217 -0.10129368 0.11183164 -0.07784856 3 O X -0.03055823 -0.02065916 -0.09428468 0.01616217 0.10382818 Y -0.04750717 -0.03823978 0.10039089 0.02539619 -0.06056769 Z 0.04377226 0.03204571 0.04557230 -0.02307713 0.00661117 4 H X -0.18229917 -0.05557489 -0.08365950 0.30999183 -0.19950484 Y -0.28391863 -0.09045447 -0.03962144 0.48403616 0.07682896 Z 0.26083485 0.08570477 -0.09597984 -0.44431342 -0.05760613 5 H X -0.11661216 0.39864247 0.17124859 0.00704198 0.51688675 Y -0.18209906 0.62788380 0.07110700 0.01438396 -0.13701295 Z 0.16752275 -0.58230704 0.15871099 -0.01354101 0.21023435 TRANS. SAYVETZ X -0.00019481 -0.00008218 -0.00004354 0.00007998 -0.00013240 Y -0.00024878 0.00001532 -0.00009896 -0.00003779 -0.00021533 Z 0.00037104 -0.00004099 -0.00004828 -0.00007762 0.00015626 TOTAL 0.00048735 0.00009310 0.00011841 0.00011768 0.00029718 ROT. SAYVETZ X -7.26575729 0.37425091 0.21269633 -0.11569593 -0.00298709 Y -1.62922640 0.02064309 0.31325527 0.04232157 -0.00600735 Z -6.84161315 0.32649934 -0.27721342 -0.03702583 0.00696215 TOTAL 10.11203630 0.49708319 0.46927163 0.12863738 0.00966863 11 12 13 14 15 FREQUENCY: 1288.22 1414.60 1718.54 2989.60 3660.99 SYMMETRY: A A A A A REDUCED MASS: 1.79205 1.15173 6.71206 1.08701 1.06663 IR INTENSITY: 8.57074 0.16945 7.27343 1.94148 1.64954 1 O X -0.03113542 -0.00618657 0.05163776 -0.00025313 -0.00020390 Y 0.01814767 0.05437503 -0.10439753 0.00134074 0.00077308 Z -0.00213340 0.05477614 -0.07755278 0.00128423 0.00070438 2 C X 0.11954722 -0.03126856 -0.09630594 -0.03581041 -0.00142015 Y -0.02201402 -0.00615871 0.16638108 -0.03562083 -0.00145219 Z 0.06007655 -0.02824963 0.11389461 -0.06378513 -0.00259559 3 O X -0.09909851 -0.01742146 -0.00176740 -0.00088434 0.01381579 Y 0.00141888 -0.01098850 -0.01451172 0.00096863 -0.04446666 Z -0.06774103 -0.02422844 -0.01707389 0.00043720 -0.03874741 4 H X 0.01010559 0.69114692 0.19604640 0.45492072 -0.00022333 Y 0.07236217 -0.59264071 -0.05669929 0.39125795 0.00498076 Z 0.08429359 -0.16334811 0.07486013 0.74366426 0.00527955 5 H X 0.63342934 0.05580459 0.15906696 -0.01048462 -0.19890461 Y -0.12073504 -0.02264852 -0.03728807 -0.00381140 0.70576699 Z 0.30930204 0.01495270 0.07088942 -0.01151420 0.62938671 TRANS. SAYVETZ X 0.00005719 -0.00003463 -0.00010734 -0.00000485 -0.00000692 Y 0.00004563 -0.00004470 -0.00009251 -0.00003335 0.00000824 Z -0.00004112 0.00005555 0.00008035 -0.00000838 -0.00000949 TOTAL 0.00008393 0.00007927 0.00016289 0.00003473 0.00001434 ROT. SAYVETZ X -0.08083353 0.02494613 -0.01387457 -0.00362990 -0.00408785 Y -0.12748512 0.03997963 -0.02126206 -0.00574993 -0.00617091 Z 0.12015398 -0.03706698 0.01986570 0.00538899 0.00533279 TOTAL 0.19293391 0.05995533 0.03223702 0.00867635 0.00912301 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS. 1 129.341 A 3.375478 0.382673 2 0.069 A 9.201163 0.000000 3 0.021 A 9.201236 0.000000 4 0.013 A 9.201182 0.000000 5 123.434 A 5.797474 0.319445 6 199.541 A 3.275990 1.090442 7 632.961 A 1.091270 2.593979 8 668.424 A 7.178135 0.225148 9 1030.402 A 1.767332 0.000241 10 1120.712 A 2.357153 0.839584 11 1288.220 A 1.792046 8.570741 12 1414.602 A 1.151728 0.169454 13 1718.540 A 6.712063 7.273433 14 2989.595 A 1.087010 1.941476 15 3660.986 A 1.066630 1.649536 ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 20.03973 159.51402 179.55375 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 89.97569 11.30363 10.04205 7 - 15 VIBRATIONAL MODES ARE USED IN THERMOCHEMISTRY. THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.033089 HARTREE/MOLECULE 7262.220282 CM**-1/MOLECULE 20.763751 KCAL/MOL 86.875532 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 1.22650E+07 16.322261 ROT. 8.57598E+03 9.056721 VIB. 1.10917E+00 0.103611 TOT. 1.16667E+11 25.482593 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -40.462 12.472 20.786 156.496 ROT. 3.718 3.718 -22.451 12.472 12.472 87.773 VIB. 87.782 87.782 86.619 11.508 11.508 3.901 TOTAL 95.219 97.697 23.706 36.451 44.765 248.170 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 906.155 J/MOL E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -9.671 2.981 4.968 37.403 ROT. 0.889 0.889 -5.366 2.981 2.981 20.978 VIB. 20.980 20.980 20.702 2.750 2.750 0.932 TOTAL 22.758 23.350 5.666 8.712 10.699 59.314 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 216.576 CAL/MOL ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 193.6 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 199.8 SECONDS, CPU UTILIZATION IS 96.90% 992075 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Nov 22 10:19:34 2022 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 186.97 + 7.514 = 193.612 1: 0.03 + 0.03 = 0.06 ---------------------------------------- Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node Bartus-MacBook-Pro.local were: -rw-r--r--@ 1 bartubisgin staff 508 Nov 22 10:16 .//formic_acid_neutral.F05 -rw-r--r-- 1 bartubisgin staff 68226064 Nov 22 10:19 .//formic_acid_neutral.F08 -rw-r--r-- 1 bartubisgin staff 1995920 Nov 22 10:19 .//formic_acid_neutral.F10 -rw-r--r-- 1 bartubisgin staff 1558120 Nov 22 10:19 .//formic_acid_neutral.F22 -rw-r--r-- 1 bartubisgin staff 126357 Nov 22 10:19 .//formic_acid_neutral.dat -rw-r--r--@ 1 bartubisgin staff 508 Nov 22 10:15 .//formic_acid_neutral.inp -rw-r--r-- 1 bartubisgin staff 279293 Nov 22 10:19 .//formic_acid_neutral.log -rw-r--r-- 1 bartubisgin staff 11212 Nov 22 10:19 .//formic_acid_neutral.rst ls: No match. ls: No match. ls: No match. Tue Nov 22 10:19:37 CET 2022 186.134u 7.599s 3:23.03 95.4% 0+0k 0+0io 269pf+0w