Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/gamess/gamess.00.x /home/webmo/webmo/yamnor/80/input ******************************************************* * * * GAMESS VERSION = 30 SEP 2021 (R2 Patch 1) * * * * doi.org/10.1063/5.0005188 * * * **************** 64 BIT LINUX 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, TAYLOR A. BARNES, 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, DIPAYAN DATTA, 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, THE MOLECULAR SCIENCES SOFTWARE INSTITUTE, 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 15:27:38 11-MAR-2022 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> RUNTYP=OPTIMIZE INPUT CARD> TDDFT=EXCITE INPUT CARD> SCFTYP= RHF INPUT CARD> DFTTYP=BHHLYP INPUT CARD> ICHARG=0 INPUT CARD> MULT=1 INPUT CARD> COORD=UNIQUE INPUT CARD> $END INPUT CARD> $STATPT INPUT CARD> NSTEP=100 INPUT CARD> $END INPUT CARD> $TDDFT INPUT CARD> NSTATE=3 INPUT CARD> IROOT=1 INPUT CARD> $END INPUT CARD> $SYSTEM INPUT CARD> MWORDS=128 INPUT CARD> $END INPUT CARD> $BASIS INPUT CARD> GBASIS=N31 NGAUSS=6 NDFUNC=1 INPUT CARD> $END INPUT CARD> $DATA INPUT CARD>C2H4 INPUT CARD>C1 1 INPUT CARD>C 6 0.00000000 0.00000000 0.00000000 INPUT CARD>C 6 -1.32029900 0.00001000 -0.00023600 INPUT CARD>H 1 -1.88916200 -0.91657900 -0.00030300 INPUT CARD>H 1 -1.88916400 0.91658700 -0.00032700 INPUT CARD>H 1 0.56876200 0.91665200 0.00010500 INPUT CARD>H 1 0.56877200 -0.91667600 0.00003700 INPUT CARD> $END INPUT CARD> 128000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- C2H4 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 0.0000000000 C 6.0 -2.4950033319 0.0000188973 -0.0004459753 H 1.0 -3.5699985264 -1.7320831561 -0.0005725870 H 1.0 -3.5700023059 1.7320982739 -0.0006179404 H 1.0 1.0748043322 1.7322211061 0.0001984212 H 1.0 1.0748232295 -1.7322664595 0.0000699199 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3202990 * 2.0997738 * 2.0997791 * 1.0787683 * 2 C 1.3202990 * 0.0000000 1.0787681 * 1.0787589 * 2.0997105 * 3 H 2.0997738 * 1.0787681 * 0.0000000 1.8331660 * 3.0662887 4 H 2.0997791 * 1.0787589 * 1.8331660 * 0.0000000 2.4579260 * 5 H 1.0787683 * 2.0997105 * 3.0662887 2.4579260 * 0.0000000 6 H 1.0787940 * 2.0997387 * 2.4579340 * 3.0663175 1.8333280 * 6 H 1 C 1.0787940 * 2 C 2.0997387 * 3 H 2.4579340 * 4 H 3.0663175 5 H 1.8333280 * 6 H 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) C 1 S 1 3047.5248800 0.001834737132 1 S 2 457.3695180 0.014037322813 1 S 3 103.9486850 0.068842622264 1 S 4 29.2101553 0.232184443216 1 S 5 9.2866630 0.467941348435 1 S 6 3.1639270 0.362311985337 2 L 7 7.8682723 -0.119332419775 0.068999066591 2 L 8 1.8812885 -0.160854151696 0.316423960957 2 L 9 0.5442493 1.143456437840 0.744308290898 3 L 10 0.1687145 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 C 5 S 12 3047.5248800 0.001834737132 5 S 13 457.3695180 0.014037322813 5 S 14 103.9486850 0.068842622264 5 S 15 29.2101553 0.232184443216 5 S 16 9.2866630 0.467941348435 5 S 17 3.1639270 0.362311985337 6 L 18 7.8682723 -0.119332419775 0.068999066591 6 L 19 1.8812885 -0.160854151696 0.316423960957 6 L 20 0.5442493 1.143456437840 0.744308290898 7 L 21 0.1687145 1.000000000000 1.000000000000 8 D 22 0.8000000 1.000000000000 H 9 S 23 18.7311370 0.033494604338 9 S 24 2.8253944 0.234726953484 9 S 25 0.6401217 0.813757326146 10 S 26 0.1612778 1.000000000000 H 11 S 27 18.7311370 0.033494604338 11 S 28 2.8253944 0.234726953484 11 S 29 0.6401217 0.813757326146 12 S 30 0.1612778 1.000000000000 H 13 S 31 18.7311370 0.033494604338 13 S 32 2.8253944 0.234726953484 13 S 33 0.6401217 0.813757326146 14 S 34 0.1612778 1.000000000000 H 15 S 35 18.7311370 0.033494604338 15 S 36 2.8253944 0.234726953484 15 S 37 0.6401217 0.813757326146 16 S 38 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 16 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 38 NUMBER OF ELECTRONS = 16 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8 NUMBER OF OCCUPIED ORBITALS (BETA ) = 8 TOTAL NUMBER OF ATOMS = 6 THE NUCLEAR REPULSION ENERGY IS 33.6032295159 SELECTED MURRAY-HANDY-LAMING RADIAL GRID LEGACY BECKE'S FUZZY CELL METHOD SELECTED ORIGINAL BECKE'S PARTITION FUNCTION LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=BHHLYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 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=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=BHHLYP TDDFT =EXCITE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 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= 128000000 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= 128000000 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 ---------------- 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 38 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= T ---------------------- TDDFT INPUT PARAMETERS ---------------------- NSTATE= 3 IROOT = 1 MULT = 1 MAXVEC= 50 NTRIAL= 5 CNVTOL= 1.00E-07 TDPRP = F TRNSD = F TAMMD = F TPA = F ALPHA = F BETA = F PFREQ = 0.00 0.00 NRAD= 48 NLEB= 110 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 38 ..... 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 81.22% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 C 6.0 -1.3202990000 0.0000100000 -0.0002360000 H 1.0 -1.8891620000 -0.9165790000 -0.0003030000 H 1.0 -1.8891640000 0.9165870000 -0.0003270000 H 1.0 0.5687620000 0.9166520000 0.0001050000 H 1.0 0.5687720000 -0.9166760000 0.0000370000 ******************** 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 56.60% ------------- 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 15726 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 8 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A 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 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 56.32% ---------------------- 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 90532 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 741 INTEGRALS, T= 0.00 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 = 1189 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2755 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =12747 II,JST,KST,LST = 8 1 1 1 NREC = 3 INTLOC = 168 II,JST,KST,LST = 9 1 1 1 NREC = 5 INTLOC =14839 II,JST,KST,LST = 10 1 1 1 NREC = 6 INTLOC =14605 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC = 970 II,JST,KST,LST = 12 1 1 1 NREC = 9 INTLOC = 3709 II,JST,KST,LST = 13 1 1 1 NREC = 10 INTLOC = 8265 II,JST,KST,LST = 14 1 1 1 NREC = 11 INTLOC =14209 II,JST,KST,LST = 15 1 1 1 NREC = 13 INTLOC = 7410 II,JST,KST,LST = 16 1 1 1 NREC = 15 INTLOC = 2107 SCHWARZ INEQUALITY TEST SKIPPED 18 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 239335 16 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 70.68% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 33.6032295159 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 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= 266475 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88 DFT THRESHOLD =.230E-07 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -77.8552697908 -77.8552697908 0.121142953 0.484750519 2 1 0 -78.0218110690 -0.1665412781 0.057950635 0.104874418 3 2 0 -78.0305293046 -0.0087182356 0.013616614 0.019555586 4 3 0 -78.0315929747 -0.0010636701 0.005812971 0.008554487 5 4 0 -78.0316793889 -0.0000864142 0.000406683 0.000502280 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.5261149079 -0.4944355190 0.032485415 0.069415870 7 6 0 -78.5293007580 -0.0031858501 0.013805956 0.014475081 8 7 0 -78.5295777541 -0.0002769960 0.005020977 0.009594819 9 8 0 -78.5297250329 -0.0001472788 0.000213688 0.000348503 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 10 9 0 -78.5299338296 -0.0002087967 0.000274717 0.000654402 11 10 0 -78.5299343646 -0.0000005350 0.000118071 0.000136601 12 11 0 -78.5299343827 -0.0000000181 0.000028092 0.000058570 13 12 0 -78.5299343884 -0.0000000057 0.000008660 0.000012628 14 13 0 -78.5299343886 -0.0000000002 0.000000905 0.000000917 15 14 0 -78.5299343887 -0.0000000000 0.000000179 0.000000130 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.5 SECONDS ( 0.2 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.5299343887 AFTER 15 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3808355467 TOTAL ELECTRON NUMBER = 15.9999329323 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.5861 -10.5848 -0.8687 -0.6653 -0.5400 A A A A A 1 C 1 S 0.704418 -0.701109 -0.159913 -0.121828 0.000002 2 C 1 S 0.028524 -0.029071 0.307062 0.242282 -0.000003 3 C 1 X 0.000236 0.000272 -0.103846 0.171816 0.000018 4 C 1 Y 0.000000 -0.000000 0.000004 0.000007 0.328967 5 C 1 Z 0.000000 0.000000 -0.000020 0.000024 0.000008 6 C 1 S -0.005887 0.012265 0.229855 0.229307 -0.000009 7 C 1 X -0.000731 -0.001969 -0.005054 0.069500 0.000003 8 C 1 Y -0.000000 0.000000 0.000002 0.000001 0.123644 9 C 1 Z -0.000000 -0.000000 -0.000002 0.000010 0.000003 10 C 1 XX -0.004561 0.004148 0.011248 -0.004860 -0.000001 11 C 1 YY -0.004783 0.004435 0.001491 0.017430 0.000001 12 C 1 ZZ -0.004983 0.004800 -0.015709 -0.011560 0.000000 13 C 1 XY 0.000000 -0.000000 0.000000 0.000001 0.008729 14 C 1 XZ 0.000000 -0.000000 0.000005 0.000001 0.000001 15 C 1 YZ 0.000000 -0.000000 0.000001 0.000001 0.000000 16 C 2 S 0.700684 0.704841 -0.159916 0.121825 -0.000000 17 C 2 S 0.028369 0.029222 0.307060 -0.242277 -0.000000 18 C 2 X -0.000237 0.000270 0.103839 0.171876 -0.000018 19 C 2 Y 0.000000 0.000000 0.000000 -0.000002 0.328923 20 C 2 Z -0.000000 0.000000 0.000020 0.000025 -0.000001 21 C 2 S -0.005819 -0.012297 0.229899 -0.229301 0.000003 22 C 2 X 0.000744 -0.001964 0.005060 0.069515 -0.000007 23 C 2 Y 0.000000 -0.000000 -0.000001 0.000002 0.123647 24 C 2 Z 0.000000 -0.000000 0.000001 0.000011 0.000000 25 C 2 XX -0.004538 -0.004172 0.011249 0.004857 -0.000000 26 C 2 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-0.000001 -0.000052 -0.000015 0.133347 -0.000149 21 C 2 S 0.000042 0.236466 1.426184 0.000022 -2.116865 22 C 2 X -0.000032 0.446256 0.282708 -0.000036 -1.227160 23 C 2 Y 0.204677 -0.000004 -0.000016 -0.000002 0.000095 24 C 2 Z -0.000020 0.000072 0.000051 0.275250 -0.000217 25 C 2 XX 0.000007 0.616314 -0.039667 -0.000275 -1.132220 26 C 2 YY 0.000056 -0.556370 0.680625 -0.000004 0.550359 27 C 2 ZZ -0.000077 -0.321049 -0.707283 0.000279 0.570184 28 C 2 XY -0.691211 0.000014 0.000050 -0.000025 -0.000129 29 C 2 XZ -0.000023 0.000182 0.000110 0.914358 -0.000351 30 C 2 YZ -0.000016 0.000013 -0.000003 -0.000006 -0.000000 31 H 3 S 0.510715 0.152536 -0.438247 0.000024 0.001393 32 H 3 S -0.089055 -0.052253 -0.016152 -0.000013 -0.068392 33 H 4 S -0.510801 0.152550 -0.438195 -0.000010 0.001265 34 H 4 S 0.089033 -0.052248 -0.016161 0.000004 -0.068416 35 H 5 S -0.510862 0.152493 0.438324 0.000006 -0.001198 36 H 5 S 0.088856 -0.052375 0.016085 0.000002 0.068359 37 H 6 S 0.510812 0.152457 0.438293 0.000039 -0.001350 38 H 6 S -0.088867 -0.052366 0.016072 -0.000016 0.068352 36 37 38 2.8477 4.2537 4.3974 A A A 1 C 1 S -0.000012 -0.328431 0.340771 2 C 1 S 0.000058 2.238822 -2.008466 3 C 1 X -0.000115 -0.112733 -0.374758 4 C 1 Y -0.082335 -0.000004 0.000007 5 C 1 Z 0.000003 -0.000018 -0.000070 6 C 1 S 0.000362 0.942815 -1.938174 7 C 1 X -0.000187 0.129318 0.193927 8 C 1 Y 0.559134 0.000005 -0.000005 9 C 1 Z 0.000015 0.000012 0.000045 10 C 1 XX 0.000173 -1.252964 1.715031 11 C 1 YY -0.000067 -1.301973 1.282620 12 C 1 ZZ -0.000110 -1.276509 1.249335 13 C 1 XY 0.982367 -0.000004 0.000003 14 C 1 XZ 0.000022 0.000008 0.000095 15 C 1 YZ 0.000149 -0.000002 0.000000 16 C 2 S 0.000012 -0.328431 -0.340769 17 C 2 S -0.000052 2.238826 2.008466 18 C 2 X -0.000116 0.112727 -0.374737 19 C 2 Y 0.082245 -0.000002 0.000003 20 C 2 Z 0.000005 0.000018 -0.000070 21 C 2 S -0.000373 0.942731 1.938218 22 C 2 X -0.000183 -0.129395 0.193861 23 C 2 Y -0.559058 -0.000001 -0.000008 24 C 2 Z 0.000001 -0.000014 0.000041 25 C 2 XX -0.000158 -1.253000 -1.715040 26 C 2 YY 0.000060 -1.301966 -1.282617 27 C 2 ZZ 0.000110 -1.276501 -1.249324 28 C 2 XY 0.982503 0.000002 0.000009 29 C 2 XZ 0.000001 0.000008 -0.000096 30 C 2 YZ 0.000159 0.000002 -0.000001 31 H 3 S -0.472357 0.131910 0.108418 32 H 3 S -0.039986 -0.306938 -0.349100 33 H 4 S 0.472397 0.131917 0.108428 34 H 4 S 0.039979 -0.306942 -0.349102 35 H 5 S -0.472271 0.131911 -0.108421 36 H 5 S -0.040083 -0.306943 0.349081 37 H 6 S 0.472225 0.131899 -0.108406 38 H 6 S 0.040098 -0.306926 0.349064 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.58 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 95.39% --------------------------------------------------------------------- PROPERTIES FOR THE BHHLYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -170.7449399748 TWO ELECTRON ENERGY = 58.6117760702 NUCLEAR REPULSION ENERGY = 33.6032295159 ------------------ TOTAL ENERGY = -78.5299343887 ELECTRON-ELECTRON POTENTIAL ENERGY = 58.6117760702 NUCLEUS-ELECTRON POTENTIAL ENERGY = -248.6688519146 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 33.6032295159 ------------------ TOTAL POTENTIAL ENERGY = -156.4538463284 TOTAL KINETIC ENERGY = 77.9239119398 VIRIAL RATIO (V/T) = 2.0077771050 --------------------------------------- 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 1.004806 0.994335 0.877332 0.645325 0.608794 2 0.994200 1.004942 0.877407 0.645423 0.608682 3 0.000247 0.000182 0.061310 0.177329 0.195580 4 0.000247 0.000182 0.061313 0.177341 0.195602 5 0.000250 0.000179 0.061321 0.177300 0.195680 6 0.000250 0.000179 0.061317 0.177282 0.195662 6 7 8 2.000000 2.000000 2.000000 1 0.736147 0.452009 1.000005 2 0.736044 0.452158 0.999995 3 0.131942 0.274006 0.000000 4 0.131930 0.273981 0.000000 5 0.131950 0.273919 0.000000 6 0.131987 0.273927 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99366 1.98058 2 C 1 S 0.69227 0.36472 3 C 1 X 0.77184 0.68378 4 C 1 Y 0.73045 0.64505 5 C 1 Z 0.53648 0.49611 6 C 1 S 0.56915 0.33301 7 C 1 X 0.22500 0.37044 8 C 1 Y 0.31321 0.45782 9 C 1 Z 0.45753 0.49371 10 C 1 XX 0.01152 0.18242 11 C 1 YY 0.01893 0.16924 12 C 1 ZZ -0.02443 0.10274 13 C 1 XY 0.01715 0.03483 14 C 1 XZ 0.00600 0.01019 15 C 1 YZ 0.00000 0.00000 16 C 2 S 1.99366 1.98058 17 C 2 S 0.69227 0.36472 18 C 2 X 0.77186 0.68379 19 C 2 Y 0.73045 0.64506 20 C 2 Z 0.53647 0.49610 21 C 2 S 0.56920 0.33300 22 C 2 X 0.22502 0.37044 23 C 2 Y 0.31324 0.45783 24 C 2 Z 0.45753 0.49371 25 C 2 XX 0.01152 0.18243 26 C 2 YY 0.01891 0.16922 27 C 2 ZZ -0.02443 0.10274 28 C 2 XY 0.01715 0.03484 29 C 2 XZ 0.00600 0.01019 30 C 2 YZ 0.00000 0.00000 31 H 3 S 0.52963 0.48459 32 H 3 S 0.31097 0.35309 33 H 4 S 0.52963 0.48459 34 H 4 S 0.31096 0.35309 35 H 5 S 0.52963 0.48458 36 H 5 S 0.31097 0.35309 37 H 6 S 0.52962 0.48458 38 H 6 S 0.31099 0.35310 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.9443139 2 0.6755441 4.9444342 3 -0.0374209 0.3868593 0.5313188 4 -0.0374201 0.3868648 -0.0376497 0.5313130 5 0.3868673 -0.0374267 0.0043991 -0.0069105 0.5313055 6 0.3868693 -0.0374248 -0.0069106 0.0043989 -0.0376355 6 6 0.5313067 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.318754 -0.318754 6.324636 -0.324636 2 C 6.318851 -0.318851 6.324653 -0.324653 3 H 0.840596 0.159404 0.837682 0.162318 4 H 0.840596 0.159404 0.837680 0.162320 5 H 0.840599 0.159401 0.837673 0.162327 6 H 0.840604 0.159396 0.837676 0.162324 ------------------------------- 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 1.320 2.021 1 5 1.079 0.948 1 6 1.079 0.948 2 3 1.079 0.948 2 4 1.079 0.948 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.895 3.895 -0.000 2 C 3.895 3.895 0.000 3 H 0.936 0.936 0.000 4 H 0.936 0.936 -0.000 5 H 0.936 0.936 0.000 6 H 0.936 0.936 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.247515 0.000007 -0.000224 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000039 0.000013 -0.000011 0.000042 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 95.39% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28995 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306716 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589748 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 9.046982 EV STATE NUMBER 2 ENERGY = 9.751412 EV STATE NUMBER 3 ENERGY = 9.784831 EV MAX ERROR = 1.645E-01 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 8.419973 EV STATE NUMBER 2 ENERGY = 8.968303 EV STATE NUMBER 3 ENERGY = 9.690167 EV MAX ERROR = 2.628E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 8.380711 EV STATE NUMBER 2 ENERGY = 8.967747 EV STATE NUMBER 3 ENERGY = 9.688054 EV MAX ERROR = 1.199E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 21 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 8.378850 EV STATE NUMBER 2 ENERGY = 8.967747 EV STATE NUMBER 3 ENERGY = 9.688026 EV MAX ERROR = 7.429E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 22 TO 25 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 8.378765 EV STATE NUMBER 2 ENERGY = 8.967747 EV STATE NUMBER 3 ENERGY = 9.688025 EV MAX ERROR = 5.538E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 26 TO 27 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 8.378761 EV STATE NUMBER 2 ENERGY = 8.967747 EV STATE NUMBER 3 ENERGY = 9.688025 EV MAX ERROR = 8.616E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 27 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0012143 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 8.378761 EV OSCILLATOR STRENGTH = 0.393582 LAMBDA DIAGNOSTIC = 0.882 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 8 9 -0.994222 0.121785 4 10 -0.077281 -0.026890 3 12 0.038020 0.021409 5 13 0.071260 0.027055 6 14 0.097208 0.040738 7 17 -0.067734 -0.032729 6 20 0.064683 0.039318 STATE # 2 ENERGY = 8.967747 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.532 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 7 9 0.986216 -0.012884 8 11 -0.157510 -0.005510 7 19 0.048429 -0.001130 STATE # 3 ENERGY = 9.688025 EV OSCILLATOR STRENGTH = 0.000405 LAMBDA DIAGNOSTIC = 0.413 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.058096 -0.000258 8 10 -0.997662 0.009270 8 24 0.032364 -0.003515 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.5299343887 0.000 1 A -78.2220205622 8.379 -1.3847 0.0000 -0.0003 0.3936 2 A -78.2003757260 8.968 0.0003 -0.0000 -0.0000 0.0000 3 A -78.1739060126 9.688 0.0000 -0.0000 0.0413 0.0004 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 0.589 -0.0000 0.0000 -0.0000 0.0000 0.0000 1 -> 3 1.309 0.0000 -0.0001 0.0000 0.0001 0.0000 2 -> 3 0.720 -0.0000 0.2063 0.0000 0.2063 0.0008 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2220205622 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 4.11 TOTAL CPU TIME = 7.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.9 SECONDS, CPU UTILIZATION IS 97.74% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 1.620E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 6.742E-04 ITER# 2 ERROR = 3.326E-05 ITER# 3 ERROR = 1.837E-07 ITER# 4 ERROR = 1.212E-09 ITER# 5 ERROR = 1.291E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400810 WORDS. TDDFT NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE 2.0000 2.0000 1.9977 1.9949 1.9940 1.9931 1.9801 1.0033 0.9972 0.0199 0.0073 0.0064 0.0058 0.0023 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0000-0.0000-0.0000 -0.0000-0.0000-0.0000-0.0000-0.0001-0.0005-0.0010-0.0011 THERE ARE 14.9632 ELECTRONS IN PRINCIPAL TDDFT NATURAL ORBITALS. THERE ARE 1.0368 ELECTRONS IN SECONDARY TDDFT NATURAL ORBITALS. ---------------------- TDDFT NATURAL ORBITALS ---------------------- 1 2 3 4 5 2.0000 2.0000 1.9977 1.9949 1.9940 1 C 1 S -0.702931 0.701430 0.150415 0.000004 0.000017 2 C 1 S -0.029401 0.030681 -0.284589 -0.000006 -0.000035 3 C 1 X 0.000825 -0.002834 -0.028215 0.000008 -0.000025 4 C 1 Y -0.000000 -0.000000 -0.000013 0.336175 -0.313839 5 C 1 Z 0.000000 -0.000001 -0.000001 -0.000004 -0.000087 6 C 1 S 0.011721 -0.004474 -0.208485 -0.000008 -0.000027 7 C 1 X -0.001993 -0.001205 -0.035704 -0.000002 -0.000004 8 C 1 Y 0.000000 -0.000000 -0.000006 0.139231 -0.147911 9 C 1 Z -0.000000 -0.000000 -0.000005 -0.000021 -0.000057 10 C 1 XX 0.003919 -0.004505 -0.008451 -0.000001 0.000001 11 C 1 YY 0.004498 -0.004907 -0.009633 0.000001 -0.000002 12 C 1 ZZ 0.004849 -0.005186 0.016124 0.000001 0.000002 13 C 1 XY -0.000000 0.000000 -0.000000 0.004644 -0.031650 14 C 1 XZ -0.000000 0.000000 -0.000004 -0.000000 0.000003 15 C 1 YZ -0.000000 0.000000 -0.000001 -0.000001 -0.000004 16 C 2 S 0.702828 0.701533 0.150432 0.000010 -0.000014 17 C 2 S 0.029397 0.030684 -0.284616 -0.000020 0.000028 18 C 2 X 0.000825 0.002834 0.028246 0.000004 -0.000018 19 C 2 Y -0.000000 -0.000000 -0.000019 0.336459 0.313537 20 C 2 Z 0.000000 0.000001 0.000002 0.000012 -0.000080 21 C 2 S -0.011721 -0.004473 -0.208540 -0.000014 0.000036 22 C 2 X -0.001993 0.001207 0.035708 0.000001 -0.000004 23 C 2 Y -0.000000 0.000000 -0.000005 0.139392 0.147787 24 C 2 Z -0.000000 0.000000 0.000005 0.000024 -0.000053 25 C 2 XX -0.003918 -0.004506 -0.008454 -0.000000 -0.000001 26 C 2 YY -0.004497 -0.004908 -0.009632 -0.000001 0.000002 27 C 2 ZZ -0.004848 -0.005187 0.016127 0.000001 -0.000001 28 C 2 XY -0.000000 -0.000000 0.000001 -0.004677 -0.031648 29 C 2 XZ 0.000000 0.000000 -0.000004 -0.000000 -0.000004 30 C 2 YZ -0.000000 -0.000000 0.000000 0.000000 -0.000004 31 H 3 S -0.000030 -0.000309 -0.118525 -0.150141 -0.193114 32 H 3 S 0.001539 0.001112 -0.054218 -0.090578 -0.178375 33 H 4 S -0.000030 -0.000309 -0.118544 0.150123 0.193144 34 H 4 S 0.001539 0.001112 -0.054234 0.090565 0.178382 35 H 5 S 0.000030 -0.000308 -0.118519 0.149960 -0.193284 36 H 5 S -0.001539 0.001112 -0.054225 0.090416 -0.178457 37 H 6 S 0.000030 -0.000308 -0.118508 -0.149961 0.193244 38 H 6 S -0.001539 0.001112 -0.054226 -0.090415 0.178438 6 7 8 9 10 1.9931 1.9801 1.0033 0.9972 0.0199 1 C 1 S 0.124457 -0.066635 -0.000004 -0.000001 -0.097786 2 C 1 S -0.246053 0.131210 0.000007 0.000004 0.343194 3 C 1 X -0.166500 -0.431510 -0.000056 -0.000065 -0.699307 4 C 1 Y 0.000046 0.000004 -0.000007 -0.000071 0.000007 5 C 1 Z -0.000026 -0.000069 0.390357 0.385077 -0.000118 6 C 1 S -0.274944 0.058375 0.000053 -0.000008 1.559824 7 C 1 X -0.041435 -0.129373 -0.000103 -0.000052 -1.225281 8 C 1 Y 0.000024 -0.000002 -0.000052 -0.000028 0.000012 9 C 1 Z -0.000008 -0.000018 0.679523 0.291942 -0.000221 10 C 1 XX 0.007955 0.014491 -0.000007 0.000013 -0.086012 11 C 1 YY -0.017947 -0.021031 -0.000000 0.000001 0.024865 12 C 1 ZZ 0.010455 -0.006527 0.000006 -0.000013 0.011502 13 C 1 XY 0.000003 -0.000001 0.000006 -0.000006 0.000000 14 C 1 XZ 0.000000 0.000005 0.023491 -0.039369 -0.000023 15 C 1 YZ -0.000001 -0.000001 0.000000 0.000001 -0.000006 16 C 2 S -0.124420 -0.066667 -0.000002 0.000001 0.097812 17 C 2 S 0.245989 0.131268 0.000004 -0.000004 -0.343304 18 C 2 X -0.166590 0.431476 0.000056 -0.000070 -0.699222 19 C 2 Y -0.000029 -0.000001 0.000003 0.000061 -0.000003 20 C 2 Z -0.000027 0.000074 -0.389670 0.385766 -0.000122 21 C 2 S 0.274899 0.058511 0.000026 0.000004 -1.560009 22 C 2 X -0.041454 0.129381 0.000100 -0.000052 -1.225206 23 C 2 Y -0.000018 0.000006 -0.000035 0.000021 0.000002 24 C 2 Z -0.000008 0.000021 -0.679003 0.293159 -0.000216 25 C 2 XX -0.007955 0.014484 -0.000007 -0.000013 0.086015 26 C 2 YY 0.017945 -0.021027 -0.000000 -0.000000 -0.024859 27 C 2 ZZ -0.010452 -0.006530 0.000007 0.000013 -0.011507 28 C 2 XY 0.000004 -0.000000 -0.000006 -0.000007 -0.000000 29 C 2 XZ -0.000000 0.000005 0.023562 0.039325 0.000022 30 C 2 YZ -0.000001 0.000000 -0.000000 -0.000000 -0.000006 31 H 3 S 0.144687 -0.091164 -0.000022 -0.000039 0.012828 32 H 3 S 0.065904 -0.093416 -0.000063 -0.000050 -0.233646 33 H 4 S 0.144650 -0.091165 0.000014 0.000041 0.012832 34 H 4 S 0.065868 -0.093421 0.000031 0.000042 -0.233637 35 H 5 S -0.144638 -0.091188 0.000012 -0.000039 -0.012801 36 H 5 S -0.065853 -0.093427 0.000023 -0.000038 0.233789 37 H 6 S -0.144691 -0.091191 -0.000023 0.000040 -0.012803 38 H 6 S -0.065905 -0.093434 -0.000071 0.000054 0.233799 11 12 13 14 15 0.0073 0.0064 0.0058 0.0023 0.0005 1 C 1 S -0.077721 0.000001 -0.000007 0.093271 0.000000 2 C 1 S 0.505674 0.000008 0.000053 -0.823180 0.000053 3 C 1 X 0.225418 0.000019 0.000026 -0.035135 -0.000129 4 C 1 Y -0.000068 0.544555 0.424530 -0.000014 -0.000094 5 C 1 Z 0.000023 0.000056 0.000103 0.000013 0.806376 6 C 1 S 0.702112 0.000038 0.000001 0.689837 -0.000108 7 C 1 X 0.416099 0.000013 0.000029 -0.990018 0.000178 8 C 1 Y 0.000006 0.772859 -0.797687 -0.000039 0.000167 9 C 1 Z 0.000034 -0.000009 -0.000204 -0.000160 -1.100739 10 C 1 XX 0.024964 0.000001 0.000004 -0.061323 0.000003 11 C 1 YY -0.017878 -0.000001 -0.000006 0.025302 -0.000015 12 C 1 ZZ -0.017110 -0.000001 -0.000003 0.063311 0.000013 13 C 1 XY -0.000020 0.069949 0.217666 0.000001 -0.000031 14 C 1 XZ 0.000006 0.000030 0.000013 0.000011 -0.035348 15 C 1 YZ 0.000001 0.000021 0.000045 0.000014 0.000003 16 C 2 S -0.077680 -0.000010 -0.000004 -0.093278 -0.000000 17 C 2 S 0.505487 0.000055 0.000041 0.823296 0.000035 18 C 2 X -0.225615 -0.000010 -0.000011 -0.035175 0.000139 19 C 2 Y -0.000001 -0.544054 0.425230 0.000027 -0.000075 20 C 2 Z -0.000026 0.000043 -0.000093 0.000005 -0.806388 21 C 2 S 0.701706 0.000060 0.000025 -0.689735 -0.000040 22 C 2 X -0.416430 -0.000038 0.000005 -0.990150 -0.000163 23 C 2 Y 0.000117 -0.773701 -0.797108 0.000020 0.000137 24 C 2 Z -0.000036 -0.000028 0.000185 -0.000169 1.100756 25 C 2 XX 0.024984 0.000002 0.000000 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0.081950 0.555226 15 C 1 YZ -0.016280 0.477926 0.354051 -0.088128 0.475685 16 C 2 S -0.000372 -0.000631 0.000076 0.004105 -0.000256 17 C 2 S 0.001391 0.002693 -0.000162 -0.020995 0.000948 18 C 2 X -0.000160 -0.000287 0.000032 0.002349 -0.000137 19 C 2 Y -0.295992 0.417797 -0.121795 0.029708 -0.331816 20 C 2 Z -0.120622 -0.126672 0.026883 0.683892 -0.001182 21 C 2 S 0.004813 0.006954 -0.001506 -0.036307 0.003359 22 C 2 X 0.000600 0.000941 -0.000223 -0.005201 0.000390 23 C 2 Y 1.901955 -1.327982 2.358215 0.202006 0.790802 24 C 2 Z -0.113435 0.160004 0.009152 -0.534598 0.252851 25 C 2 XX -0.001555 -0.002694 0.000463 0.018134 -0.001303 26 C 2 YY -0.001354 -0.002362 0.000282 0.016876 -0.000880 27 C 2 ZZ -0.001576 -0.002375 0.000312 0.015068 -0.000800 28 C 2 XY -0.255257 0.184556 -0.308207 -0.024491 -0.113099 29 C 2 XZ -0.491523 0.086257 0.074764 0.244707 0.543478 30 C 2 YZ 0.638323 0.444712 -0.450540 0.285015 0.182444 31 H 3 S 0.259976 0.136496 0.690295 0.116725 -0.205686 32 H 3 S 0.895096 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YY -1.204898 0.204782 0.732851 0.000024 0.043483 12 C 1 ZZ -1.446212 -0.742433 -0.316849 -0.000011 0.267004 13 C 1 XY -0.000040 -0.000000 0.000019 -0.706053 0.000004 14 C 1 XZ 0.000355 0.000213 0.000097 -0.000062 -0.000208 15 C 1 YZ -0.000391 0.000264 0.000266 -0.000234 0.000079 16 C 2 S -0.324246 0.075204 0.065189 0.000001 0.065421 17 C 2 S 1.781982 0.462151 -0.598154 -0.000005 0.959134 18 C 2 X 0.036133 -0.373066 -0.171257 -0.000004 0.690874 19 C 2 Y -0.000070 0.000024 0.000026 -0.428882 -0.000007 20 C 2 Z 0.000051 0.000405 -0.000074 0.000392 0.000097 21 C 2 S 1.429001 -3.596376 -0.097081 0.000016 -4.358761 22 C 2 X -0.149587 -1.362759 0.292656 0.000031 -2.091337 23 C 2 Y 0.000426 -0.000019 -0.000070 0.339750 0.000010 24 C 2 Z 0.000076 -0.000679 0.000069 -0.000356 -0.000369 25 C 2 XX -1.009040 -0.730140 0.390035 -0.000000 0.405276 26 C 2 YY -1.205643 -0.203714 0.732819 0.000009 -0.043470 27 C 2 ZZ -1.445899 0.744058 -0.316723 -0.000002 -0.267038 28 C 2 XY -0.000055 0.000005 0.000018 -0.706016 -0.000002 29 C 2 XZ 0.000361 -0.000240 0.000068 0.000045 0.000204 30 C 2 YZ 0.000394 0.000238 -0.000236 -0.000180 0.000086 31 H 3 S 0.075390 0.505733 0.048801 -0.223008 0.296587 32 H 3 S -0.459948 -0.029940 -0.079802 0.505627 0.047319 33 H 4 S 0.075286 0.505676 0.048776 0.223025 0.296581 34 H 4 S -0.460364 -0.029834 -0.079687 -0.505625 0.047330 35 H 5 S 0.074815 -0.505727 0.048658 -0.222981 -0.296607 36 H 5 S -0.459776 0.030672 -0.079886 0.505510 -0.047304 37 H 6 S 0.074585 -0.505692 0.048700 0.222988 -0.296593 38 H 6 S -0.459779 0.030609 -0.079906 -0.505518 -0.047260 36 37 38 -0.0005 -0.0010 -0.0011 1 C 1 S -0.039281 -0.000018 0.000000 2 C 1 S -0.356669 -0.000113 0.000014 3 C 1 X 0.450910 -0.000007 -0.000007 4 C 1 Y 0.000009 0.000012 0.481476 5 C 1 Z 0.000066 0.227942 0.000022 6 C 1 S 0.424270 0.000553 0.000022 7 C 1 X -0.658158 -0.000045 0.000014 8 C 1 Y -0.000003 -0.000314 0.324203 9 C 1 Z -0.000119 -0.060127 0.000058 10 C 1 XX -0.238474 -0.000221 0.000001 11 C 1 YY 0.033376 -0.000018 0.000002 12 C 1 ZZ 0.109307 0.000228 -0.000003 13 C 1 XY 0.000001 -0.000019 -0.080792 14 C 1 XZ -0.000086 0.613779 0.000011 15 C 1 YZ 0.000005 -0.000003 -0.000021 16 C 2 S -0.039280 0.000014 -0.000000 17 C 2 S -0.356702 0.000070 0.000004 18 C 2 X -0.450906 -0.000022 0.000002 19 C 2 Y 0.000003 -0.000009 0.481489 20 C 2 Z -0.000079 0.227999 -0.000014 21 C 2 S 0.424178 -0.000455 0.000008 22 C 2 X 0.658005 -0.000056 -0.000016 23 C 2 Y 0.000009 0.000320 0.324204 24 C 2 Z 0.000123 -0.060212 -0.000050 25 C 2 XX -0.238458 0.000210 0.000002 26 C 2 YY 0.033370 0.000006 -0.000003 27 C 2 ZZ 0.109298 -0.000207 0.000001 28 C 2 XY 0.000003 -0.000003 0.080786 29 C 2 XZ -0.000055 -0.613785 0.000023 30 C 2 YZ -0.000007 0.000005 0.000015 31 H 3 S -0.113941 0.000063 0.127023 32 H 3 S -0.074966 0.000268 0.686800 33 H 4 S -0.113948 0.000016 -0.127023 34 H 4 S -0.074975 -0.000094 -0.686812 35 H 5 S -0.113936 -0.000036 -0.127013 36 H 5 S -0.074971 0.000053 -0.686811 37 H 6 S -0.113933 -0.000078 0.127019 38 H 6 S -0.074952 -0.000288 0.686776 THE TDDFT NATURAL ORBITALS HAVE BEEN PUNCHED. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 2.40 TOTAL CPU TIME = 10.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.3 SECONDS, CPU UTILIZATION IS 98.24% ------------------------------------------ PROPERTIES FOR THE BHHLYP DFT FUNCTIONAL USING THE RELAXED DENSITY OF EXCITED STATE 1 ------------------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -170.2402454579 TWO ELECTRON ENERGY = 58.4149953798 NUCLEAR REPULSION ENERGY = 33.6032295159 ------------------ TOTAL ENERGY = -78.2220205622 ELECTRON-ELECTRON POTENTIAL ENERGY = 58.4149953798 NUCLEUS-ELECTRON POTENTIAL ENERGY = -248.4352107567 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 33.6032295159 ------------------ TOTAL POTENTIAL ENERGY = -156.4169858610 TOTAL KINETIC ENERGY = 78.1949652988 VIRIAL RATIO (V/T) = 2.0003459975 --------------------------------------- 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 1.004806 0.994335 0.877332 0.645325 0.608794 2 0.994200 1.004942 0.877407 0.645423 0.608682 3 0.000247 0.000182 0.061310 0.177329 0.195580 4 0.000247 0.000182 0.061313 0.177341 0.195602 5 0.000250 0.000179 0.061321 0.177300 0.195680 6 0.000250 0.000179 0.061317 0.177282 0.195662 6 7 8 2.000000 2.000000 2.000000 1 0.736147 0.452009 1.000005 2 0.736044 0.452158 0.999995 3 0.131942 0.274006 0.000000 4 0.131930 0.273981 0.000000 5 0.131950 0.273919 0.000000 6 0.131987 0.273927 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99365 1.98060 2 C 1 S 0.70514 0.37132 3 C 1 X 0.77709 0.68734 4 C 1 Y 0.75022 0.66446 5 C 1 Z 0.48216 0.48944 6 C 1 S 0.58525 0.33230 7 C 1 X 0.17795 0.35446 8 C 1 Y 0.33815 0.46354 9 C 1 Z 0.50663 0.48595 10 C 1 XX 0.01214 0.18339 11 C 1 YY 0.02108 0.17393 12 C 1 ZZ -0.02532 0.10445 13 C 1 XY 0.01648 0.03436 14 C 1 XZ 0.01121 0.02461 15 C 1 YZ 0.00000 0.00000 16 C 2 S 1.99365 1.98060 17 C 2 S 0.70514 0.37133 18 C 2 X 0.77710 0.68734 19 C 2 Y 0.75022 0.66447 20 C 2 Z 0.48215 0.48943 21 C 2 S 0.58530 0.33230 22 C 2 X 0.17796 0.35446 23 C 2 Y 0.33819 0.46355 24 C 2 Z 0.50663 0.48595 25 C 2 XX 0.01214 0.18340 26 C 2 YY 0.02107 0.17392 27 C 2 ZZ -0.02532 0.10445 28 C 2 XY 0.01649 0.03437 29 C 2 XZ 0.01121 0.02461 30 C 2 YZ 0.00000 0.00000 31 H 3 S 0.51811 0.47518 32 H 3 S 0.30595 0.34975 33 H 4 S 0.51811 0.47518 34 H 4 S 0.30595 0.34974 35 H 5 S 0.51810 0.47517 36 H 5 S 0.30595 0.34974 37 H 6 S 0.51810 0.47516 38 H 6 S 0.30597 0.34975 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.7097349 2 -0.0335858 5.7098611 3 -0.0460323 0.3838642 0.5213964 4 -0.0460314 0.3838692 -0.0315939 0.5213912 5 0.3838744 -0.0460399 0.0055243 -0.0091036 0.5213857 6 0.3838753 -0.0460378 -0.0091038 0.0055241 -0.0315812 6 6 0.5213873 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.351835 -0.351835 6.350156 -0.350156 2 C 6.351931 -0.351931 6.350175 -0.350175 3 H 0.824055 0.175945 0.824921 0.175079 4 H 0.824055 0.175945 0.824918 0.175082 5 H 0.824060 0.175940 0.824914 0.175086 6 H 0.824064 0.175936 0.824916 0.175084 ------------------------------- 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 1.320 0.918 1 5 1.079 0.934 1 6 1.079 0.934 2 3 1.079 0.934 2 4 1.079 0.934 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.816 2.760 1.056 2 C 3.816 2.760 1.056 3 H 0.938 0.926 0.011 4 H 0.938 0.926 0.011 5 H 0.938 0.926 0.011 6 H 0.938 0.926 0.011 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.247515 0.000007 -0.000224 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000054 0.000009 -0.000019 0.000058 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.4 SECONDS, CPU UTILIZATION IS 98.25% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.4 SECONDS, CPU UTILIZATION IS 98.25% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2092300 WORDS. STEP CPU TIME = 4.99 TOTAL CPU TIME = 15.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 98.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 86249 WORDS. USING 1061769 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 18/ 58 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 9106 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 15.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.5 SECONDS, CPU UTILIZATION IS 98.75% NSERCH= 0 ENERGY= -78.2220206 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.2005522 0.0000146 -0.0000346 2 C 6.0 0.2005687 0.0000068 0.0000342 3 H 1.0 0.0005365 -0.0014720 -0.0000121 4 H 1.0 0.0005384 0.0014660 0.0000133 5 H 1.0 -0.0005513 0.0014843 -0.0000130 6 H 1.0 -0.0005401 -0.0014997 0.0000123 MAXIMUM GRADIENT = 0.2005687 RMS GRADIENT = 0.0668576 NSERCH: 0 E= -78.2220205622 GRAD. MAX= 0.2005687 R.M.S.= 0.0668576 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.562763 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00018662 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0837433301 -0.0000045315 -0.0012001987 C 6.0 -1.4041887684 -0.0000061430 0.0022132667 H 1.0 -1.8783119323 -0.9553309308 0.0331436232 H 1.0 -1.8782753979 0.9553400619 -0.0353830603 H 1.0 0.5579631579 0.9552499254 0.0345344188 H 1.0 0.5579786105 -0.9552543821 -0.0340320498 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4879360 * 2.1825418 * 2.1825144 * 1.0670860 * 2 C 1.4879360 * 0.0000000 1.0669559 * 1.0671729 * 2.1825671 * 3 H 2.1825418 * 1.0669559 * 0.0000000 1.9118995 * 3.0960874 4 H 2.1825144 * 1.0671729 * 1.9118995 * 0.0000000 2.4372416 * 5 H 1.0670860 * 2.1825671 * 3.0960874 2.4372416 * 0.0000000 6 H 1.0669955 * 2.1826392 * 2.4372165 * 3.0960792 1.9117343 * 6 H 1 C 1.0669955 * 2 C 2.1826392 * 3 H 2.4372165 * 4 H 3.0960792 5 H 1.9117343 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.5 SECONDS, CPU UTILIZATION IS 98.75% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 238532 16 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 15.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.5 SECONDS, CPU UTILIZATION IS 98.75% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 6.00E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4901029854 -78.4901029854 0.042586035 0.049358137 2 1 0 -78.4989901233 -0.0088871379 0.017059053 0.018556459 3 2 0 -78.4994019559 -0.0004118326 0.004262948 0.009210080 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -78.5005544927 -0.0011525368 0.000379704 0.000593050 5 4 0 -78.5005554310 -0.0000009383 0.000135929 0.000151941 6 5 0 -78.5005554623 -0.0000000313 0.000040898 0.000037638 7 6 0 -78.5005554638 -0.0000000015 0.000025028 0.000034804 8 7 0 -78.5005554657 -0.0000000019 0.000004646 0.000004685 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.8 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.5005554657 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3394778926 TOTAL ELECTRON NUMBER = 16.0001955722 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.89 TOTAL CPU TIME = 18.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.4 SECONDS, CPU UTILIZATION IS 98.94% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29004 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306797 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589829 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 8.204644 EV STATE NUMBER 2 ENERGY = 8.303244 EV STATE NUMBER 3 ENERGY = 8.688725 EV MAX ERROR = 1.594E-01 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 6.805909 EV STATE NUMBER 2 ENERGY = 8.003854 EV STATE NUMBER 3 ENERGY = 8.597562 EV MAX ERROR = 3.186E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 6.755734 EV STATE NUMBER 2 ENERGY = 8.000151 EV STATE NUMBER 3 ENERGY = 8.595623 EV MAX ERROR = 1.070E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 6.754015 EV STATE NUMBER 2 ENERGY = 8.000090 EV STATE NUMBER 3 ENERGY = 8.595605 EV MAX ERROR = 3.875E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 6.753981 EV STATE NUMBER 2 ENERGY = 8.000086 EV STATE NUMBER 3 ENERGY = 8.595604 EV MAX ERROR = 1.402E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 31 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 6.753979 EV STATE NUMBER 2 ENERGY = 8.000086 EV STATE NUMBER 3 ENERGY = 8.595604 EV MAX ERROR = 2.436E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 31 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 15.9958598 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 6.753979 EV OSCILLATOR STRENGTH = 0.302887 LAMBDA DIAGNOSTIC = 0.900 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 -0.035281 -0.002370 8 9 0.993143 -0.145372 4 10 -0.062291 -0.026733 3 11 -0.037528 -0.023408 5 13 0.054064 0.024876 7 14 0.154479 0.066990 6 16 0.053443 0.031015 7 18 -0.078389 -0.047742 STATE # 2 ENERGY = 8.000086 EV OSCILLATOR STRENGTH = 0.000023 LAMBDA DIAGNOSTIC = 0.569 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.066149 0.003750 7 9 -0.994685 0.013104 8 11 0.054860 0.007000 8 14 -0.007648 0.034131 7 19 -0.069344 0.001741 STATE # 3 ENERGY = 8.595604 EV OSCILLATOR STRENGTH = 0.000185 LAMBDA DIAGNOSTIC = 0.437 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.056676 -0.000787 8 10 0.997852 -0.011184 8 24 -0.030342 0.003522 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.5005554657 0.000 1 A -78.2523512802 6.754 -1.3529 0.0000 0.0058 0.3029 2 A -78.2065576948 8.000 -0.0025 0.0106 -0.0001 0.0000 3 A -78.1846728137 8.596 -0.0019 0.0000 0.0296 0.0002 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 1.246 -0.0003 0.0000 -0.1079 0.1079 0.0004 1 -> 3 1.842 0.0020 -0.0514 -0.0001 0.0515 0.0001 2 -> 3 0.596 0.0524 -0.0001 -0.0001 0.0524 0.0000 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2523512802 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 4.60 TOTAL CPU TIME = 22.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.4 SECONDS, CPU UTILIZATION IS 97.29% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 9.225E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.312E-04 ITER# 2 ERROR = 2.791E-05 ITER# 3 ERROR = 1.961E-07 ITER# 4 ERROR = 1.995E-09 ITER# 5 ERROR = 1.859E-10 ITER# 6 ERROR = 1.379E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400900 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 2.81 TOTAL CPU TIME = 25.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 27.2 SECONDS, CPU UTILIZATION IS 94.10% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 25.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 27.2 SECONDS, CPU UTILIZATION IS 94.10% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090122 WORDS. STEP CPU TIME = 5.09 TOTAL CPU TIME = 30.7 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.3 SECONDS, CPU UTILIZATION IS 94.99% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 30.8 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.4 SECONDS, CPU UTILIZATION IS 95.01% NSERCH= 1 ENERGY= -78.2523513 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0153675 -0.0000873 -0.0001764 2 C 6.0 0.0153493 -0.0001417 0.0000230 3 H 1.0 0.0121873 -0.0002023 -0.0037653 4 H 1.0 0.0121316 0.0003549 0.0037725 5 H 1.0 -0.0121499 0.0002923 -0.0036972 6 H 1.0 -0.0121507 -0.0002159 0.0038433 MAXIMUM GRADIENT = 0.0153675 RMS GRADIENT = 0.0078879 NSERCH: 1 E= -78.2523512802 GRAD. MAX= 0.0153675 R.M.S.= 0.0078879 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0303307180 PREDICTED ENERGY CHANGE WAS -0.0315382059 RATIO= 0.962 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 830.045150 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02087943 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.1029625773 0.0001743660 0.0036211401 C 6.0 -1.4232917217 0.0001571845 0.0015481719 H 1.0 -1.9545081639 -0.9231242467 0.1350926767 H 1.0 -1.9548038157 0.9229159090 -0.1378074102 H 1.0 0.6344987782 0.9229957540 0.1348935200 H 1.0 0.6340513458 -0.9231249668 -0.1380720986 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5262557 * 2.2589712 * 2.2596142 * 1.0730156 * 2 C 1.5262557 * 0.0000000 1.0735333 * 1.0739687 * 2.2591843 * 3 H 2.2589712 * 1.0735333 * 0.0000000 1.8661026 * 3.1797981 4 H 2.2596142 * 1.0739687 * 1.8661026 * 0.0000000 2.6036232 * 5 H 1.0730156 * 2.2591843 * 3.1797981 2.6036232 * 0.0000000 6 H 1.0745296 * 2.2593371 * 2.6029328 * 3.1796286 1.8661919 * 6 H 1 C 1.0745296 * 2 C 2.2593371 * 3 H 2.6029328 * 4 H 3.1796286 5 H 1.8661919 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 30.8 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.4 SECONDS, CPU UTILIZATION IS 95.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 244763 17 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 30.8 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.4 SECONDS, CPU UTILIZATION IS 95.01% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4837038348 -78.4837038348 0.018796804 0.037732643 2 1 0 -78.4870919077 -0.0033880729 0.004763692 0.010189868 3 2 0 -78.4872821848 -0.0001902771 0.002935075 0.004499458 4 3 0 -78.4873242832 -0.0000420984 0.000459819 0.000868632 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -78.4882415202 -0.0009172370 0.000360259 0.000503981 6 5 0 -78.4882419985 -0.0000004783 0.000092949 0.000078184 7 6 0 -78.4882420090 -0.0000000106 0.000062055 0.000051163 8 7 0 -78.4882420150 -0.0000000060 0.000021715 0.000026876 9 8 0 -78.4882420163 -0.0000000012 0.000004679 0.000005080 10 9 0 -78.4882420164 -0.0000000001 0.000000609 0.000000825 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.4 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4882420164 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3236968057 TOTAL ELECTRON NUMBER = 15.9998949219 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.47 TOTAL CPU TIME = 34.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.9 SECONDS, CPU UTILIZATION IS 95.48% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28942 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306239 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589271 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 7.501370 EV STATE NUMBER 2 ENERGY = 8.111878 EV STATE NUMBER 3 ENERGY = 8.770771 EV MAX ERROR = 1.258E-01 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 6.175108 EV STATE NUMBER 2 ENERGY = 7.915341 EV STATE NUMBER 3 ENERGY = 8.685146 EV MAX ERROR = 3.234E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 6.121247 EV STATE NUMBER 2 ENERGY = 7.911017 EV STATE NUMBER 3 ENERGY = 8.683174 EV MAX ERROR = 1.223E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 6.119456 EV STATE NUMBER 2 ENERGY = 7.910882 EV STATE NUMBER 3 ENERGY = 8.683103 EV MAX ERROR = 3.245E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 6.119422 EV STATE NUMBER 2 ENERGY = 7.910876 EV STATE NUMBER 3 ENERGY = 8.666163 EV MAX ERROR = 4.571E-04 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 31 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 6.119421 EV STATE NUMBER 2 ENERGY = 7.910876 EV STATE NUMBER 3 ENERGY = 8.661509 EV MAX ERROR = 8.288E-05 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 32 TO 33 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 6.119421 EV STATE NUMBER 2 ENERGY = 7.910876 EV STATE NUMBER 3 ENERGY = 8.660924 EV MAX ERROR = 4.272E-06 / 1.000E-07 ITERATION # 8 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 6.119421 EV STATE NUMBER 2 ENERGY = 7.910876 EV STATE NUMBER 3 ENERGY = 8.660887 EV MAX ERROR = 6.789E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 8 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 15.9994431 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 6.119421 EV OSCILLATOR STRENGTH = 0.243844 LAMBDA DIAGNOSTIC = 0.892 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 7 9 -0.109175 -0.008677 8 9 -0.990159 0.153697 4 10 -0.053679 -0.025805 3 11 0.039780 0.025756 6 11 -0.048458 -0.022789 8 12 0.044558 0.007308 5 13 -0.049720 -0.025082 6 14 -0.146624 -0.069518 7 16 -0.047891 -0.030031 6 18 0.068141 0.043215 STATE # 2 ENERGY = 7.910876 EV OSCILLATOR STRENGTH = 0.000440 LAMBDA DIAGNOSTIC = 0.577 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.063338 0.002350 6 9 -0.991748 0.013539 7 9 0.080420 -0.001180 8 11 0.049878 0.011224 8 14 -0.013063 0.036676 6 19 -0.065869 0.002162 STATE # 3 ENERGY = 8.660887 EV OSCILLATOR STRENGTH = 0.021555 LAMBDA DIAGNOSTIC = 0.557 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.078943 -0.001294 7 9 0.965113 -0.016127 8 9 -0.091756 0.021632 8 10 0.034921 -0.000370 8 12 0.218494 0.001722 6 14 -0.042251 -0.014164 7 19 0.043116 -0.002165 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4882420164 0.000 1 A -78.2633574140 6.119 1.2753 -0.0003 0.0031 0.2438 2 A -78.1975226640 7.911 0.0084 -0.0469 -0.0000 0.0004 3 A -78.1699602633 8.661 0.3187 -0.0026 -0.0013 0.0216 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 1.791 0.0005 -0.0000 -0.1607 0.1607 0.0011 1 -> 3 2.541 0.0005 -0.0070 -0.0009 0.0070 0.0000 2 -> 3 0.750 -0.0004 0.0001 0.0334 0.0334 0.0000 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2633574140 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.47 TOTAL CPU TIME = 39.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.4 SECONDS, CPU UTILIZATION IS 96.07% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 6.885E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.351E-04 ITER# 2 ERROR = 3.108E-05 ITER# 3 ERROR = 6.236E-07 ITER# 4 ERROR = 6.535E-09 ITER# 5 ERROR = 1.653E-09 ITER# 6 ERROR = 3.382E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400280 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 2.70 TOTAL CPU TIME = 42.4 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.0 SECONDS, CPU UTILIZATION IS 96.31% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 42.4 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.1 SECONDS, CPU UTILIZATION IS 96.31% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2095237 WORDS. STEP CPU TIME = 5.09 TOTAL CPU TIME = 47.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.2 SECONDS, CPU UTILIZATION IS 96.67% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 47.6 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.2 SECONDS, CPU UTILIZATION IS 96.67% NSERCH= 2 ENERGY= -78.2633574 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0130630 0.0008871 0.0000424 2 C 6.0 -0.0130602 -0.0001578 -0.0003269 3 H 1.0 0.0029794 -0.0004929 -0.0121697 4 H 1.0 0.0027486 0.0006981 0.0124207 5 H 1.0 -0.0031170 0.0001455 -0.0122730 6 H 1.0 -0.0026137 -0.0010800 0.0123065 MAXIMUM GRADIENT = 0.0130630 RMS GRADIENT = 0.0073842 NSERCH: 2 E= -78.2633574140 GRAD. MAX= 0.0130630 R.M.S.= 0.0073842 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0110061338 PREDICTED ENERGY CHANGE WAS -0.0081622329 RATIO= 1.348 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 37.412212 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00073822 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.1027726588 -0.0003052674 -0.1997196360 C 6.0 -1.4231427092 -0.0000672382 0.1340915636 H 1.0 -1.9560389060 -0.9256553370 0.1060003064 H 1.0 -1.9550065175 0.9255484893 -0.1722088840 H 1.0 0.6349679702 0.9258252029 0.2046930413 H 1.0 0.6353565037 -0.9253518497 -0.0735803913 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5620012 * 2.2778153 * 2.2566385 * 1.1421467 * 2 C 1.5620012 * 0.0000000 1.0684011 * 1.1106140 * 2.2578930 * 3 H 2.2778153 * 1.0684011 * 0.0000000 1.8719928 * 3.1860692 4 H 2.2566385 * 1.1106140 * 1.8719928 * 0.0000000 2.6172549 * 5 H 1.1421467 * 2.2578930 * 3.1860692 2.6172549 * 0.0000000 6 H 1.0748339 * 2.2664285 * 2.5976103 * 3.1852065 1.8719756 * 6 H 1 C 1.0748339 * 2 C 2.2664285 * 3 H 2.5976103 * 4 H 3.1852065 5 H 1.8719756 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 47.6 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.2 SECONDS, CPU UTILIZATION IS 96.67% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 261955 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 47.6 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.3 SECONDS, CPU UTILIZATION IS 96.67% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4314454656 -78.4314454656 0.054087380 0.111575906 2 1 0 -78.4587469367 -0.0273014711 0.030683346 0.016347874 3 2 0 -78.4601121179 -0.0013651812 0.010540788 0.007384896 4 3 0 -78.4603035664 -0.0001914485 0.005000019 0.005331018 5 4 0 -78.4603587863 -0.0000552199 0.001254855 0.001577109 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.4614098419 -0.0010510556 0.000488024 0.000597043 7 6 0 -78.4614105950 -0.0000007531 0.000204648 0.000122830 8 7 0 -78.4614106128 -0.0000000178 0.000117923 0.000123792 9 8 0 -78.4614106570 -0.0000000442 0.000056916 0.000043673 10 9 0 -78.4614106613 -0.0000000042 0.000020153 0.000014218 11 10 0 -78.4614106622 -0.0000000009 0.000003623 0.000002534 12 11 0 -78.4614106622 -0.0000000000 0.000000505 0.000000347 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4614106622 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.2996741373 TOTAL ELECTRON NUMBER = 16.0000230961 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.07 TOTAL CPU TIME = 51.7 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.3 SECONDS, CPU UTILIZATION IS 96.92% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28984 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306617 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589649 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 7.008623 EV STATE NUMBER 2 ENERGY = 7.187767 EV STATE NUMBER 3 ENERGY = 8.099933 EV MAX ERROR = 7.285E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.752626 EV STATE NUMBER 2 ENERGY = 6.906796 EV STATE NUMBER 3 ENERGY = 7.765761 EV MAX ERROR = 3.229E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.703896 EV STATE NUMBER 2 ENERGY = 6.893076 EV STATE NUMBER 3 ENERGY = 7.758154 EV MAX ERROR = 7.746E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.702587 EV STATE NUMBER 2 ENERGY = 6.892022 EV STATE NUMBER 3 ENERGY = 7.757391 EV MAX ERROR = 3.421E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.702564 EV STATE NUMBER 2 ENERGY = 6.891930 EV STATE NUMBER 3 ENERGY = 7.757350 EV MAX ERROR = 2.498E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 5.702564 EV STATE NUMBER 2 ENERGY = 6.891925 EV STATE NUMBER 3 ENERGY = 7.757349 EV MAX ERROR = 3.594E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 15.9989930 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 5.702564 EV OSCILLATOR STRENGTH = 0.235912 LAMBDA DIAGNOSTIC = 0.876 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.054465 -0.015941 6 9 -0.091337 -0.007051 7 9 -0.111467 -0.003189 8 9 0.986298 -0.169798 4 10 -0.044488 -0.023687 3 11 -0.033048 -0.021267 7 11 -0.034020 -0.016256 5 13 -0.043720 -0.023741 7 13 -0.057555 -0.027181 5 14 0.033631 0.014740 6 14 0.061584 0.028739 7 14 -0.135874 -0.065417 6 16 0.033018 0.021223 7 18 0.056180 0.036689 STATE # 2 ENERGY = 6.891925 EV OSCILLATOR STRENGTH = 0.003158 LAMBDA DIAGNOSTIC = 0.581 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.059188 -0.002176 5 9 0.042432 0.000512 6 9 0.395444 -0.006167 7 9 -0.909832 0.018040 8 9 -0.066909 0.013388 7 10 0.050271 0.001193 8 14 0.019189 -0.039762 7 19 0.056278 -0.001855 STATE # 3 ENERGY = 7.757349 EV OSCILLATOR STRENGTH = 0.027739 LAMBDA DIAGNOSTIC = 0.583 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.906571 -0.019470 7 9 0.382930 -0.009079 8 9 0.120135 -0.028892 6 10 -0.036919 -0.001865 8 10 0.050365 -0.001155 8 12 -0.082606 0.001201 7 14 -0.044814 -0.014363 6 19 -0.039181 0.000705 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4614106622 0.000 1 A -78.2518452876 5.703 -1.2209 -0.0017 0.4449 0.2359 2 A -78.2081370705 6.892 0.1276 0.0428 -0.0246 0.0032 3 A -78.1763333289 7.757 -0.3802 -0.0278 0.0256 0.0277 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 1.189 -0.0279 -0.0179 -0.1559 0.1594 0.0007 1 -> 3 2.055 0.0691 -0.0011 0.0072 0.0695 0.0002 2 -> 3 0.865 0.2020 0.0466 0.0253 0.2089 0.0009 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2518452876 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.38 TOTAL CPU TIME = 57.1 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 58.7 SECONDS, CPU UTILIZATION IS 97.20% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 8.254E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 6.060E-04 ITER# 2 ERROR = 1.456E-04 ITER# 3 ERROR = 1.482E-05 ITER# 4 ERROR = 1.554E-06 ITER# 5 ERROR = 4.908E-08 ITER# 6 ERROR = 3.279E-09 ITER# 7 ERROR = 1.124E-10 ITER# 8 ERROR = 2.046E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400700 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.22 TOTAL CPU TIME = 60.3 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 61.9 SECONDS, CPU UTILIZATION IS 97.34% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 60.3 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 61.9 SECONDS, CPU UTILIZATION IS 97.34% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2095578 WORDS. STEP CPU TIME = 5.17 TOTAL CPU TIME = 65.5 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 67.1 SECONDS, CPU UTILIZATION IS 97.52% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 65.6 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 67.2 SECONDS, CPU UTILIZATION IS 97.53% NSERCH= 3 ENERGY= -78.2518453 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0086061 -0.0326890 -0.0367165 2 C 6.0 -0.0121030 -0.0307001 0.0345223 3 H 1.0 0.0027582 0.0096289 -0.0165741 4 H 1.0 -0.0051472 0.0187081 -0.0034608 5 H 1.0 0.0107752 0.0289354 0.0076200 6 H 1.0 -0.0048893 0.0061166 0.0146091 MAXIMUM GRADIENT = 0.0367165 RMS GRADIENT = 0.0194667 NSERCH: 3 E= -78.2518452876 GRAD. MAX= 0.0367165 R.M.S.= 0.0194667 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0115121264 PREDICTED ENERGY CHANGE WAS -0.0002784960 RATIO=-41.337 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 111.174835 TRIM/QA LAMBDA FOR NON-TS MODES = -0.08218035 TRIM/QA STEP HAS LENGTH = 0.250000 RADIUS OF STEP TAKEN= 0.25000 CURRENT TRUST RADIUS= 0.25000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0939338642 0.0085330259 -0.1189685348 C 6.0 -1.4168355139 0.0123425541 0.0503438853 H 1.0 -1.9350092251 -0.9410617708 0.1237191424 H 1.0 -1.9495887398 0.9317288409 -0.1413547062 H 1.0 0.6273952215 0.9247649108 0.1741612666 H 1.0 0.6190133931 -0.9363135609 -0.0886250532 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5202320 * 2.2532727 * 2.2424933 * 1.0999941 * 2 C 1.5202320 * 0.0000000 1.0875972 * 1.0797433 * 2.2420358 * 3 H 2.2532727 * 1.0875972 * 0.0000000 1.8915130 * 3.1701372 4 H 2.2424933 * 1.0797433 * 1.8915130 * 0.0000000 2.5962367 * 5 H 1.0999941 * 2.2420358 * 3.1701372 2.5962367 * 0.0000000 6 H 1.0813715 * 2.2503203 * 2.5628391 * 3.1764886 1.8795585 * 6 H 1 C 1.0813715 * 2 C 2.2503203 * 3 H 2.5628391 * 4 H 3.1764886 5 H 1.8795585 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 65.6 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 67.2 SECONDS, CPU UTILIZATION IS 97.53% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262367 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 65.6 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 67.2 SECONDS, CPU UTILIZATION IS 97.53% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4777968253 -78.4777968253 0.025504912 0.051954096 2 1 0 -78.4843736572 -0.0065768319 0.014490495 0.008542538 3 2 0 -78.4846939326 -0.0003202754 0.005916915 0.004367452 4 3 0 -78.4847688465 -0.0000749139 0.002327649 0.002660484 5 4 0 -78.4847813422 -0.0000124957 0.000547912 0.000631748 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.4857309099 -0.0009495677 0.000362865 0.000483100 7 6 0 -78.4857313971 -0.0000004872 0.000072891 0.000059559 8 7 0 -78.4857314094 -0.0000000123 0.000038225 0.000032803 9 8 0 -78.4857314119 -0.0000000025 0.000021774 0.000027971 10 9 0 -78.4857314135 -0.0000000016 0.000004655 0.000005485 11 10 0 -78.4857314136 -0.0000000001 0.000001408 0.000001152 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.5 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4857314136 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3157977793 TOTAL ELECTRON NUMBER = 15.9999740546 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.54 TOTAL CPU TIME = 69.1 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 70.8 SECONDS, CPU UTILIZATION IS 97.64% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28980 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306581 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589613 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 7.445621 EV STATE NUMBER 2 ENERGY = 7.952228 EV STATE NUMBER 3 ENERGY = 8.708778 EV MAX ERROR = 1.103E-01 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 6.175057 EV STATE NUMBER 2 ENERGY = 7.724729 EV STATE NUMBER 3 ENERGY = 8.496251 EV MAX ERROR = 3.158E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 6.122787 EV STATE NUMBER 2 ENERGY = 7.715154 EV STATE NUMBER 3 ENERGY = 8.431133 EV MAX ERROR = 1.444E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 6.121243 EV STATE NUMBER 2 ENERGY = 7.714516 EV STATE NUMBER 3 ENERGY = 8.422801 EV MAX ERROR = 3.992E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 6.121220 EV STATE NUMBER 2 ENERGY = 7.714474 EV STATE NUMBER 3 ENERGY = 8.421961 EV MAX ERROR = 1.253E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 6.121220 EV STATE NUMBER 2 ENERGY = 7.714471 EV STATE NUMBER 3 ENERGY = 8.421945 EV MAX ERROR = 6.229E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 15.9990323 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 6.121220 EV OSCILLATOR STRENGTH = 0.247190 LAMBDA DIAGNOSTIC = 0.882 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.031327 0.009215 7 9 0.134239 0.008396 8 9 -0.987273 0.155531 4 10 0.052465 0.025269 3 11 0.036782 0.023666 6 11 0.035649 0.016862 8 12 -0.038375 -0.006937 5 13 0.051169 0.025826 6 14 -0.130429 -0.061292 7 14 0.065431 0.031285 7 16 -0.039253 -0.024850 6 18 -0.059792 -0.037797 7 18 0.030196 0.019787 STATE # 2 ENERGY = 7.714471 EV OSCILLATOR STRENGTH = 0.003314 LAMBDA DIAGNOSTIC = 0.562 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.063614 -0.002542 6 9 -0.879808 0.012677 7 9 0.459735 -0.008139 8 9 0.057752 -0.011551 8 11 -0.046831 -0.009314 8 14 -0.012238 0.036465 6 19 0.057800 -0.001540 STATE # 3 ENERGY = 8.421945 EV OSCILLATOR STRENGTH = 0.026509 LAMBDA DIAGNOSTIC = 0.567 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 -0.461021 0.007807 7 9 -0.861868 0.016225 8 9 -0.107972 0.025421 8 11 0.034656 -0.000144 8 12 -0.160468 -0.001149 6 14 -0.041920 -0.014051 7 19 0.037288 -0.001419 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4857314136 0.000 1 A -78.2607807182 6.121 -1.2584 -0.0004 0.2543 0.2472 2 A -78.2022297934 7.714 0.1244 0.0433 -0.0136 0.0033 3 A -78.1762305997 8.422 -0.3564 -0.0303 0.0239 0.0265 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 1.593 -0.0034 -0.0081 -0.1469 0.1471 0.0008 1 -> 3 2.301 0.0347 -0.0003 0.0106 0.0363 0.0001 2 -> 3 0.707 0.0391 0.0201 0.0341 0.0556 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2607807182 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.40 TOTAL CPU TIME = 74.5 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 76.2 SECONDS, CPU UTILIZATION IS 97.80% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 8.041E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.201E-04 ITER# 2 ERROR = 6.268E-05 ITER# 3 ERROR = 8.523E-06 ITER# 4 ERROR = 6.495E-07 ITER# 5 ERROR = 2.048E-08 ITER# 6 ERROR = 1.953E-09 ITER# 7 ERROR = 5.299E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400660 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 2.96 TOTAL CPU TIME = 77.5 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 79.2 SECONDS, CPU UTILIZATION IS 97.88% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 77.5 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 79.2 SECONDS, CPU UTILIZATION IS 97.88% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2094467 WORDS. STEP CPU TIME = 5.25 TOTAL CPU TIME = 82.7 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 85.9 SECONDS, CPU UTILIZATION IS 96.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 82.8 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 86.0 SECONDS, CPU UTILIZATION IS 96.29% NSERCH= 4 ENERGY= -78.2607807 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0005896 -0.0099473 -0.0119318 2 C 6.0 -0.0029344 0.0021092 0.0128588 3 H 1.0 -0.0016267 -0.0081514 -0.0147933 4 H 1.0 0.0035081 0.0053054 0.0070933 5 H 1.0 0.0020972 0.0139628 -0.0064437 6 H 1.0 -0.0016338 -0.0032788 0.0132166 MAXIMUM GRADIENT = 0.0147933 RMS GRADIENT = 0.0082588 NSERCH: 4 E= -78.2607807182 GRAD. MAX= 0.0147933 R.M.S.= 0.0082588 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0089354306 PREDICTED ENERGY CHANGE WAS -0.0097805468 RATIO= 0.914 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 340.234742 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00686917 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0994582048 0.0214468265 -0.2274377159 C 6.0 -1.4168956989 0.0147321362 -0.1272941460 H 1.0 -1.9279798562 -0.9090773543 0.1894243520 H 1.0 -1.9734188850 0.8991852985 -0.0461718653 H 1.0 0.6431533400 0.8870246118 0.2236169180 H 1.0 0.6145918953 -0.9133175187 -0.0128615429 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5196720 * 2.2693951 * 2.2583404 * 1.1172643 * 2 C 1.5196720 * 0.0000000 1.1022439 * 1.0481204 * 2.2644723 * 3 H 2.2693951 * 1.1022439 * 0.0000000 1.8241119 * 3.1365391 4 H 2.2583404 * 1.0481204 * 1.8241119 * 0.0000000 2.6304722 * 5 H 1.1172643 * 2.2644723 * 3.1365391 2.6304722 * 0.0000000 6 H 1.0886643 * 2.2363615 * 2.5506095 * 3.1597588 1.8160313 * 6 H 1 C 1.0886643 * 2 C 2.2363615 * 3 H 2.5506095 * 4 H 3.1597588 5 H 1.8160313 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 82.8 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 86.0 SECONDS, CPU UTILIZATION IS 96.29% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262425 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 82.9 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 86.1 SECONDS, CPU UTILIZATION IS 96.29% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4590379248 -78.4590379248 0.040166683 0.056572928 2 1 0 -78.4714522748 -0.0124143500 0.021100145 0.015471267 3 2 0 -78.4718690478 -0.0004167731 0.010463162 0.008011800 4 3 0 -78.4720855349 -0.0002164870 0.004353445 0.004644115 5 4 0 -78.4721483033 -0.0000627684 0.000627138 0.000527816 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.4729657703 -0.0008174669 0.000463349 0.000499856 7 6 0 -78.4729662304 -0.0000004602 0.000253474 0.000136423 8 7 0 -78.4729662412 -0.0000000107 0.000129769 0.000125389 9 8 0 -78.4729663038 -0.0000000626 0.000043606 0.000032836 10 9 0 -78.4729663066 -0.0000000029 0.000013958 0.000012124 11 10 0 -78.4729663072 -0.0000000006 0.000002320 0.000002136 12 11 0 -78.4729663072 -0.0000000000 0.000000352 0.000000341 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4729663072 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3140381123 TOTAL ELECTRON NUMBER = 15.9999651157 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.09 TOTAL CPU TIME = 87.0 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 90.1 SECONDS, CPU UTILIZATION IS 96.45% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28961 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306410 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589442 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 6.821448 EV STATE NUMBER 2 ENERGY = 7.897683 EV STATE NUMBER 3 ENERGY = 8.373923 EV MAX ERROR = 8.932E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.747187 EV STATE NUMBER 2 ENERGY = 7.759868 EV STATE NUMBER 3 ENERGY = 7.916227 EV MAX ERROR = 3.062E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.704005 EV STATE NUMBER 2 ENERGY = 7.754417 EV STATE NUMBER 3 ENERGY = 7.899326 EV MAX ERROR = 9.897E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.702608 EV STATE NUMBER 2 ENERGY = 7.753793 EV STATE NUMBER 3 ENERGY = 7.898414 EV MAX ERROR = 2.598E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.702590 EV STATE NUMBER 2 ENERGY = 7.753749 EV STATE NUMBER 3 ENERGY = 7.898389 EV MAX ERROR = 1.401E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 5.702590 EV STATE NUMBER 2 ENERGY = 7.753747 EV STATE NUMBER 3 ENERGY = 7.898388 EV MAX ERROR = 2.681E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0002820 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 5.702590 EV OSCILLATOR STRENGTH = 0.197977 LAMBDA DIAGNOSTIC = 0.859 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.047658 -0.014295 6 9 0.193795 0.006007 7 9 0.131314 0.008037 8 9 -0.970840 0.160303 4 10 -0.044652 -0.023442 8 11 -0.038509 -0.008807 5 13 -0.047674 -0.025330 6 14 -0.130583 -0.066654 8 14 0.054588 -0.009481 6 18 0.034632 0.031463 6 19 -0.037773 -0.016678 STATE # 2 ENERGY = 7.753747 EV OSCILLATOR STRENGTH = 0.001211 LAMBDA DIAGNOSTIC = 0.589 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.037295 -0.000087 6 9 0.703248 -0.011003 7 9 -0.701171 0.012486 8 9 0.050145 -0.008922 6 11 -0.032229 0.000491 8 12 0.055063 0.006060 6 18 -0.031360 0.000071 6 19 -0.030139 0.002013 STATE # 3 ENERGY = 7.898388 EV OSCILLATOR STRENGTH = 0.066542 LAMBDA DIAGNOSTIC = 0.597 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.033427 -0.002027 6 9 -0.671470 0.014160 7 9 -0.683558 0.018277 8 9 -0.219230 0.050413 6 11 0.050849 0.007739 8 11 -0.150929 -0.008726 6 14 -0.053487 -0.023661 6 18 0.049207 0.010176 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4729663072 0.000 1 A -78.2633999607 5.703 -1.1832 -0.0092 0.1307 0.1980 2 A -78.1880213430 7.754 0.0356 -0.0713 0.0050 0.0012 3 A -78.1827058822 7.898 -0.5706 -0.1340 0.0175 0.0665 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 2.051 0.0454 -0.0077 -0.0570 0.0733 0.0003 1 -> 3 2.196 0.0250 0.0110 0.1920 0.1940 0.0020 2 -> 3 0.145 -0.1684 0.0020 -0.1343 0.2154 0.0002 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2633999607 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.59 TOTAL CPU TIME = 92.5 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 95.7 SECONDS, CPU UTILIZATION IS 96.66% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 1.688E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 8.334E-04 ITER# 2 ERROR = 1.666E-04 ITER# 3 ERROR = 1.467E-05 ITER# 4 ERROR = 5.340E-07 ITER# 5 ERROR = 2.721E-08 ITER# 6 ERROR = 1.734E-09 ITER# 7 ERROR = 6.245E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400470 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.05 TOTAL CPU TIME = 95.6 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 98.8 SECONDS, CPU UTILIZATION IS 96.76% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 95.6 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 98.8 SECONDS, CPU UTILIZATION IS 96.76% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2093719 WORDS. STEP CPU TIME = 5.27 TOTAL CPU TIME = 100.9 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 104.1 SECONDS, CPU UTILIZATION IS 96.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 101.0 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 104.2 SECONDS, CPU UTILIZATION IS 96.91% NSERCH= 5 ENERGY= -78.2634000 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0181083 -0.0045148 -0.0132582 2 C 6.0 0.0063260 0.0257057 0.0098272 3 H 1.0 -0.0114702 -0.0105274 -0.0109354 4 H 1.0 0.0104270 -0.0204442 0.0043130 5 H 1.0 0.0124050 0.0121136 -0.0028075 6 H 1.0 0.0004205 -0.0023329 0.0128609 MAXIMUM GRADIENT = 0.0257057 RMS GRADIENT = 0.0122661 NSERCH: 5 E= -78.2633999607 GRAD. MAX= 0.0257057 R.M.S.= 0.0122661 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0026192424 PREDICTED ENERGY CHANGE WAS -0.0025732310 RATIO= 1.018 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 15.599555 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04387639 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.1199295229 0.0375370736 -0.1119444963 C 6.0 -1.4211855884 0.0001208833 -0.3037607953 H 1.0 -1.9025401319 -0.8662895602 0.2962629181 H 1.0 -2.0135710468 0.8926866503 -0.0356720070 H 1.0 0.6350402107 0.8330600952 0.2406451518 H 1.0 0.6212360336 -0.8971211420 -0.0862547714 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5534572 * 2.2525362 * 2.2997659 * 1.0111950 * 2 C 1.5534572 * 0.0000000 1.1586189 * 1.1042942 * 2.2843446 * 3 H 2.2525362 * 1.1586189 * 0.0000000 1.7934620 * 3.0545370 4 H 2.2997659 * 1.1042942 * 1.7934620 * 0.0000000 2.6636531 * 5 H 1.0111950 * 2.2843446 * 3.0545370 2.6636531 * 0.0000000 6 H 1.0609214 * 2.2413920 * 2.5527860 * 3.1856206 1.7608467 * 6 H 1 C 1.0609214 * 2 C 2.2413920 * 3 H 2.5527860 * 4 H 3.1856206 5 H 1.7608467 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 101.0 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 104.2 SECONDS, CPU UTILIZATION IS 96.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262449 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 101.0 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 104.2 SECONDS, CPU UTILIZATION IS 96.91% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4172754600 -78.4172754600 0.049675977 0.084677018 2 1 0 -78.4406946839 -0.0234192239 0.051829794 0.027196640 3 2 0 -78.4399814896 0.0007131943 0.023015646 0.030836677 4 3 0 -78.4438345245 -0.0038530349 0.003443721 0.002412155 5 4 0 -78.4438793772 -0.0000448527 0.001761842 0.001200298 6 5 0 -78.4438878883 -0.0000085111 0.000519811 0.000361011 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 7 6 0 -78.4446871613 -0.0007992730 0.000355731 0.000579963 8 7 0 -78.4446876195 -0.0000004582 0.000290814 0.000140221 9 8 0 -78.4446875587 0.0000000608 0.000157802 0.000177657 10 9 0 -78.4446876996 -0.0000001409 0.000016848 0.000013558 11 10 0 -78.4446877005 -0.0000000009 0.000008456 0.000006906 12 11 0 -78.4446877008 -0.0000000003 0.000002672 0.000002077 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.6 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4446877008 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3120861148 TOTAL ELECTRON NUMBER = 16.0000036105 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.61 TOTAL CPU TIME = 104.6 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 107.8 SECONDS, CPU UTILIZATION IS 97.01% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28977 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306554 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589586 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 6.135863 EV STATE NUMBER 2 ENERGY = 7.252065 EV STATE NUMBER 3 ENERGY = 8.080294 EV MAX ERROR = 8.439E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.097799 EV STATE NUMBER 2 ENERGY = 7.108916 EV STATE NUMBER 3 ENERGY = 7.539559 EV MAX ERROR = 3.074E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.055688 EV STATE NUMBER 2 ENERGY = 7.104787 EV STATE NUMBER 3 ENERGY = 7.512308 EV MAX ERROR = 1.132E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.054373 EV STATE NUMBER 2 ENERGY = 7.104535 EV STATE NUMBER 3 ENERGY = 7.510050 EV MAX ERROR = 6.788E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.054341 EV STATE NUMBER 2 ENERGY = 7.104520 EV STATE NUMBER 3 ENERGY = 7.509829 EV MAX ERROR = 7.591E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 31 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 5.054341 EV STATE NUMBER 2 ENERGY = 7.104520 EV STATE NUMBER 3 ENERGY = 7.509816 EV MAX ERROR = 4.775E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 31 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 15.9993159 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 5.054341 EV OSCILLATOR STRENGTH = 0.156134 LAMBDA DIAGNOSTIC = 0.848 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.045763 0.013887 4 9 -0.036906 -0.008830 5 9 0.036177 0.001830 6 9 -0.216165 -0.006009 7 9 -0.129241 -0.010004 8 9 -0.968127 0.173198 4 10 -0.035188 -0.021050 8 11 -0.030327 -0.005466 5 13 0.030627 0.017819 6 13 0.050442 0.027449 5 14 0.030012 0.016915 6 14 -0.116640 -0.064191 8 14 -0.060719 0.009632 7 15 -0.033649 -0.023288 STATE # 2 ENERGY = 7.104520 EV OSCILLATOR STRENGTH = 0.000853 LAMBDA DIAGNOSTIC = 0.588 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.035111 0.000665 6 9 0.681441 -0.012348 7 9 -0.723901 0.014045 8 9 -0.060540 0.010606 7 11 0.030145 0.003123 8 12 -0.041338 -0.001584 6 19 -0.030555 0.002135 STATE # 3 ENERGY = 7.509816 EV OSCILLATOR STRENGTH = 0.080007 LAMBDA DIAGNOSTIC = 0.598 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 5 9 -0.040985 0.001124 6 9 0.685243 -0.018812 7 9 0.662589 -0.023026 8 9 -0.237816 0.060197 6 10 -0.032083 -0.003316 8 10 -0.089401 -0.000943 6 11 -0.058425 -0.011154 8 11 -0.088286 -0.011002 8 12 0.074974 -0.001514 6 14 -0.060358 -0.026467 8 14 -0.033084 -0.025960 6 18 0.045806 0.010965 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4446877008 0.000 1 A -78.2589440785 5.054 1.1023 0.0251 0.2127 0.1561 2 A -78.1836013788 7.105 0.0332 -0.0595 0.0159 0.0009 3 A -78.1687070280 7.510 0.6406 0.1551 -0.0204 0.0800 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 2.050 0.1633 0.0143 0.0599 0.1745 0.0015 1 -> 3 2.455 -0.2511 -0.1098 0.2298 0.3576 0.0077 2 -> 3 0.405 -0.4723 -0.0257 0.1411 0.4936 0.0024 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2589440785 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.54 TOTAL CPU TIME = 110.1 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 113.4 SECONDS, CPU UTILIZATION IS 97.15% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 1.880E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 2.847E-03 ITER# 2 ERROR = 2.118E-04 ITER# 3 ERROR = 1.492E-05 ITER# 4 ERROR = 1.056E-06 ITER# 5 ERROR = 4.971E-08 ITER# 6 ERROR = 2.692E-09 ITER# 7 ERROR = 8.641E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400630 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 2.97 TOTAL CPU TIME = 113.1 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 116.3 SECONDS, CPU UTILIZATION IS 97.23% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 113.1 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 116.3 SECONDS, CPU UTILIZATION IS 97.23% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2094148 WORDS. STEP CPU TIME = 5.16 TOTAL CPU TIME = 118.3 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 121.5 SECONDS, CPU UTILIZATION IS 97.34% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 118.4 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 121.6 SECONDS, CPU UTILIZATION IS 97.34% NSERCH= 6 ENERGY= -78.2589441 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0390526 0.0506524 0.0407469 2 C 6.0 0.0112138 0.0080805 -0.0377726 3 H 1.0 -0.0178356 -0.0224613 0.0101800 4 H 1.0 -0.0058627 0.0049542 0.0180613 5 H 1.0 -0.0199374 -0.0516921 -0.0376443 6 H 1.0 -0.0066308 0.0104663 0.0064288 MAXIMUM GRADIENT = 0.0516921 RMS GRADIENT = 0.0272456 NSERCH: 6 E= -78.2589440785 GRAD. MAX= 0.0516921 R.M.S.= 0.0272456 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0044558821 PREDICTED ENERGY CHANGE WAS -0.0130846622 RATIO= -0.341 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 225.812651 TRIM/QA LAMBDA FOR NON-TS MODES = -0.09690176 TRIM/QA STEP HAS LENGTH = 0.250000 RADIUS OF STEP TAKEN= 0.25000 CURRENT TRUST RADIUS= 0.25000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.1110832839 0.0042194909 -0.1890470358 C 6.0 -1.4276436050 0.0086718689 -0.2770575233 H 1.0 -1.9042317291 -0.8845082205 0.3188644286 H 1.0 -2.0153405206 0.9193716633 -0.0628597466 H 1.0 0.6308939759 0.8791992645 0.3010601947 H 1.0 0.6441475949 -0.9269600670 -0.0916843176 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5412482 * 2.2603773 * 2.3184273 * 1.1296008 * 2 C 1.5412482 * 0.0000000 1.1747467 * 1.1048269 * 2.3085959 * 3 H 2.2603773 * 1.1747467 * 0.0000000 1.8471711 * 3.0883399 4 H 2.3184273 * 1.1048269 * 1.8471711 * 0.0000000 2.6714432 * 5 H 1.1296008 * 2.3085959 * 3.0883399 2.6714432 * 0.0000000 6 H 1.0773729 * 2.2808089 * 2.5815866 * 3.2376919 1.8484143 * 6 H 1 C 1.0773729 * 2 C 2.2808089 * 3 H 2.5815866 * 4 H 3.2376919 5 H 1.8484143 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 118.4 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 121.6 SECONDS, CPU UTILIZATION IS 97.34% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262285 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 118.4 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 121.6 SECONDS, CPU UTILIZATION IS 97.34% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 6.00E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4400385175 -78.4400385175 0.036452928 0.027402560 2 1 0 -78.4448820272 -0.0048435097 0.026863556 0.010826058 3 2 0 -78.4448782782 0.0000037490 0.010351100 0.013933470 4 3 0 -78.4455568231 -0.0006785448 0.002823867 0.001981030 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -78.4463973207 -0.0008404977 0.001621210 0.000692573 6 5 0 -78.4463971564 0.0000001643 0.001253519 0.000847723 7 6 0 -78.4464005307 -0.0000033742 0.000299147 0.000345150 8 7 0 -78.4464010028 -0.0000004721 0.000107247 0.000079324 9 8 0 -78.4464010458 -0.0000000430 0.000051731 0.000036547 10 9 0 -78.4464010537 -0.0000000079 0.000004713 0.000004739 11 10 0 -78.4464010538 -0.0000000001 0.000001595 0.000000834 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4464010538 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.2848429946 TOTAL ELECTRON NUMBER = 15.9999731287 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.01 TOTAL CPU TIME = 122.4 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 125.6 SECONDS, CPU UTILIZATION IS 97.42% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28980 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306581 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589613 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 5.853984 EV STATE NUMBER 2 ENERGY = 7.472974 EV STATE NUMBER 3 ENERGY = 7.962149 EV MAX ERROR = 7.747E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.914607 EV STATE NUMBER 2 ENERGY = 7.315222 EV STATE NUMBER 3 ENERGY = 7.461314 EV MAX ERROR = 2.999E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.873986 EV STATE NUMBER 2 ENERGY = 7.309801 EV STATE NUMBER 3 ENERGY = 7.434286 EV MAX ERROR = 1.035E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.872676 EV STATE NUMBER 2 ENERGY = 7.309487 EV STATE NUMBER 3 ENERGY = 7.432671 EV MAX ERROR = 4.501E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.872649 EV STATE NUMBER 2 ENERGY = 7.309456 EV STATE NUMBER 3 ENERGY = 7.432570 EV MAX ERROR = 4.304E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 4.872649 EV STATE NUMBER 2 ENERGY = 7.309454 EV STATE NUMBER 3 ENERGY = 7.432563 EV MAX ERROR = 3.994E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 15.9994985 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 4.872649 EV OSCILLATOR STRENGTH = 0.133063 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.054816 -0.017136 6 9 -0.174878 -0.004825 7 9 -0.202359 -0.013683 8 9 0.966042 -0.171526 4 10 0.038921 0.022874 7 11 0.032295 0.009163 8 11 0.034860 0.012638 5 13 -0.041482 -0.024761 6 14 0.111874 0.062437 8 14 -0.064165 0.010579 6 19 -0.035640 -0.018321 STATE # 2 ENERGY = 7.309454 EV OSCILLATOR STRENGTH = 0.019826 LAMBDA DIAGNOSTIC = 0.608 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.547263 -0.007024 7 9 -0.821586 0.022264 8 9 -0.066411 0.021399 7 11 0.033685 0.002998 8 11 -0.109975 -0.000458 7 12 -0.033207 -0.004043 8 12 -0.033053 -0.004145 6 14 -0.041191 -0.014337 7 18 0.030244 0.002826 STATE # 3 ENERGY = 7.432563 EV OSCILLATOR STRENGTH = 0.076516 LAMBDA DIAGNOSTIC = 0.606 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.036492 0.004191 6 9 -0.807965 0.018903 7 9 -0.496171 0.022579 8 9 -0.248376 0.062347 8 10 0.036640 -0.000698 6 11 0.057147 0.005894 8 11 -0.158921 -0.007992 6 12 -0.045078 -0.007392 8 12 0.033820 0.012030 6 14 -0.056744 -0.027634 8 14 0.024710 0.034815 6 18 0.058151 0.009293 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4464010538 0.000 1 A -78.2673344952 4.873 -1.0518 -0.0064 -0.0915 0.1331 2 A -78.1777835502 7.309 0.2967 0.1503 -0.0077 0.0198 3 A -78.1732593850 7.433 0.6341 0.1346 -0.0085 0.0765 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 2.437 0.1352 0.0277 -0.0998 0.1704 0.0017 1 -> 3 2.560 0.0757 0.0496 -0.2697 0.2845 0.0051 2 -> 3 0.123 0.1618 0.0592 -0.0930 0.1958 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2673344952 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.68 TOTAL CPU TIME = 128.1 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 131.3 SECONDS, CPU UTILIZATION IS 97.53% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 1.728E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 1.618E-03 ITER# 2 ERROR = 2.065E-04 ITER# 3 ERROR = 1.469E-05 ITER# 4 ERROR = 8.436E-07 ITER# 5 ERROR = 3.311E-08 ITER# 6 ERROR = 2.042E-09 ITER# 7 ERROR = 9.821E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400660 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.00 TOTAL CPU TIME = 131.1 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 134.3 SECONDS, CPU UTILIZATION IS 97.58% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 131.1 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 134.3 SECONDS, CPU UTILIZATION IS 97.58% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2094940 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 136.3 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 139.6 SECONDS, CPU UTILIZATION IS 97.66% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 136.4 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 139.7 SECONDS, CPU UTILIZATION IS 97.66% NSERCH= 7 ENERGY= -78.2673345 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019978 -0.0168614 -0.0015104 2 C 6.0 0.0086779 0.0181978 -0.0303206 3 H 1.0 -0.0194316 -0.0316355 0.0100083 4 H 1.0 -0.0080448 0.0096450 0.0155231 5 H 1.0 0.0175450 0.0199555 -0.0032746 6 H 1.0 -0.0007442 0.0006987 0.0095742 MAXIMUM GRADIENT = 0.0316355 RMS GRADIENT = 0.0154616 NSERCH: 7 E= -78.2673344952 GRAD. MAX= 0.0316355 R.M.S.= 0.0154616 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0083904167 PREDICTED ENERGY CHANGE WAS -0.0133664211 RATIO= 0.628 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 319.393429 TRIM/QA LAMBDA FOR NON-TS MODES = -0.11578444 TRIM/QA STEP HAS LENGTH = 0.250000 RADIUS OF STEP TAKEN= 0.25000 CURRENT TRUST RADIUS= 0.25000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.1086010415 0.0010596846 -0.2147266949 C 6.0 -1.4377845999 0.0080645931 -0.1910351971 H 1.0 -1.8812090052 -0.8383066261 0.2556902192 H 1.0 -2.0166537065 0.8909005755 -0.0663364097 H 1.0 0.6167445007 0.8584455672 0.2805441377 H 1.0 0.6492107694 -0.9201697944 -0.0648600553 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5465830 * 2.2102425 * 2.3087971 * 1.1129302 * 2 C 1.5465830 * 0.0000000 1.0547668 * 1.0630327 * 2.2730211 * 3 H 2.2102425 * 1.0547668 * 0.0000000 1.7641440 * 3.0198274 4 H 2.3087971 * 1.0630327 * 1.7641440 * 0.0000000 2.6563444 * 5 H 1.1129302 * 2.2730211 * 3.0198274 2.6563444 * 0.0000000 6 H 1.0786022 * 2.2875946 * 2.5519558 * 3.2228577 1.8121343 * 6 H 1 C 1.0786022 * 2 C 2.2875946 * 3 H 2.5519558 * 4 H 3.2228577 5 H 1.8121343 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 136.4 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 139.7 SECONDS, CPU UTILIZATION IS 97.66% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262222 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 136.4 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 139.7 SECONDS, CPU UTILIZATION IS 97.66% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4493606550 -78.4493606550 0.041685336 0.027547797 2 1 0 -78.4544539719 -0.0050933169 0.031357543 0.016819186 3 2 0 -78.4546254075 -0.0001714355 0.011370867 0.015272594 4 3 0 -78.4554180973 -0.0007926898 0.003315182 0.002639883 5 4 0 -78.4554410283 -0.0000229311 0.000951476 0.000772957 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.4564981342 -0.0010571059 0.000535603 0.000531193 7 6 0 -78.4564986874 -0.0000005533 0.000572936 0.000362270 8 7 0 -78.4564988070 -0.0000001195 0.000192251 0.000284061 9 8 0 -78.4564991158 -0.0000003088 0.000039498 0.000032984 10 9 0 -78.4564991229 -0.0000000071 0.000013570 0.000008952 11 10 0 -78.4564991234 -0.0000000005 0.000003009 0.000002543 12 11 0 -78.4564991234 -0.0000000000 0.000000557 0.000000522 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.2 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4564991234 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3162062196 TOTAL ELECTRON NUMBER = 15.9999654160 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.23 TOTAL CPU TIME = 140.7 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 146.5 SECONDS, CPU UTILIZATION IS 96.03% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28981 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306590 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589622 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 6.132619 EV STATE NUMBER 2 ENERGY = 7.747035 EV STATE NUMBER 3 ENERGY = 8.365942 EV MAX ERROR = 8.131E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.131245 EV STATE NUMBER 2 ENERGY = 7.551839 EV STATE NUMBER 3 ENERGY = 7.772730 EV MAX ERROR = 2.982E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.091693 EV STATE NUMBER 2 ENERGY = 7.541454 EV STATE NUMBER 3 ENERGY = 7.753082 EV MAX ERROR = 1.351E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.090625 EV STATE NUMBER 2 ENERGY = 7.540905 EV STATE NUMBER 3 ENERGY = 7.750987 EV MAX ERROR = 3.755E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 5.090610 EV STATE NUMBER 2 ENERGY = 7.540890 EV STATE NUMBER 3 ENERGY = 7.750909 EV MAX ERROR = 1.577E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 31 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 5.090610 EV STATE NUMBER 2 ENERGY = 7.540889 EV STATE NUMBER 3 ENERGY = 7.750907 EV MAX ERROR = 6.288E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 31 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 15.9997659 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 5.090610 EV OSCILLATOR STRENGTH = 0.156179 LAMBDA DIAGNOSTIC = 0.854 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.049399 0.015783 6 9 -0.176779 -0.005071 7 9 -0.187689 -0.012733 8 9 -0.968185 0.171113 4 10 0.039508 0.022684 6 11 -0.037912 -0.023602 8 12 0.030575 0.008586 5 13 0.041887 0.024370 6 14 0.120723 0.065468 7 14 0.032314 0.021082 8 14 0.064217 -0.010168 7 15 0.032458 0.022777 6 19 -0.040389 -0.020338 STATE # 2 ENERGY = 7.540889 EV OSCILLATOR STRENGTH = 0.027913 LAMBDA DIAGNOSTIC = 0.587 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.045221 0.002388 6 9 0.977182 -0.018590 8 9 -0.181307 0.042992 6 11 -0.039708 -0.006129 8 11 -0.045798 -0.013691 6 12 0.046115 0.003834 8 12 0.038659 0.006553 6 14 0.030311 0.017210 8 14 0.005463 0.037050 6 18 0.058609 0.006163 STATE # 3 ENERGY = 7.750907 EV OSCILLATOR STRENGTH = 0.058180 LAMBDA DIAGNOSTIC = 0.611 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.048298 0.002542 7 9 -0.969153 0.026334 8 9 0.171607 -0.046211 8 10 0.034413 0.001046 7 11 0.033968 0.002797 8 12 -0.136893 -0.003290 6 14 -0.064634 -0.025170 8 14 -0.034417 -0.008623 7 18 -0.039008 -0.002639 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4564991234 0.000 1 A -78.2694226482 5.091 1.1186 0.0111 -0.0307 0.1562 2 A -78.1793765263 7.541 0.3875 0.0300 0.0058 0.0279 3 A -78.1716585276 7.751 -0.5314 -0.1539 -0.0191 0.0582 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 2.450 0.0079 0.0160 0.1696 0.1706 0.0017 1 -> 3 2.660 -0.0916 -0.0344 -0.1760 0.2014 0.0026 2 -> 3 0.210 -0.0599 0.0419 -0.0708 0.1018 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2694226482 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.33 TOTAL CPU TIME = 146.0 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 151.9 SECONDS, CPU UTILIZATION IS 96.10% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 1.631E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.793E-04 ITER# 2 ERROR = 6.531E-05 ITER# 3 ERROR = 7.921E-06 ITER# 4 ERROR = 5.739E-07 ITER# 5 ERROR = 1.977E-08 ITER# 6 ERROR = 8.400E-10 ITER# 7 ERROR = 3.361E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400670 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.01 TOTAL CPU TIME = 149.0 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 154.9 SECONDS, CPU UTILIZATION IS 96.17% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 149.0 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 154.9 SECONDS, CPU UTILIZATION IS 96.17% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2093268 WORDS. STEP CPU TIME = 5.18 TOTAL CPU TIME = 154.2 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 160.1 SECONDS, CPU UTILIZATION IS 96.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 154.3 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 160.2 SECONDS, CPU UTILIZATION IS 96.29% NSERCH= 8 ENERGY= -78.2694226 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0037265 -0.0135469 -0.0057219 2 C 6.0 -0.0237406 -0.0067784 0.0136062 3 H 1.0 0.0052517 0.0191403 -0.0224465 4 H 1.0 0.0028756 -0.0129866 0.0088539 5 H 1.0 0.0113892 0.0112955 -0.0048434 6 H 1.0 0.0004976 0.0028762 0.0105516 MAXIMUM GRADIENT = 0.0237406 RMS GRADIENT = 0.0119688 NSERCH: 8 E= -78.2694226482 GRAD. MAX= 0.0237406 R.M.S.= 0.0119688 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0020881530 PREDICTED ENERGY CHANGE WAS -0.0091144073 RATIO= 0.229 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 34.294953 TRIM/QA LAMBDA FOR NON-TS MODES = -0.06970790 TRIM/QA STEP HAS LENGTH = 0.250000 RADIUS OF STEP TAKEN= 0.25000 CURRENT TRUST RADIUS= 0.25000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.1097157880 0.0262442740 -0.2282924566 C 6.0 -1.4434868727 -0.0066540067 -0.2487911354 H 1.0 -1.8476193343 -0.8323538378 0.3275549333 H 1.0 -2.0015575013 0.9094957780 -0.0861358069 H 1.0 0.5758426212 0.8397198405 0.3309084941 H 1.0 0.6460142991 -0.9364580480 -0.0959680285 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5536863 * 2.2084650 * 2.2929929 * 1.0916604 * 2 C 1.5536863 * 0.0000000 1.0850244 * 1.0850023 * 2.2649706 * 3 H 2.2084650 * 1.0850244 * 0.0000000 1.7969076 * 2.9443182 * 4 H 2.2929929 * 1.0850023 * 1.7969076 * 0.0000000 2.6118549 * 5 H 1.0916604 * 2.2649706 * 2.9443182 * 2.6118549 * 0.0000000 6 H 1.1099196 * 2.2921400 * 2.5314854 * 3.2275809 1.8281016 * 6 H 1 C 1.1099196 * 2 C 2.2921400 * 3 H 2.5314854 * 4 H 3.2275809 5 H 1.8281016 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 154.3 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 160.2 SECONDS, CPU UTILIZATION IS 96.29% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262295 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 154.3 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 160.2 SECONDS, CPU UTILIZATION IS 96.29% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4393204308 -78.4393204308 0.018209469 0.020329866 2 1 0 -78.4419542411 -0.0026338103 0.012583729 0.004627919 3 2 0 -78.4420324631 -0.0000782220 0.006267146 0.006343417 4 3 0 -78.4421633277 -0.0001308646 0.002660340 0.002021192 5 4 0 -78.4421804333 -0.0000171056 0.000559163 0.000590675 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.4433348135 -0.0011543802 0.000524889 0.000641127 7 6 0 -78.4433355425 -0.0000007290 0.000402194 0.000201804 8 7 0 -78.4433354730 0.0000000695 0.000208431 0.000288015 9 8 0 -78.4433357246 -0.0000002516 0.000039045 0.000030664 10 9 0 -78.4433357276 -0.0000000030 0.000018848 0.000016822 11 10 0 -78.4433357290 -0.0000000014 0.000004638 0.000004770 12 11 0 -78.4433357291 -0.0000000001 0.000001052 0.000000910 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4433357291 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3029708549 TOTAL ELECTRON NUMBER = 15.9999778230 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.06 TOTAL CPU TIME = 158.4 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 164.3 SECONDS, CPU UTILIZATION IS 96.38% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28938 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306203 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589235 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 5.595391 EV STATE NUMBER 2 ENERGY = 7.163458 EV STATE NUMBER 3 ENERGY = 8.323112 EV MAX ERROR = 7.822E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.644404 EV STATE NUMBER 2 ENERGY = 6.991037 EV STATE NUMBER 3 ENERGY = 7.619151 EV MAX ERROR = 2.993E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.607160 EV STATE NUMBER 2 ENERGY = 6.985211 EV STATE NUMBER 3 ENERGY = 7.591290 EV MAX ERROR = 1.170E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.606192 EV STATE NUMBER 2 ENERGY = 6.984985 EV STATE NUMBER 3 ENERGY = 7.589332 EV MAX ERROR = 5.699E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.606180 EV STATE NUMBER 2 ENERGY = 6.984972 EV STATE NUMBER 3 ENERGY = 7.589246 EV MAX ERROR = 5.840E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 31 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 4.606180 EV STATE NUMBER 2 ENERGY = 6.984972 EV STATE NUMBER 3 ENERGY = 7.589241 EV MAX ERROR = 2.860E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 31 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 15.9992039 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 4.606180 EV OSCILLATOR STRENGTH = 0.127786 LAMBDA DIAGNOSTIC = 0.851 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.053913 0.017619 6 9 0.244614 0.009894 7 9 0.099468 0.012393 8 9 -0.969683 0.183699 4 10 0.037225 0.022336 5 13 0.039325 0.024461 6 14 0.117039 0.068773 8 14 -0.071167 0.011119 6 19 0.044161 0.023740 STATE # 2 ENERGY = 6.984972 EV OSCILLATOR STRENGTH = 0.007497 LAMBDA DIAGNOSTIC = 0.613 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.041363 -0.002160 6 9 0.756637 -0.017566 7 9 -0.634743 0.008686 8 9 0.130995 -0.029996 8 11 -0.036105 -0.009130 6 12 -0.040933 -0.001997 8 14 -0.006355 0.033277 6 18 0.044213 0.001325 STATE # 3 ENERGY = 7.589241 EV OSCILLATOR STRENGTH = 0.088668 LAMBDA DIAGNOSTIC = 0.612 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 -0.591144 0.020574 7 9 -0.752905 0.024983 8 9 -0.220376 0.063171 6 11 -0.033371 -0.005451 6 12 0.046320 0.010133 8 12 -0.149816 -0.006819 6 14 0.068999 0.029984 7 14 -0.037940 -0.011629 8 14 -0.045478 -0.020640 6 18 -0.047921 -0.010929 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4433357291 0.000 1 A -78.2740617346 4.606 1.0633 0.0357 0.0224 0.1278 2 A -78.1866427165 6.985 -0.2089 0.0122 -0.0027 0.0075 3 A -78.1644362416 7.589 0.6657 0.1835 0.0011 0.0887 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 2.379 0.0081 -0.0056 -0.0940 0.0945 0.0005 1 -> 3 2.983 0.0039 -0.0016 0.2693 0.2693 0.0053 2 -> 3 0.604 -0.0510 0.0173 -0.1442 0.1540 0.0004 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2740617346 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.40 TOTAL CPU TIME = 163.8 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 169.7 SECONDS, CPU UTILIZATION IS 96.49% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 1.640E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 7.637E-04 ITER# 2 ERROR = 1.798E-04 ITER# 3 ERROR = 1.148E-05 ITER# 4 ERROR = 7.191E-07 ITER# 5 ERROR = 2.636E-08 ITER# 6 ERROR = 1.627E-09 ITER# 7 ERROR = 1.084E-10 ITER# 8 ERROR = 2.958E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400240 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.31 TOTAL CPU TIME = 167.1 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 173.1 SECONDS, CPU UTILIZATION IS 96.51% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 167.1 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 173.1 SECONDS, CPU UTILIZATION IS 96.51% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2093114 WORDS. STEP CPU TIME = 5.21 TOTAL CPU TIME = 172.3 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 178.4 SECONDS, CPU UTILIZATION IS 96.60% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 172.4 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 178.4 SECONDS, CPU UTILIZATION IS 96.60% NSERCH= 9 ENERGY= -78.2740617 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0065346 0.0215101 -0.0003455 2 C 6.0 -0.0180675 -0.0094571 -0.0030727 3 H 1.0 -0.0010611 0.0015588 -0.0114797 4 H 1.0 0.0003963 0.0018109 0.0121841 5 H 1.0 0.0052444 0.0016481 -0.0102051 6 H 1.0 0.0069534 -0.0170708 0.0129189 MAXIMUM GRADIENT = 0.0215101 RMS GRADIENT = 0.0101628 NSERCH: 9 E= -78.2740617346 GRAD. MAX= 0.0215101 R.M.S.= 0.0101628 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0046390864 PREDICTED ENERGY CHANGE WAS -0.0057728308 RATIO= 0.804 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 5.185321 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01404532 TRIM/QA STEP HAS LENGTH = 0.353553 RADIUS OF STEP TAKEN= 0.35355 CURRENT TRUST RADIUS= 0.35355 BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.1211336002 0.0034865873 -0.2763437396 C 6.0 -1.4550966334 -0.0005987454 -0.3160325131 H 1.0 -1.8200031742 -0.7737275220 0.4118563061 H 1.0 -2.0200732339 0.9081356799 -0.0992778088 H 1.0 0.5149766159 0.7852359247 0.4029216161 H 1.0 0.6979718254 -0.9225379245 -0.1238478607 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.5767351 * 2.2012935 * 2.3312033 * 1.1079918 * 2 C 1.5767351 * 0.0000000 1.1228121 * 1.0917781 * 2.2395579 * 3 H 2.2012935 * 1.1228121 * 0.0000000 1.7691665 * 2.8075928 * 4 H 2.3312033 * 1.0917781 * 1.7691665 * 0.0000000 2.5872353 * 5 H 1.1079918 * 2.2395579 * 2.8075928 * 2.5872353 * 0.0000000 6 H 1.1015983 * 2.3500235 * 2.5786279 * 3.2771540 1.7965146 * 6 H 1 C 1.1015983 * 2 C 2.3500235 * 3 H 2.5786279 * 4 H 3.2771540 5 H 1.7965146 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 172.4 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 178.4 SECONDS, CPU UTILIZATION IS 96.60% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262145 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 172.4 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 178.5 SECONDS, CPU UTILIZATION IS 96.60% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4066408429 -78.4066408429 0.023690338 0.027395255 2 1 0 -78.4100714902 -0.0034306472 0.012599974 0.006454815 3 2 0 -78.4102178558 -0.0001463657 0.007687858 0.006383190 4 3 0 -78.4103462136 -0.0001283577 0.003524204 0.003707716 5 4 0 -78.4103893048 -0.0000430913 0.000560667 0.000647246 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.4114575632 -0.0010682584 0.000552994 0.000657864 7 6 0 -78.4114582900 -0.0000007268 0.000440231 0.000247140 8 7 0 -78.4114581087 0.0000001813 0.000230811 0.000387142 9 8 0 -78.4114584926 -0.0000003839 0.000021538 0.000028757 10 9 0 -78.4114584966 -0.0000000040 0.000016595 0.000018129 11 10 0 -78.4114584978 -0.0000000012 0.000005357 0.000006026 12 11 0 -78.4114584980 -0.0000000002 0.000001458 0.000001481 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4114584980 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.2880664425 TOTAL ELECTRON NUMBER = 15.9999699986 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.11 TOTAL CPU TIME = 176.5 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 182.6 SECONDS, CPU UTILIZATION IS 96.68% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28901 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 305870 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 588902 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 4.532348 EV STATE NUMBER 2 ENERGY = 6.828588 EV STATE NUMBER 3 ENERGY = 7.898346 EV MAX ERROR = 8.629E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.717460 EV STATE NUMBER 2 ENERGY = 6.671283 EV STATE NUMBER 3 ENERGY = 7.070445 EV MAX ERROR = 2.795E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.684606 EV STATE NUMBER 2 ENERGY = 6.666277 EV STATE NUMBER 3 ENERGY = 7.038533 EV MAX ERROR = 1.170E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.683702 EV STATE NUMBER 2 ENERGY = 6.666087 EV STATE NUMBER 3 ENERGY = 7.036502 EV MAX ERROR = 7.144E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.683690 EV STATE NUMBER 2 ENERGY = 6.666083 EV STATE NUMBER 3 ENERGY = 7.036399 EV MAX ERROR = 4.681E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 31 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.683690 EV STATE NUMBER 2 ENERGY = 6.666083 EV STATE NUMBER 3 ENERGY = 7.036389 EV MAX ERROR = 5.348E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 31 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0000480 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.683690 EV OSCILLATOR STRENGTH = 0.082054 LAMBDA DIAGNOSTIC = 0.841 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.055715 0.018403 6 9 0.175271 0.002807 7 9 -0.222181 -0.019318 8 9 -0.972087 0.211081 4 10 -0.030486 -0.020648 5 13 -0.034656 -0.024180 6 14 0.097006 0.061796 8 14 -0.080262 0.011595 6 19 0.034160 0.019644 STATE # 2 ENERGY = 6.666083 EV OSCILLATOR STRENGTH = 0.005182 LAMBDA DIAGNOSTIC = 0.591 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.039089 0.002862 6 9 -0.953425 0.021817 7 9 -0.266100 -0.000415 8 9 -0.118226 0.029461 8 11 0.030712 0.012305 6 12 0.050721 0.002172 8 14 0.011896 -0.034242 6 18 0.049843 0.001332 STATE # 3 ENERGY = 7.036389 EV OSCILLATOR STRENGTH = 0.114670 LAMBDA DIAGNOSTIC = 0.653 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.226501 -0.011554 7 9 -0.923761 0.042524 8 9 0.254318 -0.084220 6 11 0.034091 0.009456 7 11 -0.031476 -0.002102 6 12 -0.036551 -0.010405 8 12 0.133731 0.006201 5 13 0.034291 0.012866 6 14 -0.091288 -0.040187 8 14 0.067896 0.023949 6 18 -0.034316 -0.011853 7 18 0.038786 0.001331 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4114584980 0.000 1 A -78.2760853706 3.684 0.9519 0.0384 0.0403 0.0821 2 A -78.1664844479 6.666 0.1774 -0.0163 0.0024 0.0052 3 A -78.1528759325 7.036 -0.7900 -0.2026 0.0073 0.1147 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 2.982 0.0323 0.0017 0.0648 0.0724 0.0004 1 -> 3 3.353 0.0513 0.0122 -0.3465 0.3505 0.0101 2 -> 3 0.370 0.0736 -0.0114 -0.1834 0.1980 0.0004 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2760853706 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.33 TOTAL CPU TIME = 181.8 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 187.9 SECONDS, CPU UTILIZATION IS 96.77% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 1.666E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 1.740E-03 ITER# 2 ERROR = 2.076E-04 ITER# 3 ERROR = 9.829E-06 ITER# 4 ERROR = 1.207E-06 ITER# 5 ERROR = 5.572E-08 ITER# 6 ERROR = 4.370E-09 ITER# 7 ERROR = 3.341E-10 ITER# 8 ERROR = 7.953E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 399870 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.25 TOTAL CPU TIME = 185.1 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 191.2 SECONDS, CPU UTILIZATION IS 96.82% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 185.1 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 191.2 SECONDS, CPU UTILIZATION IS 96.82% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2092025 WORDS. STEP CPU TIME = 5.19 TOTAL CPU TIME = 190.3 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 196.4 SECONDS, CPU UTILIZATION IS 96.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 190.4 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 196.5 SECONDS, CPU UTILIZATION IS 96.91% NSERCH= 10 ENERGY= -78.2760854 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0186998 0.0047559 -0.0100487 2 C 6.0 -0.0231986 0.0063490 -0.0216803 3 H 1.0 -0.0093302 -0.0095629 0.0039232 4 H 1.0 -0.0030709 0.0012246 0.0154591 5 H 1.0 0.0083553 0.0062835 -0.0019437 6 H 1.0 0.0085445 -0.0090500 0.0142905 MAXIMUM GRADIENT = 0.0231986 RMS GRADIENT = 0.0116376 NSERCH: 10 E= -78.2760853706 GRAD. MAX= 0.0231986 R.M.S.= 0.0116376 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0020236360 PREDICTED ENERGY CHANGE WAS -0.0032354701 RATIO= 0.625 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.915613 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02836232 TRIM/QA STEP HAS LENGTH = 0.353553 RADIUS OF STEP TAKEN= 0.35355 CURRENT TRUST RADIUS= 0.35355 BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.1036892773 -0.0265405957 -0.2411994668 C 6.0 -1.3866621395 0.0679310561 -0.2624923974 H 1.0 -1.7602152078 -0.8549983029 0.3863549623 H 1.0 -2.0572926504 0.9523765041 -0.1261523835 H 1.0 0.4944966800 0.7930873543 0.3585262143 H 1.0 0.6448930403 -0.9318620159 -0.1157609289 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4934944 * 2.1340822 * 2.3751542 * 1.0882055 * 2 C 1.4934944 * 0.0000000 1.1884205 * 1.1182923 * 2.1095673 * 3 H 2.1340822 * 1.1884205 * 0.0000000 1.9019786 * 2.7929709 * 4 H 2.3751542 * 1.1182923 * 1.9019786 * 0.0000000 2.6022904 * 5 H 1.0882055 * 2.1095673 * 2.7929709 * 2.6022904 * 0.0000000 6 H 1.0621879 * 2.2689938 * 2.4581648 * 3.2942784 1.7952765 * 6 H 1 C 1.0621879 * 2 C 2.2689938 * 3 H 2.4581648 * 4 H 3.2942784 5 H 1.7952765 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 190.4 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 196.5 SECONDS, CPU UTILIZATION IS 96.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262487 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 190.4 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 196.5 SECONDS, CPU UTILIZATION IS 96.91% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4317818832 -78.4317818832 0.026388642 0.026714487 2 1 0 -78.4369348088 -0.0051529256 0.023603020 0.012858532 3 2 0 -78.4371377141 -0.0002029053 0.013991372 0.014052153 4 3 0 -78.4379067544 -0.0007690403 0.002599200 0.002198174 5 4 0 -78.4379371555 -0.0000304011 0.000656679 0.000439632 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.4385422071 -0.0006050516 0.000417130 0.000497639 7 6 0 -78.4385426634 -0.0000004563 0.000360603 0.000175081 8 7 0 -78.4385426301 0.0000000333 0.000160349 0.000197712 9 8 0 -78.4385427926 -0.0000001625 0.000017086 0.000009757 10 9 0 -78.4385427935 -0.0000000009 0.000009588 0.000006133 11 10 0 -78.4385427937 -0.0000000002 0.000002334 0.000001835 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.5 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4385427937 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3022539809 TOTAL ELECTRON NUMBER = 16.0000098606 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.56 TOTAL CPU TIME = 194.0 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 200.0 SECONDS, CPU UTILIZATION IS 96.96% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28925 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306086 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589118 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 5.276168 EV STATE NUMBER 2 ENERGY = 8.095063 EV STATE NUMBER 3 ENERGY = 8.116386 EV MAX ERROR = 6.328E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.521383 EV STATE NUMBER 2 ENERGY = 7.570848 EV STATE NUMBER 3 ENERGY = 7.962597 EV MAX ERROR = 5.501E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.486023 EV STATE NUMBER 2 ENERGY = 7.480986 EV STATE NUMBER 3 ENERGY = 7.957030 EV MAX ERROR = 2.240E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.484175 EV STATE NUMBER 2 ENERGY = 7.476209 EV STATE NUMBER 3 ENERGY = 7.956577 EV MAX ERROR = 1.273E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.484120 EV STATE NUMBER 2 ENERGY = 7.476038 EV STATE NUMBER 3 ENERGY = 7.956544 EV MAX ERROR = 6.900E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 4.484120 EV STATE NUMBER 2 ENERGY = 7.476030 EV STATE NUMBER 3 ENERGY = 7.956543 EV MAX ERROR = 7.119E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 15.9996299 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 4.484120 EV OSCILLATOR STRENGTH = 0.093414 LAMBDA DIAGNOSTIC = 0.842 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.049667 -0.015457 6 9 0.086436 -0.001244 7 9 0.287009 0.022543 8 9 0.959125 -0.165593 4 10 -0.034316 -0.020811 7 12 0.035622 0.011346 5 13 0.036694 0.023561 6 14 0.078966 0.045615 7 14 0.042922 0.031155 8 14 0.054418 -0.007694 6 19 -0.033755 -0.022269 STATE # 2 ENERGY = 7.476030 EV OSCILLATOR STRENGTH = 0.127383 LAMBDA DIAGNOSTIC = 0.650 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 -0.266892 0.007634 7 9 -0.871583 0.045328 8 9 0.290367 -0.081012 4 10 -0.032941 -0.014930 8 10 -0.194542 0.000735 7 11 -0.031804 -0.000875 8 11 0.145204 -0.005180 8 12 -0.133601 -0.004055 5 13 0.036242 0.014659 6 14 0.078623 0.035757 8 14 0.030058 0.022350 6 18 0.032276 0.006835 7 18 0.042556 -0.001466 STATE # 3 ENERGY = 7.956543 EV OSCILLATOR STRENGTH = 0.001764 LAMBDA DIAGNOSTIC = 0.549 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.048791 0.001411 6 9 -0.924340 0.012274 7 9 0.204774 -0.004903 8 10 0.188594 -0.003164 8 11 -0.239518 -0.006637 6 12 -0.042908 -0.001156 8 12 0.039838 -0.003244 6 18 0.049464 -0.001323 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4385427937 0.000 1 A -78.2737543968 4.484 0.9216 -0.0285 0.0154 0.0934 2 A -78.1638037366 7.476 0.8150 0.1716 -0.0422 0.1274 3 A -78.1461452180 7.957 0.0336 -0.0884 0.0102 0.0018 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 2.992 -0.2648 -0.1326 0.3775 0.4798 0.0169 1 -> 3 3.472 0.2048 0.0759 -0.0856 0.2346 0.0047 2 -> 3 0.481 -0.0944 0.0875 0.0046 0.1287 0.0002 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2737543968 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.93 TOTAL CPU TIME = 199.9 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 206.9 SECONDS, CPU UTILIZATION IS 96.60% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 1.357E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.780E-04 ITER# 2 ERROR = 1.612E-04 ITER# 3 ERROR = 5.719E-06 ITER# 4 ERROR = 7.620E-07 ITER# 5 ERROR = 2.278E-08 ITER# 6 ERROR = 1.493E-09 ITER# 7 ERROR = 1.162E-10 ITER# 8 ERROR = 2.997E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400110 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.27 TOTAL CPU TIME = 203.2 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 210.2 SECONDS, CPU UTILIZATION IS 96.65% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 203.2 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 210.2 SECONDS, CPU UTILIZATION IS 96.65% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2092355 WORDS. STEP CPU TIME = 5.30 TOTAL CPU TIME = 208.5 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 215.5 SECONDS, CPU UTILIZATION IS 96.73% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 208.6 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 215.6 SECONDS, CPU UTILIZATION IS 96.73% NSERCH= 11 ENERGY= -78.2737544 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0267121 -0.0205744 0.0035232 2 C 6.0 0.0118104 0.0278013 -0.0223391 3 H 1.0 -0.0112030 -0.0390867 0.0101229 4 H 1.0 -0.0181553 0.0190381 0.0121856 5 H 1.0 -0.0023109 0.0018863 -0.0145056 6 H 1.0 -0.0068532 0.0109353 0.0110131 MAXIMUM GRADIENT = 0.0390867 RMS GRADIENT = 0.0177391 NSERCH: 11 E= -78.2737543968 GRAD. MAX= 0.0390867 R.M.S.= 0.0177391 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0023309738 PREDICTED ENERGY CHANGE WAS -0.0051289615 RATIO= -0.454 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.675998 TRIM/QA LAMBDA FOR NON-TS MODES = -0.14136215 TRIM/QA STEP HAS LENGTH = 0.176777 RADIUS OF STEP TAKEN= 0.17678 CURRENT TRUST RADIUS= 0.17678 BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0884105608 -0.0054342826 -0.2552841941 C 6.0 -1.3929734629 0.0267923061 -0.2401901795 H 1.0 -1.7420807875 -0.8100465062 0.3756874193 H 1.0 -2.0164399195 0.9309408319 -0.1321033450 H 1.0 0.4737877472 0.7894696729 0.3741517882 H 1.0 0.6282048619 -0.9317280220 -0.1229854889 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4818114 * 2.0967176 * 2.3070257 * 1.0847016 * 2 C 1.4818114 * 0.0000000 1.0961206 * 1.1035750 * 2.1080537 * 3 H 2.0967176 * 1.0961206 * 0.0000000 1.8341650 * 2.7328607 * 4 H 2.3070257 * 1.1035750 * 1.8341650 * 0.0000000 2.5451016 * 5 H 1.0847016 * 2.1080537 * 2.7328607 * 2.5451016 * 0.0000000 6 H 1.0802319 * 2.2400134 * 2.4252289 * 3.2347742 1.7981968 * 6 H 1 C 1.0802319 * 2 C 2.2400134 * 3 H 2.4252289 * 4 H 3.2347742 5 H 1.7981968 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 208.6 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 215.6 SECONDS, CPU UTILIZATION IS 96.73% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262487 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 208.6 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 215.6 SECONDS, CPU UTILIZATION IS 96.73% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4457818283 -78.4457818283 0.025176896 0.013606710 2 1 0 -78.4476445132 -0.0018626850 0.018455643 0.009766907 3 2 0 -78.4478248132 -0.0001803000 0.007255555 0.009083836 4 3 0 -78.4481336671 -0.0003088539 0.001613146 0.001419425 5 4 0 -78.4481415423 -0.0000078752 0.000309878 0.000404204 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.4488499952 -0.0007084529 0.000329309 0.000535360 7 6 0 -78.4488505729 -0.0000005777 0.000296738 0.000152958 8 7 0 -78.4488505362 0.0000000367 0.000148911 0.000185912 9 8 0 -78.4488506711 -0.0000001349 0.000022974 0.000016186 10 9 0 -78.4488506738 -0.0000000027 0.000009489 0.000009527 11 10 0 -78.4488506743 -0.0000000005 0.000002201 0.000002225 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.5 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4488506743 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3218529759 TOTAL ELECTRON NUMBER = 15.9999869776 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.55 TOTAL CPU TIME = 212.1 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 219.2 SECONDS, CPU UTILIZATION IS 96.78% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28904 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 305897 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 588929 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 5.387597 EV STATE NUMBER 2 ENERGY = 7.834556 EV STATE NUMBER 3 ENERGY = 8.555648 EV MAX ERROR = 6.826E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.607112 EV STATE NUMBER 2 ENERGY = 7.646432 EV STATE NUMBER 3 ENERGY = 7.996135 EV MAX ERROR = 8.496E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.575029 EV STATE NUMBER 2 ENERGY = 7.631786 EV STATE NUMBER 3 ENERGY = 7.868913 EV MAX ERROR = 3.262E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.574129 EV STATE NUMBER 2 ENERGY = 7.630703 EV STATE NUMBER 3 ENERGY = 7.861955 EV MAX ERROR = 4.686E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.574115 EV STATE NUMBER 2 ENERGY = 7.630622 EV STATE NUMBER 3 ENERGY = 7.861264 EV MAX ERROR = 2.596E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 4.574115 EV STATE NUMBER 2 ENERGY = 7.630619 EV STATE NUMBER 3 ENERGY = 7.861232 EV MAX ERROR = 1.019E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 4.574115 EV STATE NUMBER 2 ENERGY = 7.630619 EV STATE NUMBER 3 ENERGY = 7.861231 EV MAX ERROR = 2.231E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0001043 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 4.574115 EV OSCILLATOR STRENGTH = 0.104666 LAMBDA DIAGNOSTIC = 0.845 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.049117 -0.016000 6 9 -0.112397 -0.000567 7 9 -0.253735 -0.022780 8 9 0.967280 -0.172534 4 10 0.037266 0.022181 7 12 0.033292 0.011244 5 13 -0.037993 -0.024473 6 14 -0.087245 -0.050303 7 14 -0.034982 -0.026581 8 14 0.054891 -0.007536 6 19 -0.040949 -0.028080 STATE # 2 ENERGY = 7.630619 EV OSCILLATOR STRENGTH = 0.024006 LAMBDA DIAGNOSTIC = 0.574 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.051051 -0.001578 6 9 0.969727 -0.018601 7 9 0.153672 -0.015355 8 9 0.160545 -0.039835 6 12 -0.049267 -0.002590 8 12 0.051339 0.004682 8 14 -0.000812 0.030983 6 18 0.061879 0.001355 STATE # 3 ENERGY = 7.861231 EV OSCILLATOR STRENGTH = 0.109297 LAMBDA DIAGNOSTIC = 0.649 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.187534 0.001921 7 9 -0.926345 0.038808 8 9 -0.218334 0.067379 8 10 0.036433 -0.000513 7 11 -0.034187 -0.003107 8 11 -0.172874 -0.000736 8 12 -0.135373 -0.002068 5 13 0.033189 0.012852 6 14 0.082839 0.032406 8 14 -0.039376 -0.007020 7 18 -0.039756 0.001049 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4488506743 0.000 1 A -78.2807550266 4.574 -0.9661 -0.0108 0.0227 0.1047 2 A -78.1684305909 7.631 -0.3559 -0.0409 0.0073 0.0240 3 A -78.1599557339 7.861 0.7267 0.1980 -0.0121 0.1093 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 3.057 -0.0096 -0.0047 0.1590 0.1593 0.0019 1 -> 3 3.287 0.0479 0.0204 -0.3292 0.3333 0.0089 2 -> 3 0.231 0.0071 -0.0022 -0.0677 0.0681 0.0000 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2807550266 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.96 TOTAL CPU TIME = 218.1 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 225.1 SECONDS, CPU UTILIZATION IS 96.87% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 1.302E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.715E-04 ITER# 2 ERROR = 7.144E-05 ITER# 3 ERROR = 6.744E-06 ITER# 4 ERROR = 7.993E-07 ITER# 5 ERROR = 1.893E-08 ITER# 6 ERROR = 5.729E-10 ITER# 7 ERROR = 1.619E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 399900 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.06 TOTAL CPU TIME = 221.1 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 228.2 SECONDS, CPU UTILIZATION IS 96.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 221.2 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 228.2 SECONDS, CPU UTILIZATION IS 96.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2091134 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 226.4 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 233.5 SECONDS, CPU UTILIZATION IS 96.96% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 226.5 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 233.6 SECONDS, CPU UTILIZATION IS 96.96% NSERCH= 12 ENERGY= -78.2807550 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0148691 0.0007338 0.0016311 2 C 6.0 -0.0003409 -0.0072612 -0.0007099 3 H 1.0 0.0021476 -0.0064356 -0.0128047 4 H 1.0 -0.0079645 0.0141184 0.0136360 5 H 1.0 -0.0038573 -0.0002393 -0.0159044 6 H 1.0 -0.0048539 -0.0009160 0.0141519 MAXIMUM GRADIENT = 0.0159044 RMS GRADIENT = 0.0089097 NSERCH: 12 E= -78.2807550266 GRAD. MAX= 0.0159044 R.M.S.= 0.0089097 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0070006298 PREDICTED ENERGY CHANGE WAS -0.0079235829 RATIO= 0.884 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.261194 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00130841 TRIM/QA STEP HAS LENGTH = 0.250000 RADIUS OF STEP TAKEN= 0.25000 CURRENT TRUST RADIUS= 0.25000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0762663292 0.0043810084 -0.3072976718 C 6.0 -1.3989138498 0.0324801810 -0.2751730573 H 1.0 -1.6745859668 -0.7738640526 0.4147247233 H 1.0 -2.0255861856 0.9203088385 -0.1418259035 H 1.0 0.4495382575 0.7445621722 0.4258141329 H 1.0 0.6121904155 -0.9278741475 -0.1169662237 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4757975 * 2.0475511 * 2.2987146 * 1.1066404 * 2 C 1.4757975 * 0.0000000 1.0964238 * 1.0948696 * 2.1012423 * 3 H 2.0475511 * 1.0964238 * 0.0000000 1.8174629 * 2.6110620 * 4 H 2.2987146 * 1.0948696 * 1.8174629 * 0.0000000 2.5454554 * 5 H 1.1066404 * 2.1012423 * 2.6110620 * 2.5454554 * 0.0000000 6 H 1.0920350 * 2.2342449 * 2.3528197 * 3.2209104 1.7658169 * 6 H 1 C 1.0920350 * 2 C 2.2342449 * 3 H 2.3528197 * 4 H 3.2209104 5 H 1.7658169 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 226.5 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 233.6 SECONDS, CPU UTILIZATION IS 96.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262550 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 226.5 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 233.6 SECONDS, CPU UTILIZATION IS 96.96% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4278622187 -78.4278622187 0.016699970 0.022916064 2 1 0 -78.4297093513 -0.0018471327 0.010205447 0.004716733 3 2 0 -78.4297404183 -0.0000310669 0.005518622 0.005498388 4 3 0 -78.4298543268 -0.0001139085 0.001764786 0.001506108 5 4 0 -78.4298640142 -0.0000096875 0.000337964 0.000270813 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.4304515574 -0.0005875432 0.000282462 0.000563035 7 6 0 -78.4304520991 -0.0000005416 0.000167611 0.000072360 8 7 0 -78.4304520893 0.0000000098 0.000105819 0.000130804 9 8 0 -78.4304521424 -0.0000000531 0.000023293 0.000016722 10 9 0 -78.4304521438 -0.0000000014 0.000009450 0.000010599 11 10 0 -78.4304521443 -0.0000000004 0.000002828 0.000003496 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.5 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4304521443 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3186575335 TOTAL ELECTRON NUMBER = 15.9999745831 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.57 TOTAL CPU TIME = 230.1 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 237.2 SECONDS, CPU UTILIZATION IS 97.00% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28860 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 305501 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 588533 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 4.764160 EV STATE NUMBER 2 ENERGY = 7.545217 EV STATE NUMBER 3 ENERGY = 8.353530 EV MAX ERROR = 6.211E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.048785 EV STATE NUMBER 2 ENERGY = 7.381590 EV STATE NUMBER 3 ENERGY = 7.863652 EV MAX ERROR = 1.282E-02 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.021338 EV STATE NUMBER 2 ENERGY = 7.377896 EV STATE NUMBER 3 ENERGY = 7.672228 EV MAX ERROR = 9.165E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.020561 EV STATE NUMBER 2 ENERGY = 7.377658 EV STATE NUMBER 3 ENERGY = 7.658539 EV MAX ERROR = 6.635E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.020549 EV STATE NUMBER 2 ENERGY = 7.377620 EV STATE NUMBER 3 ENERGY = 7.657393 EV MAX ERROR = 3.538E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 4.020549 EV STATE NUMBER 2 ENERGY = 7.377617 EV STATE NUMBER 3 ENERGY = 7.657337 EV MAX ERROR = 2.331E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 4.020549 EV STATE NUMBER 2 ENERGY = 7.377617 EV STATE NUMBER 3 ENERGY = 7.657335 EV MAX ERROR = 1.210E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0003545 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 4.020549 EV OSCILLATOR STRENGTH = 0.079968 LAMBDA DIAGNOSTIC = 0.840 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.050881 -0.016950 6 9 0.124140 0.001751 7 9 0.243152 0.026010 8 9 -0.972521 0.187799 4 10 0.032872 0.021001 7 12 -0.034237 -0.013570 5 13 0.035302 0.024341 6 14 -0.079889 -0.049604 8 14 0.057852 -0.007291 6 19 0.037245 0.027327 STATE # 2 ENERGY = 7.377617 EV OSCILLATOR STRENGTH = 0.000554 LAMBDA DIAGNOSTIC = 0.592 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.051040 0.000680 6 9 -0.933431 0.016957 7 9 0.338712 -0.005188 8 9 -0.041414 0.003642 8 11 -0.061992 -0.006452 6 12 0.043076 0.000280 6 18 0.051352 -0.002356 STATE # 3 ENERGY = 7.657335 EV OSCILLATOR STRENGTH = 0.147133 LAMBDA DIAGNOSTIC = 0.660 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.320256 -0.014796 7 9 0.878301 -0.048761 8 9 0.266520 -0.086591 4 10 -0.034771 -0.015557 8 10 0.042665 -0.001501 8 11 -0.165791 0.002158 8 12 0.132575 0.003459 5 13 -0.039782 -0.015959 6 14 0.085902 0.038411 8 14 -0.043227 -0.020256 6 18 -0.032309 -0.006146 7 18 -0.034496 0.004022 6 19 -0.031448 -0.018977 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4304521443 0.000 1 A -78.2826996660 4.021 -0.8999 -0.0228 0.0392 0.0800 2 A -78.1593297024 7.378 0.0258 0.0474 0.0122 0.0006 3 A -78.1490502581 7.657 0.8578 0.2200 -0.0113 0.1471 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 3.357 -0.0915 0.0093 -0.0162 0.0934 0.0007 1 -> 3 3.637 -0.0475 0.0019 -0.4308 0.4334 0.0167 2 -> 3 0.280 -0.1333 0.0247 -0.1044 0.1711 0.0002 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2826996660 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.93 TOTAL CPU TIME = 236.0 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 243.1 SECONDS, CPU UTILIZATION IS 97.07% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 1.323E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.384E-04 ITER# 2 ERROR = 1.503E-04 ITER# 3 ERROR = 6.549E-06 ITER# 4 ERROR = 8.598E-07 ITER# 5 ERROR = 2.189E-08 ITER# 6 ERROR = 4.587E-10 ITER# 7 ERROR = 2.392E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 399460 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.07 TOTAL CPU TIME = 239.1 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 246.2 SECONDS, CPU UTILIZATION IS 97.11% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 239.1 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 246.2 SECONDS, CPU UTILIZATION IS 97.11% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090045 WORDS. STEP CPU TIME = 5.54 TOTAL CPU TIME = 244.6 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 251.7 SECONDS, CPU UTILIZATION IS 97.17% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 244.7 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 251.8 SECONDS, CPU UTILIZATION IS 97.17% NSERCH= 13 ENERGY= -78.2826997 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0066833 0.0007673 -0.0112221 2 C 6.0 -0.0065356 -0.0051012 -0.0036612 3 H 1.0 0.0038502 -0.0053645 -0.0109867 4 H 1.0 -0.0038676 0.0092022 0.0137776 5 H 1.0 0.0022155 0.0045348 -0.0058311 6 H 1.0 -0.0023457 -0.0040387 0.0179235 MAXIMUM GRADIENT = 0.0179235 RMS GRADIENT = 0.0078515 NSERCH: 13 E= -78.2826996660 GRAD. MAX= 0.0179235 R.M.S.= 0.0078515 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0019446394 PREDICTED ENERGY CHANGE WAS -0.0015793542 RATIO= 1.231 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.214524 RADIUS OF STEP TAKEN= 0.21452 CURRENT TRUST RADIUS= 0.35355 BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0785702658 0.0031945761 -0.2656120285 C 6.0 -1.3941215828 0.0152928563 -0.2438652786 H 1.0 -1.7483544276 -0.7883581967 0.3991309463 H 1.0 -2.0027244568 0.9125276053 -0.1492989797 H 1.0 0.4771947656 0.7751545177 0.4014914850 H 1.0 0.6283444359 -0.9178173586 -0.1425701445 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4729021 * 2.0990695 * 2.2742478 * 1.0953770 * 2 C 1.4729021 * 0.0000000 1.0884760 * 1.0882878 * 2.1203066 * 3 H 2.0990695 * 1.0884760 * 0.0000000 1.8051294 * 2.7198615 * 4 H 2.2742478 * 1.0882878 * 1.8051294 * 0.0000000 2.5440599 * 5 H 1.0953770 * 2.1203066 * 2.7198615 * 2.5440599 * 0.0000000 6 H 1.0796545 * 2.2296466 * 2.4410853 * 3.2051102 1.7846577 * 6 H 1 C 1.0796545 * 2 C 2.2296466 * 3 H 2.4410853 * 4 H 3.2051102 5 H 1.7846577 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 244.7 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 251.8 SECONDS, CPU UTILIZATION IS 97.17% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262455 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 244.7 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 251.8 SECONDS, CPU UTILIZATION IS 97.17% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4443574984 -78.4443574984 0.013768744 0.016801189 2 1 0 -78.4456670743 -0.0013095759 0.004034887 0.004018184 3 2 0 -78.4457341852 -0.0000671109 0.002344539 0.002537035 4 3 0 -78.4457518298 -0.0000176447 0.000853463 0.000610054 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -78.4463965109 -0.0006446811 0.000862718 0.000562319 6 5 0 -78.4463962716 0.0000002393 0.000694498 0.000584868 7 6 0 -78.4463975395 -0.0000012679 0.000165217 0.000205182 8 7 0 -78.4463977221 -0.0000001827 0.000019949 0.000024166 9 8 0 -78.4463977244 -0.0000000022 0.000011910 0.000009335 10 9 0 -78.4463977249 -0.0000000005 0.000003342 0.000002507 11 10 0 -78.4463977250 -0.0000000000 0.000000712 0.000000473 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4463977250 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3263875147 TOTAL ELECTRON NUMBER = 15.9999722101 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.04 TOTAL CPU TIME = 248.8 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 255.9 SECONDS, CPU UTILIZATION IS 97.21% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28915 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 305996 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589028 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 5.223691 EV STATE NUMBER 2 ENERGY = 7.735864 EV STATE NUMBER 3 ENERGY = 8.590065 EV MAX ERROR = 6.972E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.452434 EV STATE NUMBER 2 ENERGY = 7.566892 EV STATE NUMBER 3 ENERGY = 8.042956 EV MAX ERROR = 1.065E-02 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.421986 EV STATE NUMBER 2 ENERGY = 7.563091 EV STATE NUMBER 3 ENERGY = 7.876400 EV MAX ERROR = 5.268E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.421156 EV STATE NUMBER 2 ENERGY = 7.562933 EV STATE NUMBER 3 ENERGY = 7.865301 EV MAX ERROR = 8.902E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.421140 EV STATE NUMBER 2 ENERGY = 7.562923 EV STATE NUMBER 3 ENERGY = 7.863946 EV MAX ERROR = 4.892E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 31 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 4.421140 EV STATE NUMBER 2 ENERGY = 7.562923 EV STATE NUMBER 3 ENERGY = 7.863894 EV MAX ERROR = 2.319E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 32 TO 33 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 4.421140 EV STATE NUMBER 2 ENERGY = 7.562923 EV STATE NUMBER 3 ENERGY = 7.863892 EV MAX ERROR = 2.820E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0004509 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 4.421140 EV OSCILLATOR STRENGTH = 0.096897 LAMBDA DIAGNOSTIC = 0.846 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.049021 0.016521 6 9 -0.122632 -0.002752 7 9 -0.228524 -0.023891 8 9 0.974034 -0.178945 4 10 -0.036244 -0.022172 7 12 0.033333 0.011784 5 13 0.037267 0.024878 6 14 -0.086637 -0.051789 8 14 0.052779 -0.007174 6 19 -0.042053 -0.029852 STATE # 2 ENERGY = 7.562923 EV OSCILLATOR STRENGTH = 0.000324 LAMBDA DIAGNOSTIC = 0.593 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.052563 0.000244 6 9 -0.950490 0.017283 7 9 0.286202 -0.001518 8 9 -0.060340 0.010501 8 11 -0.054954 -0.006391 6 12 0.046039 0.000816 6 18 0.055233 -0.001856 STATE # 3 ENERGY = 7.863892 EV OSCILLATOR STRENGTH = 0.128414 LAMBDA DIAGNOSTIC = 0.648 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 -0.264272 0.012837 7 9 -0.897840 0.041403 8 9 -0.243854 0.075291 4 10 0.032243 0.013997 8 11 0.170384 -0.000381 8 12 -0.163154 -0.004425 5 13 -0.037282 -0.014137 6 14 0.081023 0.034997 8 14 -0.035489 -0.016635 6 18 0.030262 0.006401 7 18 0.036057 -0.003700 6 19 0.030293 0.018179 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4463977250 0.000 1 A -78.2839238283 4.421 0.9450 0.0282 -0.0276 0.0969 2 A -78.1684654091 7.563 -0.0392 0.0140 0.0036 0.0003 3 A -78.1574049883 7.864 -0.7883 -0.2125 0.0049 0.1284 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 3.142 0.0202 -0.0042 -0.0444 0.0489 0.0002 1 -> 3 3.443 -0.0157 0.0012 -0.3946 0.3949 0.0132 2 -> 3 0.301 0.0391 -0.0107 0.0869 0.0959 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2839238283 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.66 TOTAL CPU TIME = 254.4 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 261.6 SECONDS, CPU UTILIZATION IS 97.27% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 1.223E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.992E-04 ITER# 2 ERROR = 1.080E-04 ITER# 3 ERROR = 7.270E-06 ITER# 4 ERROR = 8.320E-07 ITER# 5 ERROR = 2.005E-08 ITER# 6 ERROR = 5.494E-10 ITER# 7 ERROR = 1.165E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400010 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.12 TOTAL CPU TIME = 257.5 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 265.4 SECONDS, CPU UTILIZATION IS 97.02% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 257.5 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 265.4 SECONDS, CPU UTILIZATION IS 97.02% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090859 WORDS. STEP CPU TIME = 5.50 TOTAL CPU TIME = 263.0 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 271.0 SECONDS, CPU UTILIZATION IS 97.08% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 263.1 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 271.1 SECONDS, CPU UTILIZATION IS 97.08% NSERCH= 14 ENERGY= -78.2839238 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0129560 -0.0015146 -0.0043405 2 C 6.0 -0.0090077 -0.0060310 0.0001130 3 H 1.0 0.0030542 -0.0019496 -0.0151607 4 H 1.0 -0.0004529 0.0057211 0.0149427 5 H 1.0 -0.0005742 0.0032368 -0.0118322 6 H 1.0 -0.0059754 0.0005373 0.0162778 MAXIMUM GRADIENT = 0.0162778 RMS GRADIENT = 0.0083582 NSERCH: 14 E= -78.2839238283 GRAD. MAX= 0.0162778 R.M.S.= 0.0083582 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0012241623 PREDICTED ENERGY CHANGE WAS -0.0009496815 RATIO= 1.289 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.303861 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00002522 TRIM/QA STEP HAS LENGTH = 0.303383 RADIUS OF STEP TAKEN= 0.30338 CURRENT TRUST RADIUS= 0.30338 BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0710598633 0.0018548396 -0.3026021415 C 6.0 -1.3629232794 0.0315425921 -0.2808832154 H 1.0 -1.6562228550 -0.7448010238 0.4359963655 H 1.0 -2.0085964779 0.9004800782 -0.1520904191 H 1.0 0.4051262416 0.7399830968 0.4440239807 H 1.0 0.5904655074 -0.9290655829 -0.1451685704 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4344549 * 2.0215163 * 2.2704959 * 1.1017641 * 2 C 1.4344549 * 0.0000000 1.0966542 * 1.0901990 * 2.0379837 * 3 H 2.0215163 * 1.0966542 * 0.0000000 1.7824038 * 2.5404347 * 4 H 2.2704959 * 1.0901990 * 1.7824038 * 0.0000000 2.4914191 * 5 H 1.1017641 * 2.0379837 * 2.5404347 * 2.4914191 * 0.0000000 6 H 1.0775808 * 2.1810351 * 2.3279422 * 3.1784286 1.7796691 * 6 H 1 C 1.0775808 * 2 C 2.1810351 * 3 H 2.3279422 * 4 H 3.1784286 5 H 1.7796691 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 263.1 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 271.1 SECONDS, CPU UTILIZATION IS 97.08% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262583 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 263.2 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 271.1 SECONDS, CPU UTILIZATION IS 97.08% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4301326673 -78.4301326673 0.012308376 0.023761845 2 1 0 -78.4320346766 -0.0019020093 0.003995852 0.005241171 3 2 0 -78.4320975281 -0.0000628515 0.002110993 0.001373445 4 3 0 -78.4321024895 -0.0000049614 0.000929639 0.001218883 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -78.4324120076 -0.0003095181 0.000445656 0.000510458 6 5 0 -78.4324127692 -0.0000007616 0.000086100 0.000053121 7 6 0 -78.4324128060 -0.0000000368 0.000037489 0.000030779 8 7 0 -78.4324128099 -0.0000000039 0.000029555 0.000029065 9 8 0 -78.4324128127 -0.0000000028 0.000009867 0.000013265 10 9 0 -78.4324128135 -0.0000000008 0.000001754 0.000001482 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.5 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4324128135 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3342468263 TOTAL ELECTRON NUMBER = 15.9999886639 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.54 TOTAL CPU TIME = 266.7 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 274.6 SECONDS, CPU UTILIZATION IS 97.11% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28865 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 305546 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 588578 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 4.719244 EV STATE NUMBER 2 ENERGY = 7.810161 EV STATE NUMBER 3 ENERGY = 8.345518 EV MAX ERROR = 6.170E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.042876 EV STATE NUMBER 2 ENERGY = 7.633820 EV STATE NUMBER 3 ENERGY = 8.112975 EV MAX ERROR = 9.210E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.018332 EV STATE NUMBER 2 ENERGY = 7.628871 EV STATE NUMBER 3 ENERGY = 7.932943 EV MAX ERROR = 6.438E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.017658 EV STATE NUMBER 2 ENERGY = 7.628575 EV STATE NUMBER 3 ENERGY = 7.917382 EV MAX ERROR = 1.013E-04 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.017644 EV STATE NUMBER 2 ENERGY = 7.628552 EV STATE NUMBER 3 ENERGY = 7.915831 EV MAX ERROR = 3.071E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 31 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 4.017644 EV STATE NUMBER 2 ENERGY = 7.628552 EV STATE NUMBER 3 ENERGY = 7.915789 EV MAX ERROR = 2.424E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 32 TO 33 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 4.017644 EV STATE NUMBER 2 ENERGY = 7.628551 EV STATE NUMBER 3 ENERGY = 7.915787 EV MAX ERROR = 4.954E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0005499 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 4.017644 EV OSCILLATOR STRENGTH = 0.072673 LAMBDA DIAGNOSTIC = 0.840 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.048497 0.016465 6 9 0.103798 0.001281 7 9 0.232272 0.028787 8 9 0.977719 -0.184045 4 10 -0.033011 -0.021166 7 12 0.034147 0.014427 5 13 0.034769 0.024509 6 14 0.071083 0.044618 8 14 0.049281 -0.006080 6 19 0.036540 0.028199 STATE # 2 ENERGY = 7.628551 EV OSCILLATOR STRENGTH = 0.004257 LAMBDA DIAGNOSTIC = 0.602 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.054038 -0.001888 6 9 -0.897081 0.014675 7 9 0.416771 -0.010101 8 10 -0.041316 0.000485 8 11 -0.103716 -0.005358 6 12 -0.040848 -0.000074 6 14 -0.030528 -0.006641 6 18 -0.049826 0.002875 STATE # 3 ENERGY = 7.915787 EV OSCILLATOR STRENGTH = 0.123178 LAMBDA DIAGNOSTIC = 0.648 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.413317 -0.017405 7 9 0.805212 -0.047665 8 9 -0.240084 0.078537 4 10 0.035537 0.015884 8 10 -0.093247 0.001172 8 11 -0.293600 0.001351 8 12 0.147264 0.002435 5 13 -0.037442 -0.016265 6 14 -0.072052 -0.033087 6 18 0.032773 0.002864 6 19 -0.032907 -0.018442 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4324128135 0.000 1 A -78.2847671067 4.018 0.8582 0.0272 -0.0333 0.0727 2 A -78.1520686958 7.629 -0.1362 -0.0645 0.0085 0.0043 3 A -78.1415129855 7.916 -0.7600 -0.2397 0.0053 0.1232 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 3.611 0.0285 0.0227 -0.0697 0.0787 0.0005 1 -> 3 3.898 0.0599 0.0199 -0.4882 0.4923 0.0231 2 -> 3 0.287 0.0199 -0.0152 -0.0327 0.0412 0.0000 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2847671067 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.69 TOTAL CPU TIME = 272.4 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 280.3 SECONDS, CPU UTILIZATION IS 97.17% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 1.182E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.649E-04 ITER# 2 ERROR = 1.466E-04 ITER# 3 ERROR = 5.896E-06 ITER# 4 ERROR = 7.352E-07 ITER# 5 ERROR = 2.047E-08 ITER# 6 ERROR = 3.871E-10 ITER# 7 ERROR = 1.779E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 399510 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.09 TOTAL CPU TIME = 275.5 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 283.4 SECONDS, CPU UTILIZATION IS 97.20% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 275.5 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 283.4 SECONDS, CPU UTILIZATION IS 97.20% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2088296 WORDS. STEP CPU TIME = 5.27 TOTAL CPU TIME = 280.7 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 288.7 SECONDS, CPU UTILIZATION IS 97.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 280.8 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 288.8 SECONDS, CPU UTILIZATION IS 97.25% NSERCH= 15 ENERGY= -78.2847671 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0022291 -0.0046401 -0.0073976 2 C 6.0 0.0103490 -0.0035378 -0.0040072 3 H 1.0 0.0038384 -0.0034745 -0.0122984 4 H 1.0 -0.0016768 0.0049248 0.0164217 5 H 1.0 -0.0037683 0.0051823 -0.0088861 6 H 1.0 -0.0109714 0.0015453 0.0161677 MAXIMUM GRADIENT = 0.0164217 RMS GRADIENT = 0.0081509 NSERCH: 15 E= -78.2847671067 GRAD. MAX= 0.0164217 R.M.S.= 0.0081509 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0008432784 PREDICTED ENERGY CHANGE WAS -0.0011218153 RATIO= 0.752 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.559722 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00560928 TRIM/QA STEP HAS LENGTH = 0.429048 RADIUS OF STEP TAKEN= 0.42905 CURRENT TRUST RADIUS= 0.42905 BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0669239223 0.0111893379 -0.2308537665 C 6.0 -1.3852219989 0.0070443968 -0.2140033042 H 1.0 -1.7899355791 -0.7923729752 0.4191704085 H 1.0 -2.0007618270 0.9021296968 -0.1950406137 H 1.0 0.5094671611 0.7778765917 0.4123685528 H 1.0 0.6384373217 -0.9058730480 -0.1923652769 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4522496 * 2.1251285 * 2.2517508 * 1.0942526 * 2 C 1.4522496 * 0.0000000 1.0971646 * 1.0864744 * 2.1392454 * 3 H 2.1251285 * 1.0971646 * 0.0000000 1.8146741 * 2.7844179 * 4 H 2.2517508 * 1.0864744 * 1.8146741 * 0.0000000 2.5856594 * 5 H 1.0942526 * 2.1392454 * 2.7844179 * 2.5856594 * 0.0000000 6 H 1.0812550 * 2.2201539 * 2.5067615 * 3.1991019 1.7936971 * 6 H 1 C 1.0812550 * 2 C 2.2201539 * 3 H 2.5067615 * 4 H 3.1991019 5 H 1.7936971 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 280.8 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 288.8 SECONDS, CPU UTILIZATION IS 97.25% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262361 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 280.9 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 288.8 SECONDS, CPU UTILIZATION IS 97.25% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4500637749 -78.4500637749 0.017877332 0.034979129 2 1 0 -78.4544576850 -0.0043939100 0.007105589 0.008579891 3 2 0 -78.4546303576 -0.0001726727 0.001687115 0.001900556 4 3 0 -78.4546445768 -0.0000142191 0.000760617 0.000525106 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -78.4551495063 -0.0005049296 0.000781151 0.000546403 6 5 0 -78.4551498861 -0.0000003798 0.000527747 0.000423018 7 6 0 -78.4551504340 -0.0000005479 0.000233271 0.000250874 8 7 0 -78.4551506391 -0.0000002051 0.000026052 0.000027969 9 8 0 -78.4551506431 -0.0000000040 0.000012744 0.000011173 10 9 0 -78.4551506439 -0.0000000008 0.000004424 0.000003080 11 10 0 -78.4551506440 -0.0000000001 0.000000729 0.000000573 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4551506440 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3300760079 TOTAL ELECTRON NUMBER = 15.9999438804 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.04 TOTAL CPU TIME = 284.9 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 292.9 SECONDS, CPU UTILIZATION IS 97.29% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28945 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306266 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589298 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 5.331580 EV STATE NUMBER 2 ENERGY = 7.936847 EV STATE NUMBER 3 ENERGY = 8.636670 EV MAX ERROR = 7.512E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.553143 EV STATE NUMBER 2 ENERGY = 7.750823 EV STATE NUMBER 3 ENERGY = 8.344575 EV MAX ERROR = 1.115E-02 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.523624 EV STATE NUMBER 2 ENERGY = 7.746066 EV STATE NUMBER 3 ENERGY = 8.113170 EV MAX ERROR = 5.905E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.522925 EV STATE NUMBER 2 ENERGY = 7.745745 EV STATE NUMBER 3 ENERGY = 8.084269 EV MAX ERROR = 1.800E-04 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 4.522916 EV STATE NUMBER 2 ENERGY = 7.745726 EV STATE NUMBER 3 ENERGY = 8.081501 EV MAX ERROR = 1.217E-05 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 31 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 4.522916 EV STATE NUMBER 2 ENERGY = 7.745726 EV STATE NUMBER 3 ENERGY = 8.081357 EV MAX ERROR = 7.540E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 32 TO 33 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 4.522916 EV STATE NUMBER 2 ENERGY = 7.745726 EV STATE NUMBER 3 ENERGY = 8.081350 EV MAX ERROR = 3.245E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0009756 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 4.522916 EV OSCILLATOR STRENGTH = 0.094532 LAMBDA DIAGNOSTIC = 0.850 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.044203 -0.015625 6 9 -0.104406 -0.003695 7 9 0.200499 0.024629 8 9 -0.981974 0.174883 4 10 -0.038091 -0.022988 8 11 -0.041320 -0.006284 7 12 0.036380 0.012622 5 13 0.037206 0.025429 6 14 -0.083518 -0.050278 8 14 -0.041675 0.006171 6 19 -0.043983 -0.031646 STATE # 2 ENERGY = 7.745726 EV OSCILLATOR STRENGTH = 0.002152 LAMBDA DIAGNOSTIC = 0.610 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.054955 -0.001138 6 9 -0.881021 0.014573 7 9 -0.453585 0.007750 8 11 -0.084368 -0.006049 6 12 -0.046425 -0.000925 8 12 0.038098 0.000067 6 18 0.050361 -0.003400 STATE # 3 ENERGY = 8.081350 EV OSCILLATOR STRENGTH = 0.098732 LAMBDA DIAGNOSTIC = 0.628 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 -0.441150 0.016455 7 9 0.809242 -0.035237 8 9 0.206056 -0.062561 8 10 -0.052838 0.000427 8 11 0.161805 -0.000292 6 12 -0.031292 -0.003510 8 12 -0.266089 -0.005672 5 13 -0.034146 -0.012615 6 14 0.064680 0.028768 6 18 0.038168 0.004691 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4551506440 0.000 1 A -78.2889365218 4.523 0.9226 0.0387 -0.0208 0.0945 2 A -78.1705004502 7.746 0.1052 0.0165 0.0015 0.0022 3 A -78.1581664719 8.081 -0.6739 -0.2107 0.0087 0.0987 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 3.223 0.0187 -0.0057 -0.0173 0.0261 0.0001 1 -> 3 3.558 0.0140 0.0184 -0.4069 0.4075 0.0145 2 -> 3 0.336 0.0241 0.0005 0.0290 0.0377 0.0000 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2889365218 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.73 TOTAL CPU TIME = 290.6 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 298.6 SECONDS, CPU UTILIZATION IS 97.34% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 9.555E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.626E-04 ITER# 2 ERROR = 5.306E-05 ITER# 3 ERROR = 5.978E-06 ITER# 4 ERROR = 7.607E-07 ITER# 5 ERROR = 2.054E-08 ITER# 6 ERROR = 5.823E-10 ITER# 7 ERROR = 1.140E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400310 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.29 TOTAL CPU TIME = 293.9 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 301.9 SECONDS, CPU UTILIZATION IS 97.36% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 293.9 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 301.9 SECONDS, CPU UTILIZATION IS 97.36% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2092168 WORDS. STEP CPU TIME = 5.20 TOTAL CPU TIME = 299.1 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 307.1 SECONDS, CPU UTILIZATION IS 97.40% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 299.2 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 307.2 SECONDS, CPU UTILIZATION IS 97.40% NSERCH= 16 ENERGY= -78.2889365 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0127495 -0.0004163 -0.0039412 2 C 6.0 -0.0091610 -0.0008415 -0.0037843 3 H 1.0 0.0017754 -0.0071539 -0.0133822 4 H 1.0 0.0013477 0.0056804 0.0167492 5 H 1.0 -0.0013059 0.0042883 -0.0139315 6 H 1.0 -0.0054058 -0.0015571 0.0182900 MAXIMUM GRADIENT = 0.0182900 RMS GRADIENT = 0.0088368 NSERCH: 16 E= -78.2889365218 GRAD. MAX= 0.0182900 R.M.S.= 0.0088368 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0041694151 PREDICTED ENERGY CHANGE WAS -0.0033658047 RATIO= 1.239 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.711765 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00531119 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0577722561 0.0100265366 -0.2837316889 C 6.0 -1.3960285489 0.0379529686 -0.2782424817 H 1.0 -1.6255620119 -0.7161820620 0.4879356184 H 1.0 -2.0403554199 0.8939148505 -0.2205490034 H 1.0 0.4245841358 0.6916986444 0.4951174794 H 1.0 0.6184985889 -0.9174169382 -0.2012539237 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4540794 * 1.9890861 * 2.2775843 * 1.0981047 * 2 C 1.4540794 * 0.0000000 1.0992880 * 1.0729196 * 2.0832906 * 3 H 1.9890861 * 1.0992880 * 0.0000000 1.8073229 * 2.4870221 * 4 H 2.2775843 * 1.0729196 * 1.8073229 * 0.0000000 2.5746838 * 5 H 1.0981047 * 2.0832906 * 2.4870221 * 2.5746838 * 0.0000000 6 H 1.0869075 * 2.2309143 * 2.3561167 * 3.2172659 1.7640263 * 6 H 1 C 1.0869075 * 2 C 2.2309143 * 3 H 2.3561167 * 4 H 3.2172659 5 H 1.7640263 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 299.2 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 307.2 SECONDS, CPU UTILIZATION IS 97.40% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262422 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 299.2 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 307.2 SECONDS, CPU UTILIZATION IS 97.40% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4117448563 -78.4117448563 0.028508811 0.037895667 2 1 0 -78.4174311109 -0.0056862546 0.007947449 0.008514305 3 2 0 -78.4176866652 -0.0002555543 0.005681669 0.004154438 4 3 0 -78.4177598747 -0.0000732095 0.002162262 0.002606860 5 4 0 -78.4177815238 -0.0000216491 0.000552377 0.000440628 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.4180589837 -0.0002774599 0.000561581 0.000549179 7 6 0 -78.4180597791 -0.0000007954 0.000347253 0.000167435 8 7 0 -78.4180597480 0.0000000312 0.000182381 0.000251099 9 8 0 -78.4180599517 -0.0000002037 0.000029126 0.000025449 10 9 0 -78.4180599556 -0.0000000039 0.000014010 0.000018029 11 10 0 -78.4180599574 -0.0000000018 0.000005587 0.000005322 12 11 0 -78.4180599576 -0.0000000002 0.000001288 0.000001388 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.1 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4180599576 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3302433137 TOTAL ELECTRON NUMBER = 15.9999628774 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.11 TOTAL CPU TIME = 303.4 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 311.3 SECONDS, CPU UTILIZATION IS 97.44% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28926 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306095 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589127 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 4.139416 EV STATE NUMBER 2 ENERGY = 7.621110 EV STATE NUMBER 3 ENERGY = 8.064157 EV MAX ERROR = 6.189E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.470047 EV STATE NUMBER 2 ENERGY = 7.427864 EV STATE NUMBER 3 ENERGY = 7.927201 EV MAX ERROR = 2.027E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.447231 EV STATE NUMBER 2 ENERGY = 7.418718 EV STATE NUMBER 3 ENERGY = 7.841909 EV MAX ERROR = 1.083E-03 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.446619 EV STATE NUMBER 2 ENERGY = 7.416896 EV STATE NUMBER 3 ENERGY = 7.817962 EV MAX ERROR = 1.156E-04 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.446609 EV STATE NUMBER 2 ENERGY = 7.416550 EV STATE NUMBER 3 ENERGY = 7.815827 EV MAX ERROR = 6.852E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.446609 EV STATE NUMBER 2 ENERGY = 7.416537 EV STATE NUMBER 3 ENERGY = 7.815702 EV MAX ERROR = 5.339E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.446609 EV STATE NUMBER 2 ENERGY = 7.416537 EV STATE NUMBER 3 ENERGY = 7.815697 EV MAX ERROR = 3.187E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0020081 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.446609 EV OSCILLATOR STRENGTH = 0.058547 LAMBDA DIAGNOSTIC = 0.844 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.045035 0.015722 6 9 0.066251 -0.003892 7 9 -0.217694 -0.029766 8 9 0.990558 -0.211763 4 10 0.030256 0.020659 8 11 0.033085 0.008236 7 12 -0.036784 -0.017870 5 13 0.030602 0.023745 6 14 -0.065166 -0.041876 8 14 -0.048896 0.005882 6 19 -0.033066 -0.025258 STATE # 2 ENERGY = 7.416537 EV OSCILLATOR STRENGTH = 0.009205 LAMBDA DIAGNOSTIC = 0.564 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.052792 -0.001280 5 9 0.049621 -0.000018 6 9 0.978137 -0.019862 7 9 -0.142870 0.016739 8 9 -0.107009 0.029133 6 12 0.045881 0.000919 8 12 0.038519 0.000906 6 18 -0.057928 0.000633 STATE # 3 ENERGY = 7.815697 EV OSCILLATOR STRENGTH = 0.077782 LAMBDA DIAGNOSTIC = 0.637 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.139533 0.004014 7 9 0.805491 -0.043512 8 9 0.169684 -0.064385 8 10 -0.395212 0.006596 7 11 0.037285 0.003663 8 11 0.300719 0.000238 8 12 -0.223202 -0.000491 6 14 -0.068331 -0.027479 8 22 -0.030782 -0.003642 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4180599576 0.000 1 A -78.2913994022 3.447 -0.8308 -0.0547 0.0131 0.0585 2 A -78.1455072169 7.417 0.2141 0.0646 -0.0257 0.0092 3 A -78.1308383733 7.816 -0.5858 -0.2511 0.0064 0.0778 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 3.970 0.1291 -0.0058 -0.1640 0.2088 0.0042 1 -> 3 4.369 -0.0218 -0.0879 0.4643 0.4730 0.0240 2 -> 3 0.399 -0.1325 0.0602 -0.0476 0.1531 0.0002 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2913994022 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.84 TOTAL CPU TIME = 309.2 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 317.2 SECONDS, CPU UTILIZATION IS 97.48% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 9.584E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 7.390E-04 ITER# 2 ERROR = 1.616E-04 ITER# 3 ERROR = 6.767E-06 ITER# 4 ERROR = 9.114E-07 ITER# 5 ERROR = 5.423E-08 ITER# 6 ERROR = 4.324E-09 ITER# 7 ERROR = 1.780E-10 ITER# 8 ERROR = 4.087E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400120 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.52 TOTAL CPU TIME = 312.7 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 320.7 SECONDS, CPU UTILIZATION IS 97.51% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 312.7 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 320.7 SECONDS, CPU UTILIZATION IS 97.51% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089473 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 318.1 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 327.2 SECONDS, CPU UTILIZATION IS 97.21% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 318.1 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 327.3 SECONDS, CPU UTILIZATION IS 97.21% NSERCH= 17 ENERGY= -78.2913994 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0125045 -0.0026497 -0.0065299 2 C 6.0 -0.0211011 0.0120096 -0.0061643 3 H 1.0 0.0087294 -0.0071451 -0.0097299 4 H 1.0 0.0052218 -0.0021251 0.0131095 5 H 1.0 -0.0025839 0.0024817 -0.0085162 6 H 1.0 -0.0027708 -0.0025714 0.0178308 MAXIMUM GRADIENT = 0.0211011 RMS GRADIENT = 0.0096513 NSERCH: 17 E= -78.2913994022 GRAD. MAX= 0.0211011 R.M.S.= 0.0096513 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0024628804 PREDICTED ENERGY CHANGE WAS -0.0032535565 RATIO= 0.757 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.321287 RADIUS OF STEP TAKEN= 0.32129 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0532985911 0.0182639162 -0.3134922761 C 6.0 -1.3699045411 0.0413569428 -0.3122272375 H 1.0 -1.5459008787 -0.6491025418 0.5403533778 H 1.0 -2.0647065703 0.8712204202 -0.2438359469 H 1.0 0.3723179225 0.6386088829 0.5575481160 H 1.0 0.5938044766 -0.9203536203 -0.2290700333 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4233910 * 1.9318047 * 2.2843670 * 1.1159357 * 2 C 1.4233910 * 0.0000000 1.1111268 * 1.0844817 * 2.0368010 * 3 H 1.9318047 * 1.1111268 * 0.0000000 1.7875945 * 2.3104241 * 4 H 2.2843670 * 1.0844817 * 1.7875945 * 0.0000000 2.5759295 * 5 H 1.1159357 * 2.0368010 * 2.3104241 * 2.5759295 * 0.0000000 6 H 1.0864054 * 2.1881397 * 2.2899626 * 3.2058753 1.7601672 * 6 H 1 C 1.0864054 * 2 C 2.1881397 * 3 H 2.2899626 * 4 H 3.2058753 5 H 1.7601672 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 318.2 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 327.3 SECONDS, CPU UTILIZATION IS 97.21% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262375 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 318.2 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 327.3 SECONDS, CPU UTILIZATION IS 97.21% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3922054826 -78.3922054826 0.016989652 0.025094558 2 1 0 -78.3943301505 -0.0021246679 0.006716424 0.004393664 3 2 0 -78.3943994933 -0.0000693428 0.003845820 0.002609182 4 3 0 -78.3944285669 -0.0000290736 0.001169232 0.001510862 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -78.3943674225 0.0000611444 0.000754898 0.000533262 6 5 0 -78.3943681948 -0.0000007723 0.000512521 0.000349662 7 6 0 -78.3943683276 -0.0000001328 0.000237388 0.000288525 8 7 0 -78.3943686461 -0.0000003185 0.000038083 0.000041073 9 8 0 -78.3943686536 -0.0000000075 0.000014397 0.000011550 10 9 0 -78.3943686544 -0.0000000008 0.000005064 0.000005366 11 10 0 -78.3943686545 -0.0000000001 0.000001428 0.000001709 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.1 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3943686545 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3307664818 TOTAL ELECTRON NUMBER = 15.9999919356 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.16 TOTAL CPU TIME = 322.3 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 331.5 SECONDS, CPU UTILIZATION IS 97.24% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28876 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 305645 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 588677 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.361951 EV STATE NUMBER 2 ENERGY = 7.508316 EV STATE NUMBER 3 ENERGY = 7.601330 EV MAX ERROR = 5.471E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.773137 EV STATE NUMBER 2 ENERGY = 7.332246 EV STATE NUMBER 3 ENERGY = 7.477232 EV MAX ERROR = 1.706E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.754998 EV STATE NUMBER 2 ENERGY = 7.324949 EV STATE NUMBER 3 ENERGY = 7.466772 EV MAX ERROR = 8.729E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.754492 EV STATE NUMBER 2 ENERGY = 7.323060 EV STATE NUMBER 3 ENERGY = 7.463672 EV MAX ERROR = 1.222E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.754483 EV STATE NUMBER 2 ENERGY = 7.322613 EV STATE NUMBER 3 ENERGY = 7.463387 EV MAX ERROR = 8.501E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.754483 EV STATE NUMBER 2 ENERGY = 7.322596 EV STATE NUMBER 3 ENERGY = 7.463358 EV MAX ERROR = 7.287E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0019043 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.754483 EV OSCILLATOR STRENGTH = 0.037261 LAMBDA DIAGNOSTIC = 0.839 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.043391 0.015244 6 9 0.064479 -0.004584 7 9 0.186338 0.033001 8 9 1.007184 -0.250322 8 11 0.032892 0.009457 7 12 -0.034878 -0.020297 6 14 -0.054393 -0.037898 8 14 -0.044258 0.006165 STATE # 2 ENERGY = 7.322596 EV OSCILLATOR STRENGTH = 0.000638 LAMBDA DIAGNOSTIC = 0.575 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.054606 0.000234 5 9 -0.067307 0.000647 6 9 -0.982193 0.020347 7 9 0.091132 0.006687 8 9 0.055439 -0.010511 8 10 -0.089381 0.000194 8 11 -0.050776 -0.005804 6 12 0.045149 0.000722 6 18 0.054425 -0.002173 STATE # 3 ENERGY = 7.463358 EV OSCILLATOR STRENGTH = 0.003483 LAMBDA DIAGNOSTIC = 0.556 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.033961 -0.001499 5 9 0.031660 -0.001185 6 9 -0.105858 0.006621 7 9 -0.133172 0.010153 8 9 0.035307 -0.012032 8 10 0.962741 -0.017024 8 11 0.153604 -0.001783 8 12 0.106843 -0.000275 8 13 0.047842 -0.003311 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3943686545 0.000 1 A -78.2931432483 2.754 0.7391 0.0749 -0.0158 0.0373 2 A -78.1252681777 7.323 0.0476 0.0224 -0.0281 0.0006 3 A -78.1200952844 7.463 -0.0082 0.1317 0.0403 0.0035 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.568 -0.1166 0.0310 0.0777 0.1435 0.0023 1 -> 3 4.709 -0.4348 -0.2607 0.1901 0.5414 0.0338 2 -> 3 0.141 -0.0822 0.0970 -0.1321 0.1834 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2931432483 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.26 TOTAL CPU TIME = 327.6 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 336.7 SECONDS, CPU UTILIZATION IS 97.28% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 8.553E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 9.123E-04 ITER# 2 ERROR = 1.546E-04 ITER# 3 ERROR = 7.752E-06 ITER# 4 ERROR = 8.713E-07 ITER# 5 ERROR = 1.087E-07 ITER# 6 ERROR = 8.439E-09 ITER# 7 ERROR = 2.585E-10 ITER# 8 ERROR = 7.515E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 399620 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.30 TOTAL CPU TIME = 330.9 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 340.0 SECONDS, CPU UTILIZATION IS 97.31% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 330.9 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 340.0 SECONDS, CPU UTILIZATION IS 97.31% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2085656 WORDS. STEP CPU TIME = 5.38 TOTAL CPU TIME = 336.3 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 345.4 SECONDS, CPU UTILIZATION IS 97.35% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 336.4 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 345.5 SECONDS, CPU UTILIZATION IS 97.35% NSERCH= 18 ENERGY= -78.2931432 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004506 -0.0075825 -0.0175767 2 C 6.0 0.0013665 0.0094538 -0.0137154 3 H 1.0 0.0094241 -0.0087312 -0.0041263 4 H 1.0 -0.0008664 0.0023265 0.0154452 5 H 1.0 -0.0039702 0.0066786 0.0009566 6 H 1.0 -0.0064044 -0.0021453 0.0190166 MAXIMUM GRADIENT = 0.0190166 RMS GRADIENT = 0.0092536 NSERCH: 18 E= -78.2931432483 GRAD. MAX= 0.0190166 R.M.S.= 0.0092536 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0017438461 PREDICTED ENERGY CHANGE WAS -0.0017109684 RATIO= 1.019 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.552252 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00302617 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0473977537 0.0197309390 -0.2443504609 C 6.0 -1.3704521000 0.0125979663 -0.2276212261 H 1.0 -1.7118617066 -0.7207582532 0.5014458644 H 1.0 -2.0296261523 0.8814264513 -0.2653052187 H 1.0 0.4717563229 0.7067076533 0.4955225011 H 1.0 0.6316948822 -0.8997107568 -0.2604154598 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4179665 * 2.0492755 * 2.2487745 * 1.0951846 * 2 C 1.4179665 * 0.0000000 1.0889953 * 1.0912348 * 2.0972499 * 3 H 2.0492755 * 1.0889953 * 0.0000000 1.8044050 * 2.6088085 * 4 H 2.2487745 * 1.0912348 * 1.8044050 * 0.0000000 2.6203625 * 5 H 1.0951846 * 2.0972499 * 2.6088085 * 2.6203625 * 0.0000000 6 H 1.0895110 * 2.2004489 * 2.4707720 * 3.2023590 1.7825831 * 6 H 1 C 1.0895110 * 2 C 2.2004489 * 3 H 2.4707720 * 4 H 3.2023590 5 H 1.7825831 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 336.4 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 345.5 SECONDS, CPU UTILIZATION IS 97.35% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262467 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 336.4 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 345.5 SECONDS, CPU UTILIZATION IS 97.35% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4278908557 -78.4278908557 0.029715759 0.043268329 2 1 0 -78.4343665739 -0.0064757181 0.008272398 0.008718024 3 2 0 -78.4346393247 -0.0002727508 0.004480210 0.004794603 4 3 0 -78.4347075465 -0.0000682218 0.001294860 0.000991317 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -78.4348672008 -0.0001596543 0.001405476 0.000696071 6 5 0 -78.4348661080 0.0000010927 0.001023828 0.000984979 7 6 0 -78.4348699084 -0.0000038003 0.000214721 0.000218524 8 7 0 -78.4348700925 -0.0000001841 0.000035265 0.000032698 9 8 0 -78.4348700989 -0.0000000064 0.000016739 0.000010737 10 9 0 -78.4348701004 -0.0000000015 0.000004576 0.000003169 11 10 0 -78.4348701005 -0.0000000001 0.000001156 0.000000889 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4348701005 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3380686479 TOTAL ELECTRON NUMBER = 15.9999698672 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.06 TOTAL CPU TIME = 340.5 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 349.6 SECONDS, CPU UTILIZATION IS 97.38% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28934 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306167 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589199 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 4.394727 EV STATE NUMBER 2 ENERGY = 7.864998 EV STATE NUMBER 3 ENERGY = 8.324653 EV MAX ERROR = 6.799E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.723911 EV STATE NUMBER 2 ENERGY = 7.665134 EV STATE NUMBER 3 ENERGY = 8.213815 EV MAX ERROR = 1.915E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.701977 EV STATE NUMBER 2 ENERGY = 7.658597 EV STATE NUMBER 3 ENERGY = 8.176090 EV MAX ERROR = 1.648E-03 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.701466 EV STATE NUMBER 2 ENERGY = 7.658001 EV STATE NUMBER 3 ENERGY = 8.097052 EV MAX ERROR = 5.029E-04 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.701456 EV STATE NUMBER 2 ENERGY = 7.657950 EV STATE NUMBER 3 ENERGY = 8.088578 EV MAX ERROR = 2.388E-05 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.701456 EV STATE NUMBER 2 ENERGY = 7.657946 EV STATE NUMBER 3 ENERGY = 8.087914 EV MAX ERROR = 3.503E-06 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.701456 EV STATE NUMBER 2 ENERGY = 7.657946 EV STATE NUMBER 3 ENERGY = 8.087870 EV MAX ERROR = 1.364E-07 / 1.000E-07 ITERATION # 8 CURRENT VECTORS 36 TO 37 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.701456 EV STATE NUMBER 2 ENERGY = 7.657946 EV STATE NUMBER 3 ENERGY = 8.087869 EV MAX ERROR = 2.168E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 37 / 150 NUMBER OF ITERATIONS / MAX = 8 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0024424 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.701456 EV OSCILLATOR STRENGTH = 0.059058 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.040173 -0.015050 6 9 -0.081213 -0.002486 7 9 0.173941 0.030709 8 9 0.995900 -0.199323 4 10 -0.033904 -0.022577 8 11 0.048063 0.007093 7 12 0.037051 0.015681 5 13 -0.031856 -0.025430 6 14 -0.065651 -0.043729 8 14 0.034963 -0.005431 6 19 0.038314 0.030320 STATE # 2 ENERGY = 7.657946 EV OSCILLATOR STRENGTH = 0.002461 LAMBDA DIAGNOSTIC = 0.625 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.057282 0.000852 6 9 0.888975 -0.016284 7 9 0.428444 -0.006823 8 10 0.033453 -0.000070 8 11 -0.109156 -0.004978 6 12 0.048481 0.002336 8 12 0.053589 0.002274 6 18 -0.050402 0.003769 STATE # 3 ENERGY = 8.087869 EV OSCILLATOR STRENGTH = 0.061388 LAMBDA DIAGNOSTIC = 0.625 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.413116 -0.018863 7 9 -0.730202 0.034898 8 9 0.152049 -0.053970 8 10 -0.268954 0.003874 7 11 -0.034853 -0.002774 8 11 0.267766 -0.000773 8 12 -0.349599 -0.003552 6 14 -0.048774 -0.022453 6 18 -0.030736 -0.001653 8 22 -0.032304 -0.005387 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4348701005 0.000 1 A -78.2988440894 3.701 0.8036 0.0703 -0.0240 0.0591 2 A -78.1534457587 7.658 -0.1143 -0.0022 -0.0077 0.0025 3 A -78.1376463836 8.088 0.4954 0.2538 0.0011 0.0614 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 3.956 -0.0604 0.0139 0.0242 0.0666 0.0004 1 -> 3 4.386 -0.0627 -0.0757 0.4874 0.4973 0.0266 2 -> 3 0.430 0.0431 0.0331 -0.0473 0.0720 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2988440894 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 6.11 TOTAL CPU TIME = 346.6 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 355.7 SECONDS, CPU UTILIZATION IS 97.42% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 6.924E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.945E-04 ITER# 2 ERROR = 2.221E-05 ITER# 3 ERROR = 3.034E-06 ITER# 4 ERROR = 5.523E-07 ITER# 5 ERROR = 2.261E-08 ITER# 6 ERROR = 6.571E-10 ITER# 7 ERROR = 5.417E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400200 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.06 TOTAL CPU TIME = 349.6 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 358.8 SECONDS, CPU UTILIZATION IS 97.44% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 349.6 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 358.8 SECONDS, CPU UTILIZATION IS 97.44% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2092289 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 355.0 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 364.1 SECONDS, CPU UTILIZATION IS 97.48% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 355.0 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 364.2 SECONDS, CPU UTILIZATION IS 97.48% NSERCH= 19 ENERGY= -78.2988441 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0047498 0.0024243 -0.0054626 2 C 6.0 -0.0046078 -0.0051168 -0.0039859 3 H 1.0 0.0084231 -0.0035320 -0.0150680 4 H 1.0 -0.0005652 0.0084312 0.0169549 5 H 1.0 -0.0041099 0.0037854 -0.0117299 6 H 1.0 -0.0038900 -0.0059922 0.0192914 MAXIMUM GRADIENT = 0.0192914 RMS GRADIENT = 0.0087652 NSERCH: 19 E= -78.2988440894 GRAD. MAX= 0.0192914 R.M.S.= 0.0087652 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0057008411 PREDICTED ENERGY CHANGE WAS -0.0047818549 RATIO= 1.192 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.123633 RADIUS OF STEP TAKEN= 0.12363 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0375353493 0.0273608827 -0.2514281721 C 6.0 -1.3675534074 0.0251695751 -0.2322077309 H 1.0 -1.6957250949 -0.7078703131 0.5037577398 H 1.0 -2.0566404984 0.8639581958 -0.2751892966 H 1.0 0.4988165737 0.6744361635 0.5041920232 H 1.0 0.6224760777 -0.8830605040 -0.2498485634 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4052219 * 2.0285617 * 2.2552233 * 1.0965622 * 2 C 1.4052219 * 0.0000000 1.0893527 * 1.0863953 * 2.1088311 * 3 H 2.0285617 * 1.0893527 * 0.0000000 1.7909951 * 2.5936045 * 4 H 2.2552233 * 1.0863953 * 1.7909951 * 0.0000000 2.6783791 * 5 H 1.0965622 * 2.1088311 * 2.5936045 * 2.6783791 * 0.0000000 6 H 1.0821392 * 2.1875581 * 2.4439048 * 3.1984969 1.7348385 * 6 H 1 C 1.0821392 * 2 C 2.1875581 * 3 H 2.4439048 * 4 H 3.1984969 5 H 1.7348385 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 355.0 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 364.2 SECONDS, CPU UTILIZATION IS 97.48% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262391 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 355.1 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 364.3 SECONDS, CPU UTILIZATION IS 97.48% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4302748110 -78.4302748110 0.005607020 0.006322629 2 1 0 -78.4306187665 -0.0003439555 0.001696498 0.002816014 3 2 0 -78.4306369397 -0.0000181732 0.000854718 0.000551960 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -78.4307155315 -0.0000785917 0.000573088 0.000723152 5 4 0 -78.4307163246 -0.0000007931 0.000601212 0.000371712 6 5 0 -78.4307166976 -0.0000003731 0.000243182 0.000251983 7 6 0 -78.4307169764 -0.0000002788 0.000041526 0.000037130 8 7 0 -78.4307169846 -0.0000000082 0.000014686 0.000011754 9 8 0 -78.4307169858 -0.0000000012 0.000004370 0.000003016 10 9 0 -78.4307169859 -0.0000000001 0.000000700 0.000000589 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4307169859 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3431651813 TOTAL ELECTRON NUMBER = 15.9999825185 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.00 TOTAL CPU TIME = 359.1 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 368.3 SECONDS, CPU UTILIZATION IS 97.50% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28947 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306284 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589316 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 4.257012 EV STATE NUMBER 2 ENERGY = 8.238064 EV STATE NUMBER 3 ENERGY = 8.404361 EV MAX ERROR = 6.628E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.602994 EV STATE NUMBER 2 ENERGY = 7.949941 EV STATE NUMBER 3 ENERGY = 8.232216 EV MAX ERROR = 1.808E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.577900 EV STATE NUMBER 2 ENERGY = 7.873496 EV STATE NUMBER 3 ENERGY = 8.216785 EV MAX ERROR = 9.447E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.577005 EV STATE NUMBER 2 ENERGY = 7.757500 EV STATE NUMBER 3 ENERGY = 8.108528 EV MAX ERROR = 9.615E-04 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.576993 EV STATE NUMBER 2 ENERGY = 7.746384 EV STATE NUMBER 3 ENERGY = 8.091132 EV MAX ERROR = 2.577E-05 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.576993 EV STATE NUMBER 2 ENERGY = 7.746101 EV STATE NUMBER 3 ENERGY = 8.090697 EV MAX ERROR = 1.933E-06 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 37 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.576993 EV STATE NUMBER 2 ENERGY = 7.746082 EV STATE NUMBER 3 ENERGY = 8.090655 EV MAX ERROR = 2.878E-07 / 1.000E-07 ITERATION # 8 CURRENT VECTORS 38 TO 39 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.576993 EV STATE NUMBER 2 ENERGY = 7.746081 EV STATE NUMBER 3 ENERGY = 8.090652 EV MAX ERROR = 1.097E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 39 / 150 NUMBER OF ITERATIONS / MAX = 8 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0022379 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.576993 EV OSCILLATOR STRENGTH = 0.052051 LAMBDA DIAGNOSTIC = 0.844 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.039585 -0.014978 6 9 0.074386 0.002672 7 9 0.172129 0.031722 8 9 0.997644 -0.201384 4 10 -0.032004 -0.021801 8 11 0.047946 0.007225 7 12 0.036973 0.015608 6 14 0.060330 0.040917 8 14 0.032620 -0.005491 6 19 0.035499 0.028389 STATE # 2 ENERGY = 7.746081 EV OSCILLATOR STRENGTH = 0.016152 LAMBDA DIAGNOSTIC = 0.635 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.050337 0.001527 5 9 -0.030540 -0.000335 6 9 -0.731180 0.009885 7 9 0.628289 -0.018048 8 9 -0.043019 0.024329 8 10 0.095643 -0.000424 8 11 -0.172216 -0.005207 6 12 -0.041337 -0.002393 8 12 0.139830 0.004287 6 14 -0.038708 -0.012630 6 18 0.038995 -0.004333 STATE # 3 ENERGY = 8.090652 EV OSCILLATOR STRENGTH = 0.035222 LAMBDA DIAGNOSTIC = 0.609 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.033113 -0.001691 5 9 -0.035164 0.001087 6 9 -0.614187 0.021675 7 9 -0.515005 0.028551 8 9 0.127930 -0.043456 8 10 -0.423908 0.006220 8 11 0.223651 -0.002090 6 12 -0.036276 -0.000669 8 12 -0.320566 -0.002839 6 18 0.040590 -0.000138 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4307169859 0.000 1 A -78.2992649239 3.577 -0.7667 -0.0703 0.0343 0.0521 2 A -78.1460537174 7.746 0.2833 0.0669 0.0195 0.0162 3 A -78.1333909969 8.091 -0.3471 -0.2392 -0.0036 0.0352 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.169 -0.1389 0.0284 -0.1174 0.1841 0.0035 1 -> 3 4.514 -0.1390 -0.1237 0.4715 0.5069 0.0284 2 -> 3 0.345 0.0515 0.1593 -0.0894 0.1897 0.0003 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2992649239 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 6.51 TOTAL CPU TIME = 365.6 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 374.8 SECONDS, CPU UTILIZATION IS 97.54% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 6.772E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.876E-04 ITER# 2 ERROR = 2.371E-05 ITER# 3 ERROR = 4.080E-06 ITER# 4 ERROR = 5.959E-07 ITER# 5 ERROR = 2.498E-08 ITER# 6 ERROR = 8.751E-10 ITER# 7 ERROR = 9.136E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400330 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.16 TOTAL CPU TIME = 368.7 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 377.9 SECONDS, CPU UTILIZATION IS 97.56% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 368.7 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 377.9 SECONDS, CPU UTILIZATION IS 97.56% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2091310 WORDS. STEP CPU TIME = 5.28 TOTAL CPU TIME = 374.0 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 383.9 SECONDS, CPU UTILIZATION IS 97.44% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 374.1 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 384.0 SECONDS, CPU UTILIZATION IS 97.43% NSERCH= 20 ENERGY= -78.2992649 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0014876 -0.0026208 -0.0071970 2 C 6.0 -0.0000201 -0.0013328 -0.0064387 3 H 1.0 0.0086369 -0.0030087 -0.0153184 4 H 1.0 -0.0005643 0.0049829 0.0179710 5 H 1.0 -0.0009111 0.0006029 -0.0117306 6 H 1.0 -0.0056538 0.0013764 0.0227136 MAXIMUM GRADIENT = 0.0227136 RMS GRADIENT = 0.0090033 NSERCH: 20 E= -78.2992649239 GRAD. MAX= 0.0227136 R.M.S.= 0.0090033 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0004208345 PREDICTED ENERGY CHANGE WAS -0.0004613251 RATIO= 0.912 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.386838 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01411135 TRIM/QA STEP HAS LENGTH = 0.247265 RADIUS OF STEP TAKEN= 0.24727 CURRENT TRUST RADIUS= 0.24727 BEGINNING GEOMETRY SEARCH POINT NSERCH= 21 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0416081055 0.0082395988 -0.2330455960 C 6.0 -1.3642523993 0.0013730580 -0.2107056002 H 1.0 -1.7603214492 -0.7261511381 0.5158522128 H 1.0 -1.9959330478 0.8853377157 -0.2748792113 H 1.0 0.4582815823 0.7175198172 0.4906148445 H 1.0 0.6595262085 -0.8863250516 -0.2885606499 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4060548 * 2.0849767 * 2.2186990 * 1.0956184 * 2 C 1.4060548 * 0.0000000 1.1018386 * 1.0883622 * 2.0799872 * 3 H 2.0849767 * 1.1018386 * 0.0000000 1.8104324 * 2.6470780 * 4 H 2.2186990 * 1.0883622 * 1.8104324 * 0.0000000 2.5762984 * 5 H 1.0956184 * 2.0799872 * 2.6470780 * 2.5762984 * 0.0000000 6 H 1.0886462 * 2.2112777 * 2.5550731 * 3.1922469 1.7944170 * 6 H 1 C 1.0886462 * 2 C 2.2112777 * 3 H 2.5550731 * 4 H 3.1922469 5 H 1.7944170 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 374.1 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 384.0 SECONDS, CPU UTILIZATION IS 97.43% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262492 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 374.1 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 384.0 SECONDS, CPU UTILIZATION IS 97.43% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4372444579 -78.4372444579 0.010767247 0.014136213 2 1 0 -78.4386239325 -0.0013794746 0.003291355 0.006518019 3 2 0 -78.4387123478 -0.0000884153 0.001448656 0.001364614 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -78.4388759344 -0.0001635866 0.002017198 0.000959594 5 4 0 -78.4388730298 0.0000029045 0.001315685 0.001388985 6 5 0 -78.4388809146 -0.0000078848 0.000162181 0.000153520 7 6 0 -78.4388810655 -0.0000001509 0.000037951 0.000041913 8 7 0 -78.4388810764 -0.0000000109 0.000021786 0.000015849 9 8 0 -78.4388810786 -0.0000000022 0.000003445 0.000002937 10 9 0 -78.4388810787 -0.0000000000 0.000000795 0.000000831 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4388810787 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3395651643 TOTAL ELECTRON NUMBER = 16.0000099902 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.03 TOTAL CPU TIME = 378.2 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 388.2 SECONDS, CPU UTILIZATION IS 97.41% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28947 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306284 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589316 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 4.443595 EV STATE NUMBER 2 ENERGY = 8.341723 EV STATE NUMBER 3 ENERGY = 8.419711 EV MAX ERROR = 6.958E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.769642 EV STATE NUMBER 2 ENERGY = 8.090905 EV STATE NUMBER 3 ENERGY = 8.248804 EV MAX ERROR = 1.810E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.744430 EV STATE NUMBER 2 ENERGY = 8.019438 EV STATE NUMBER 3 ENERGY = 8.242855 EV MAX ERROR = 1.079E-03 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.743634 EV STATE NUMBER 2 ENERGY = 7.809704 EV STATE NUMBER 3 ENERGY = 8.162313 EV MAX ERROR = 1.037E-03 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.743625 EV STATE NUMBER 2 ENERGY = 7.794566 EV STATE NUMBER 3 ENERGY = 8.153243 EV MAX ERROR = 2.351E-05 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.743625 EV STATE NUMBER 2 ENERGY = 7.794261 EV STATE NUMBER 3 ENERGY = 8.153067 EV MAX ERROR = 1.249E-06 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 37 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.743625 EV STATE NUMBER 2 ENERGY = 7.794245 EV STATE NUMBER 3 ENERGY = 8.153053 EV MAX ERROR = 1.300E-07 / 1.000E-07 ITERATION # 8 CURRENT VECTORS 38 TO 41 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.743625 EV STATE NUMBER 2 ENERGY = 7.794243 EV STATE NUMBER 3 ENERGY = 8.153050 EV MAX ERROR = 4.997E-09 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 41 / 150 NUMBER OF ITERATIONS / MAX = 8 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0020782 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.743625 EV OSCILLATOR STRENGTH = 0.056443 LAMBDA DIAGNOSTIC = 0.848 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.038269 -0.014487 6 9 -0.068360 -0.001684 7 9 -0.168307 -0.030805 8 9 0.997072 -0.194658 4 10 -0.034693 -0.023004 8 11 -0.048615 -0.006047 7 12 -0.038734 -0.015664 5 13 -0.031708 -0.025738 6 14 -0.062633 -0.041620 8 14 0.030763 -0.005192 6 19 0.038270 0.030132 STATE # 2 ENERGY = 7.794243 EV OSCILLATOR STRENGTH = 0.003753 LAMBDA DIAGNOSTIC = 0.627 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.057644 -0.000957 6 9 -0.876872 0.015501 7 9 0.442617 -0.007912 8 11 -0.130575 -0.004179 6 12 -0.050407 -0.002694 8 12 -0.086080 -0.003247 6 18 0.049343 -0.003964 STATE # 3 ENERGY = 8.153050 EV OSCILLATOR STRENGTH = 0.051743 LAMBDA DIAGNOSTIC = 0.631 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.437782 -0.018254 7 9 0.719612 -0.033106 8 9 0.140355 -0.048964 8 10 0.227848 -0.002880 7 11 -0.034417 -0.002966 8 11 -0.223066 0.000727 8 12 -0.402647 -0.003844 6 14 -0.043360 -0.020360 6 18 -0.032012 -0.001323 8 22 -0.033460 -0.005612 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4388810787 0.000 1 A -78.3013053688 3.744 0.7813 0.0676 -0.0181 0.0564 2 A -78.1524478961 7.794 0.1399 0.0087 -0.0003 0.0038 3 A -78.1392619762 8.153 0.4507 0.2363 0.0058 0.0517 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.051 0.0095 -0.0082 -0.0108 0.0166 0.0000 1 -> 3 4.409 -0.0829 -0.0823 0.4899 0.5037 0.0274 2 -> 3 0.359 0.0014 -0.0416 0.0611 0.0740 0.0000 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3013053688 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 6.66 TOTAL CPU TIME = 384.8 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 394.9 SECONDS, CPU UTILIZATION IS 97.45% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 6.218E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.344E-04 ITER# 2 ERROR = 7.337E-05 ITER# 3 ERROR = 5.521E-06 ITER# 4 ERROR = 6.604E-07 ITER# 5 ERROR = 2.102E-08 ITER# 6 ERROR = 6.289E-10 ITER# 7 ERROR = 4.415E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400330 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.03 TOTAL CPU TIME = 387.8 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 397.9 SECONDS, CPU UTILIZATION IS 97.47% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 387.9 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 397.9 SECONDS, CPU UTILIZATION IS 97.47% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2092773 WORDS. STEP CPU TIME = 5.22 TOTAL CPU TIME = 393.1 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 403.2 SECONDS, CPU UTILIZATION IS 97.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 393.2 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 403.3 SECONDS, CPU UTILIZATION IS 97.50% NSERCH= 21 ENERGY= -78.3013054 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0005973 0.0010940 -0.0066146 2 C 6.0 0.0008047 0.0014613 -0.0078243 3 H 1.0 0.0045956 -0.0087792 -0.0099476 4 H 1.0 0.0025658 0.0072513 0.0177446 5 H 1.0 -0.0057744 0.0053978 -0.0121981 6 H 1.0 -0.0027891 -0.0064252 0.0188400 MAXIMUM GRADIENT = 0.0188400 RMS GRADIENT = 0.0084845 NSERCH: 21 E= -78.3013053688 GRAD. MAX= 0.0188400 R.M.S.= 0.0084845 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0020404448 PREDICTED ENERGY CHANGE WAS -0.0020153971 RATIO= 1.012 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.041198 RADIUS OF STEP TAKEN= 0.04120 CURRENT TRUST RADIUS= 0.49453 BEGINNING GEOMETRY SEARCH POINT NSERCH= 22 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0464945380 0.0078276458 -0.2373585345 C 6.0 -1.3625960890 0.0056342062 -0.2117098636 H 1.0 -1.7492996754 -0.7178443385 0.5148220661 H 1.0 -2.0038031103 0.8793493171 -0.2750535828 H 1.0 0.4545756876 0.7160864107 0.4974832076 H 1.0 0.6535376491 -0.8910592413 -0.2889072927 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4093257 * 2.0777999 * 2.2281587 * 1.0991602 * 2 C 1.4093257 * 0.0000000 1.0958145 * 1.0856044 * 2.0760083 * 3 H 2.0777999 * 1.0958145 * 0.0000000 1.7999175 * 2.6293582 * 4 H 2.2281587 * 1.0856044 * 1.7999175 * 0.0000000 2.5820717 * 5 H 1.0991602 * 2.0760083 * 2.6293582 * 2.5820717 * 0.0000000 6 H 1.0858896 * 2.2078981 * 2.5396085 * 3.1931173 1.8002536 * 6 H 1 C 1.0858896 * 2 C 2.2078981 * 3 H 2.5396085 * 4 H 3.1931173 5 H 1.8002536 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 393.2 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 403.3 SECONDS, CPU UTILIZATION IS 97.50% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262420 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 393.2 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 403.3 SECONDS, CPU UTILIZATION IS 97.50% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4365145504 -78.4365145504 0.002054487 0.002420568 2 1 0 -78.4365627367 -0.0000481863 0.001559166 0.001231074 3 2 0 -78.4365630650 -0.0000003283 0.000840152 0.001029987 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -78.4367215455 -0.0001584805 0.000413258 0.000728278 5 4 0 -78.4367224262 -0.0000008807 0.000100727 0.000118362 6 5 0 -78.4367224556 -0.0000000294 0.000072392 0.000046762 7 6 0 -78.4367224656 -0.0000000100 0.000020235 0.000029464 8 7 0 -78.4367224687 -0.0000000031 0.000011547 0.000007358 9 8 0 -78.4367224691 -0.0000000005 0.000005508 0.000005042 10 9 0 -78.4367224692 -0.0000000001 0.000000772 0.000000765 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.1 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4367224692 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3401543979 TOTAL ELECTRON NUMBER = 15.9999978571 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.12 TOTAL CPU TIME = 397.3 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 407.4 SECONDS, CPU UTILIZATION IS 97.52% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28942 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306239 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589271 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 4.380275 EV STATE NUMBER 2 ENERGY = 8.318411 EV STATE NUMBER 3 ENERGY = 8.422292 EV MAX ERROR = 6.900E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.709331 EV STATE NUMBER 2 ENERGY = 8.103524 EV STATE NUMBER 3 ENERGY = 8.220360 EV MAX ERROR = 1.802E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.684605 EV STATE NUMBER 2 ENERGY = 8.050527 EV STATE NUMBER 3 ENERGY = 8.215402 EV MAX ERROR = 7.380E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.683750 EV STATE NUMBER 2 ENERGY = 7.806749 EV STATE NUMBER 3 ENERGY = 8.139733 EV MAX ERROR = 1.826E-03 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.683739 EV STATE NUMBER 2 ENERGY = 7.780611 EV STATE NUMBER 3 ENERGY = 8.130446 EV MAX ERROR = 3.790E-05 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.683739 EV STATE NUMBER 2 ENERGY = 7.779921 EV STATE NUMBER 3 ENERGY = 8.130199 EV MAX ERROR = 2.929E-06 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 37 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.683739 EV STATE NUMBER 2 ENERGY = 7.779834 EV STATE NUMBER 3 ENERGY = 8.130147 EV MAX ERROR = 2.868E-07 / 1.000E-07 ITERATION # 8 CURRENT VECTORS 38 TO 41 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.683739 EV STATE NUMBER 2 ENERGY = 7.779831 EV STATE NUMBER 3 ENERGY = 8.130143 EV MAX ERROR = 6.325E-09 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 41 / 150 NUMBER OF ITERATIONS / MAX = 8 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0022217 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.683739 EV OSCILLATOR STRENGTH = 0.055929 LAMBDA DIAGNOSTIC = 0.848 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.038320 -0.014395 6 9 0.064824 0.000669 7 9 -0.170717 -0.030910 8 9 -0.997598 0.197979 4 10 -0.034269 -0.022894 8 11 0.048100 0.006133 7 12 -0.038959 -0.016253 5 13 -0.031380 -0.025601 6 14 0.062712 0.041656 8 14 -0.031634 0.005123 6 19 -0.037630 -0.029552 STATE # 2 ENERGY = 7.779831 EV OSCILLATOR STRENGTH = 0.001394 LAMBDA DIAGNOSTIC = 0.618 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058630 0.000666 6 9 -0.925367 0.017264 7 9 -0.340419 0.003849 8 11 -0.114568 -0.004248 6 12 -0.051509 -0.002594 8 12 -0.058665 -0.002768 6 18 0.052669 -0.003628 STATE # 3 ENERGY = 8.130143 EV OSCILLATOR STRENGTH = 0.056909 LAMBDA DIAGNOSTIC = 0.638 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 -0.341769 0.016317 7 9 0.776167 -0.035238 8 9 -0.143636 0.051401 8 10 -0.165836 0.002082 7 11 -0.035740 -0.003028 8 11 0.241174 -0.000539 8 12 0.409493 0.003740 6 14 0.048182 0.021869 8 22 0.034156 0.005497 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4367224692 0.000 1 A -78.3013475547 3.684 0.7839 0.0677 -0.0242 0.0559 2 A -78.1508189316 7.780 -0.0848 0.0104 0.0036 0.0014 3 A -78.1379451888 8.130 0.4757 0.2437 0.0062 0.0569 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.096 0.0048 0.0146 0.0494 0.0517 0.0003 1 -> 3 4.446 -0.0561 -0.0522 0.4935 0.4995 0.0272 2 -> 3 0.350 -0.0091 0.0264 -0.0578 0.0642 0.0000 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3013475547 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 6.47 TOTAL CPU TIME = 403.8 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 413.9 SECONDS, CPU UTILIZATION IS 97.55% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 6.262E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.852E-04 ITER# 2 ERROR = 9.835E-05 ITER# 3 ERROR = 5.674E-06 ITER# 4 ERROR = 6.739E-07 ITER# 5 ERROR = 2.192E-08 ITER# 6 ERROR = 7.926E-10 ITER# 7 ERROR = 7.410E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400280 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.07 TOTAL CPU TIME = 406.9 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 417.0 SECONDS, CPU UTILIZATION IS 97.56% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 406.9 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 417.0 SECONDS, CPU UTILIZATION IS 97.56% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2092487 WORDS. STEP CPU TIME = 5.32 TOTAL CPU TIME = 412.2 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 422.4 SECONDS, CPU UTILIZATION IS 97.59% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 412.3 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 422.5 SECONDS, CPU UTILIZATION IS 97.59% NSERCH= 22 ENERGY= -78.3013476 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0038582 -0.0023061 -0.0080482 2 C 6.0 -0.0020749 0.0013435 -0.0056391 3 H 1.0 0.0057107 -0.0061116 -0.0122764 4 H 1.0 0.0025330 0.0052923 0.0179259 5 H 1.0 -0.0057107 0.0070857 -0.0103292 6 H 1.0 -0.0043163 -0.0053037 0.0183670 MAXIMUM GRADIENT = 0.0183670 RMS GRADIENT = 0.0084095 NSERCH: 22 E= -78.3013475547 GRAD. MAX= 0.0183670 R.M.S.= 0.0084095 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000421860 PREDICTED ENERGY CHANGE WAS -0.0000584432 RATIO= 0.722 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.120308 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03123784 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 23 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0429645187 0.0061369838 -0.2333846989 C 6.0 -1.3642861099 0.0020795326 -0.2044791809 H 1.0 -1.7648077344 -0.7269479886 0.5134629728 H 1.0 -1.9945645404 0.8837110887 -0.2765150665 H 1.0 0.4599495229 0.7204040473 0.4903553190 H 1.0 0.6596533431 -0.8853896638 -0.2901633456 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4075533 * 2.0888359 * 2.2189009 * 1.0990239 * 2 C 1.4075533 * 0.0000000 1.0987901 * 1.0861465 * 2.0800531 * 3 H 2.0888359 * 1.0987901 * 0.0000000 1.8086117 * 2.6542243 * 4 H 2.2189009 * 1.0861465 * 1.8086117 * 0.0000000 2.5767031 * 5 H 1.0990239 * 2.0800531 * 2.6542243 * 2.5767031 * 0.0000000 6 H 1.0855177 * 2.2116225 * 2.5590878 * 3.1897925 1.7965702 * 6 H 1 C 1.0855177 * 2 C 2.2116225 * 3 H 2.5590878 * 4 H 3.1897925 5 H 1.7965702 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 412.3 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 422.5 SECONDS, CPU UTILIZATION IS 97.59% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262461 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 412.3 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 422.5 SECONDS, CPU UTILIZATION IS 97.59% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4393558266 -78.4393558266 0.002339437 0.003260496 2 1 0 -78.4394186745 -0.0000628479 0.000937257 0.000755760 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4395897401 -0.0001710656 0.001230447 0.000634179 4 3 0 -78.4395895673 0.0000001728 0.000852461 0.000752026 5 4 0 -78.4395916293 -0.0000020621 0.000197157 0.000198375 6 5 0 -78.4395918053 -0.0000001759 0.000041975 0.000050831 7 6 0 -78.4395918121 -0.0000000069 0.000007172 0.000007560 8 7 0 -78.4395918125 -0.0000000004 0.000003109 0.000002609 9 8 0 -78.4395918126 -0.0000000000 0.000000647 0.000000538 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4395918126 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3400888137 TOTAL ELECTRON NUMBER = 16.0000118579 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.95 TOTAL CPU TIME = 416.3 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 426.4 SECONDS, CPU UTILIZATION IS 97.61% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28944 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306257 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589289 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 4.459004 EV STATE NUMBER 2 ENERGY = 8.356547 EV STATE NUMBER 3 ENERGY = 8.433781 EV MAX ERROR = 6.980E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.784323 EV STATE NUMBER 2 ENERGY = 8.117828 EV STATE NUMBER 3 ENERGY = 8.255786 EV MAX ERROR = 1.815E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.759371 EV STATE NUMBER 2 ENERGY = 8.061936 EV STATE NUMBER 3 ENERGY = 8.251243 EV MAX ERROR = 7.804E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.758543 EV STATE NUMBER 2 ENERGY = 7.841829 EV STATE NUMBER 3 ENERGY = 8.167173 EV MAX ERROR = 1.511E-03 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.758533 EV STATE NUMBER 2 ENERGY = 7.819793 EV STATE NUMBER 3 ENERGY = 8.157075 EV MAX ERROR = 3.284E-05 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.758533 EV STATE NUMBER 2 ENERGY = 7.819306 EV STATE NUMBER 3 ENERGY = 8.156863 EV MAX ERROR = 1.558E-06 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 37 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.758533 EV STATE NUMBER 2 ENERGY = 7.819264 EV STATE NUMBER 3 ENERGY = 8.156834 EV MAX ERROR = 2.267E-07 / 1.000E-07 ITERATION # 8 CURRENT VECTORS 38 TO 41 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.758533 EV STATE NUMBER 2 ENERGY = 7.819261 EV STATE NUMBER 3 ENERGY = 8.156830 EV MAX ERROR = 5.914E-09 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 41 / 150 NUMBER OF ITERATIONS / MAX = 8 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0020109 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.758533 EV OSCILLATOR STRENGTH = 0.057055 LAMBDA DIAGNOSTIC = 0.848 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.037930 -0.014304 6 9 -0.064531 -0.001055 7 9 -0.169719 -0.030621 8 9 0.996966 -0.194143 4 10 0.034777 0.023020 8 11 0.047666 0.005644 7 12 0.039168 0.015826 5 13 0.031604 0.025630 6 14 0.062860 0.041551 8 14 -0.030617 0.005093 6 19 0.037872 0.029632 STATE # 2 ENERGY = 7.819261 EV OSCILLATOR STRENGTH = 0.002457 LAMBDA DIAGNOSTIC = 0.622 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058293 0.000819 6 9 0.904973 -0.016379 7 9 -0.386718 0.005817 8 11 -0.121730 -0.004112 6 12 -0.051399 -0.002695 8 12 -0.076759 -0.003107 6 18 -0.051192 0.003817 STATE # 3 ENERGY = 8.156830 EV OSCILLATOR STRENGTH = 0.056349 LAMBDA DIAGNOSTIC = 0.638 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.389879 -0.017052 7 9 0.765620 -0.034550 8 9 0.144200 -0.050588 8 10 0.115384 -0.001323 7 11 0.034927 0.002948 8 11 0.211639 -0.000502 8 12 0.419489 0.004080 6 14 0.046731 0.021497 6 18 -0.030115 -0.001789 8 22 0.034063 0.005568 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4395918126 0.000 1 A -78.3014682527 3.759 -0.7840 -0.0656 0.0251 0.0571 2 A -78.1522392478 7.819 0.1132 -0.0025 -0.0018 0.0025 3 A -78.1398337952 8.157 -0.4756 -0.2361 -0.0043 0.0563 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.061 -0.0006 0.0082 0.0322 0.0332 0.0001 1 -> 3 4.398 -0.0217 -0.0388 0.4906 0.4926 0.0261 2 -> 3 0.338 0.0080 0.0150 -0.0588 0.0612 0.0000 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3014682527 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 6.55 TOTAL CPU TIME = 422.8 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 433.0 SECONDS, CPU UTILIZATION IS 97.65% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 6.204E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.155E-04 ITER# 2 ERROR = 1.048E-04 ITER# 3 ERROR = 5.759E-06 ITER# 4 ERROR = 6.808E-07 ITER# 5 ERROR = 2.274E-08 ITER# 6 ERROR = 9.807E-10 ITER# 7 ERROR = 9.171E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400300 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.07 TOTAL CPU TIME = 425.9 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 436.1 SECONDS, CPU UTILIZATION IS 97.66% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 425.9 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 436.1 SECONDS, CPU UTILIZATION IS 97.66% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2092740 WORDS. STEP CPU TIME = 5.25 TOTAL CPU TIME = 431.1 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 441.3 SECONDS, CPU UTILIZATION IS 97.69% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 431.2 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 441.4 SECONDS, CPU UTILIZATION IS 97.69% NSERCH= 23 ENERGY= -78.3014683 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0024142 -0.0022973 -0.0083654 2 C 6.0 -0.0013737 0.0018165 -0.0061275 3 H 1.0 0.0049129 -0.0077732 -0.0112286 4 H 1.0 0.0032126 0.0061463 0.0177359 5 H 1.0 -0.0052956 0.0069144 -0.0108622 6 H 1.0 -0.0038704 -0.0048068 0.0188477 MAXIMUM GRADIENT = 0.0188477 RMS GRADIENT = 0.0084468 NSERCH: 23 E= -78.3014682527 GRAD. MAX= 0.0188477 R.M.S.= 0.0084468 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001206979 PREDICTED ENERGY CHANGE WAS -0.0001200279 RATIO= 1.006 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.260357 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03482995 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 24 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0443835208 0.0103404579 -0.2390582436 C 6.0 -1.3620621600 0.0092517280 -0.2175729308 H 1.0 -1.7317783970 -0.7106821746 0.5224206969 H 1.0 -2.0107298318 0.8770162975 -0.2818002686 H 1.0 0.4502030290 0.7053926956 0.5069988199 H 1.0 0.6488928390 -0.8913250044 -0.2917120739 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4066102 * 2.0626379 * 2.2307947 * 1.0974462 * 2 C 1.4066102 * 0.0000000 1.0966246 * 1.0853157 * 2.0721780 * 3 H 2.0626379 * 1.0966246 * 0.0000000 1.8014915 * 2.6012591 * 4 H 2.2307947 * 1.0853157 * 1.8014915 * 0.0000000 2.5899516 * 5 H 1.0974462 * 2.0721780 * 2.6012591 * 2.5899516 * 0.0000000 6 H 1.0868323 * 2.2046485 * 2.5225066 * 3.1938569 1.7963641 * 6 H 1 C 1.0868323 * 2 C 2.2046485 * 3 H 2.5225066 * 4 H 3.1938569 5 H 1.7963641 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 431.2 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 441.4 SECONDS, CPU UTILIZATION IS 97.69% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262331 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 431.2 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 441.5 SECONDS, CPU UTILIZATION IS 97.69% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4328975463 -78.4328975463 0.004896329 0.006061255 2 1 0 -78.4331226022 -0.0002250559 0.001303039 0.001462852 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4332652270 -0.0001426248 0.001170287 0.000794921 4 3 0 -78.4332662504 -0.0000010233 0.000907975 0.000648685 5 4 0 -78.4332680749 -0.0000018245 0.000302668 0.000270486 6 5 0 -78.4332683792 -0.0000003043 0.000074909 0.000064275 7 6 0 -78.4332684103 -0.0000000311 0.000020903 0.000017299 8 7 0 -78.4332684130 -0.0000000027 0.000008371 0.000005444 9 8 0 -78.4332684134 -0.0000000003 0.000001320 0.000001450 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4332684134 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3409505557 TOTAL ELECTRON NUMBER = 15.9999954613 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.05 TOTAL CPU TIME = 435.3 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 447.1 SECONDS, CPU UTILIZATION IS 97.36% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28951 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306320 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589352 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 4.257739 EV STATE NUMBER 2 ENERGY = 8.257737 EV STATE NUMBER 3 ENERGY = 8.409744 EV MAX ERROR = 6.782E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.598420 EV STATE NUMBER 2 ENERGY = 8.086804 EV STATE NUMBER 3 ENERGY = 8.172642 EV MAX ERROR = 1.739E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.574694 EV STATE NUMBER 2 ENERGY = 8.040885 EV STATE NUMBER 3 ENERGY = 8.163407 EV MAX ERROR = 6.570E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.573858 EV STATE NUMBER 2 ENERGY = 7.786761 EV STATE NUMBER 3 ENERGY = 8.112761 EV MAX ERROR = 2.046E-03 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.573847 EV STATE NUMBER 2 ENERGY = 7.757835 EV STATE NUMBER 3 ENERGY = 8.105509 EV MAX ERROR = 4.021E-05 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.573847 EV STATE NUMBER 2 ENERGY = 7.757180 EV STATE NUMBER 3 ENERGY = 8.105337 EV MAX ERROR = 2.495E-06 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 37 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.573847 EV STATE NUMBER 2 ENERGY = 7.757114 EV STATE NUMBER 3 ENERGY = 8.105304 EV MAX ERROR = 3.205E-07 / 1.000E-07 ITERATION # 8 CURRENT VECTORS 38 TO 41 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.573847 EV STATE NUMBER 2 ENERGY = 7.757110 EV STATE NUMBER 3 ENERGY = 8.105301 EV MAX ERROR = 6.767E-09 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 41 / 150 NUMBER OF ITERATIONS / MAX = 8 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0023072 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.573847 EV OSCILLATOR STRENGTH = 0.052844 LAMBDA DIAGNOSTIC = 0.848 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038172 0.014340 6 9 -0.063041 -0.000221 7 9 -0.168763 -0.031448 8 9 0.999168 -0.202659 4 10 -0.033641 -0.022777 8 11 0.048752 0.006493 7 12 -0.038771 -0.016676 5 13 -0.030777 -0.025551 6 14 0.061133 0.041010 8 14 -0.031601 0.005117 6 19 -0.036997 -0.029294 STATE # 2 ENERGY = 7.757110 EV OSCILLATOR STRENGTH = 0.000932 LAMBDA DIAGNOSTIC = 0.617 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058779 0.000545 6 9 -0.935548 0.017842 7 9 0.311705 -0.002613 8 10 -0.030945 0.000190 8 11 0.114721 0.004140 6 12 -0.051495 -0.002587 8 12 -0.050884 -0.002693 6 18 -0.053290 0.003551 STATE # 3 ENERGY = 8.105301 EV OSCILLATOR STRENGTH = 0.041744 LAMBDA DIAGNOSTIC = 0.619 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.293225 -0.014734 7 9 0.695415 -0.031659 8 9 0.124487 -0.045299 8 10 -0.457707 0.006424 7 11 0.033439 0.003056 8 11 0.244183 -0.000809 8 12 -0.373316 -0.002931 6 14 0.041709 0.018947 8 22 0.032304 0.004932 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4332684134 0.000 1 A -78.3019319545 3.574 -0.7733 -0.0711 0.0218 0.0528 2 A -78.1481998569 7.757 -0.0685 0.0143 -0.0000 0.0009 3 A -78.1354040551 8.105 -0.3947 -0.2322 -0.0218 0.0417 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.183 0.0135 -0.0167 -0.0593 0.0631 0.0004 1 -> 3 4.531 -0.1741 -0.1511 0.4593 0.5139 0.0293 2 -> 3 0.348 0.0287 -0.0635 0.0658 0.0958 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3019319545 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 6.63 TOTAL CPU TIME = 441.9 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 454.0 SECONDS, CPU UTILIZATION IS 97.35% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 6.100E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.211E-04 ITER# 2 ERROR = 7.070E-05 ITER# 3 ERROR = 5.403E-06 ITER# 4 ERROR = 6.481E-07 ITER# 5 ERROR = 2.052E-08 ITER# 6 ERROR = 5.220E-10 ITER# 7 ERROR = 3.140E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400370 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.09 TOTAL CPU TIME = 445.0 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 457.1 SECONDS, CPU UTILIZATION IS 97.35% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 445.0 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 457.1 SECONDS, CPU UTILIZATION IS 97.35% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2092256 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 450.2 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 462.4 SECONDS, CPU UTILIZATION IS 97.37% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 450.3 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 462.5 SECONDS, CPU UTILIZATION IS 97.37% NSERCH= 24 ENERGY= -78.3019320 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0023572 -0.0013145 -0.0070587 2 C 6.0 -0.0010926 0.0021266 -0.0066386 3 H 1.0 0.0066287 -0.0065013 -0.0116724 4 H 1.0 0.0024320 0.0052456 0.0176603 5 H 1.0 -0.0061435 0.0061116 -0.0106774 6 H 1.0 -0.0041818 -0.0056679 0.0183869 MAXIMUM GRADIENT = 0.0183869 RMS GRADIENT = 0.0083382 NSERCH: 24 E= -78.3019319545 GRAD. MAX= 0.0183869 R.M.S.= 0.0083382 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0004637019 PREDICTED ENERGY CHANGE WAS -0.0004690531 RATIO= 0.989 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.233885 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00376723 TRIM/QA STEP HAS LENGTH = 0.200000 RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 25 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0475008404 0.0185236636 -0.2576640926 C 6.0 -1.3599897118 0.0220276464 -0.2414852886 H 1.0 -1.6690409593 -0.6788174216 0.5451050930 H 1.0 -2.0411616527 0.8653051446 -0.2959926585 H 1.0 0.4309736992 0.6709497445 0.5439524741 H 1.0 0.6306267843 -0.8979947775 -0.2946395274 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4075879 * 2.0192173 * 2.2541116 * 1.1024066 * 2 C 1.4075879 * 0.0000000 1.0979166 * 1.0853954 * 2.0604762 * 3 H 2.0192173 * 1.0979166 * 0.0000000 1.7972851 * 2.4963842 * 4 H 2.2541116 * 1.0853954 * 1.7972851 * 0.0000000 2.6181549 * 5 H 1.1024066 * 2.0604762 * 2.4963842 * 2.6181549 * 0.0000000 6 H 1.0869264 * 2.1935863 * 2.4579832 * 3.2012001 1.7901633 * 6 H 1 C 1.0869264 * 2 C 2.1935863 * 3 H 2.4579832 * 4 H 3.2012001 5 H 1.7901633 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 450.3 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 462.5 SECONDS, CPU UTILIZATION IS 97.37% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262466 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 450.4 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 462.5 SECONDS, CPU UTILIZATION IS 97.37% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4169027505 -78.4169027505 0.010444040 0.014347246 2 1 0 -78.4178183837 -0.0009156332 0.003039726 0.002851421 3 2 0 -78.4178677460 -0.0000493623 0.001703904 0.001861292 4 3 0 -78.4178795297 -0.0000117837 0.000512326 0.000267345 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -78.4179283579 -0.0000488281 0.000550013 0.000596062 6 5 0 -78.4179289602 -0.0000006023 0.000521754 0.000346459 7 6 0 -78.4179292010 -0.0000002408 0.000231970 0.000268795 8 7 0 -78.4179295043 -0.0000003033 0.000014330 0.000018185 9 8 0 -78.4179295066 -0.0000000023 0.000008525 0.000007174 10 9 0 -78.4179295070 -0.0000000005 0.000003004 0.000002722 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.5 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4179295070 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3393867176 TOTAL ELECTRON NUMBER = 15.9999755146 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 453.9 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 466.0 SECONDS, CPU UTILIZATION IS 97.39% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28944 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306257 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589289 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.778703 EV STATE NUMBER 2 ENERGY = 7.787910 EV STATE NUMBER 3 ENERGY = 8.007211 EV MAX ERROR = 6.302E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.158889 EV STATE NUMBER 2 ENERGY = 7.589665 EV STATE NUMBER 3 ENERGY = 7.895060 EV MAX ERROR = 1.720E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.139954 EV STATE NUMBER 2 ENERGY = 7.583952 EV STATE NUMBER 3 ENERGY = 7.886406 EV MAX ERROR = 1.008E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.139518 EV STATE NUMBER 2 ENERGY = 7.583520 EV STATE NUMBER 3 ENERGY = 7.879611 EV MAX ERROR = 7.521E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.139511 EV STATE NUMBER 2 ENERGY = 7.583430 EV STATE NUMBER 3 ENERGY = 7.877524 EV MAX ERROR = 7.953E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.139511 EV STATE NUMBER 2 ENERGY = 7.583419 EV STATE NUMBER 3 ENERGY = 7.877239 EV MAX ERROR = 7.308E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.139511 EV STATE NUMBER 2 ENERGY = 7.583418 EV STATE NUMBER 3 ENERGY = 7.877228 EV MAX ERROR = 2.486E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0025851 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.139511 EV OSCILLATOR STRENGTH = 0.043381 LAMBDA DIAGNOSTIC = 0.846 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038752 0.014368 6 9 -0.057106 0.002213 7 9 -0.166114 -0.032674 8 9 -1.005567 0.226456 4 10 -0.030865 -0.022086 8 11 -0.048644 -0.007458 7 12 -0.038321 -0.018742 6 14 0.057166 0.039531 8 14 0.033824 -0.005350 6 19 -0.033892 -0.027413 STATE # 2 ENERGY = 7.583418 EV OSCILLATOR STRENGTH = 0.000250 LAMBDA DIAGNOSTIC = 0.604 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058407 -0.000010 6 9 -0.973309 0.020133 7 9 0.170644 0.003386 8 9 0.037621 -0.004717 8 10 -0.057292 0.000277 8 11 -0.089340 -0.004265 6 12 -0.050521 -0.002113 6 18 0.055308 -0.003068 STATE # 3 ENERGY = 7.877228 EV OSCILLATOR STRENGTH = 0.005772 LAMBDA DIAGNOSTIC = 0.562 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.042091 -0.000495 6 9 -0.114905 0.006914 7 9 -0.278699 0.013255 8 9 0.045760 -0.017140 8 10 0.925625 -0.014477 8 11 0.129078 -0.001190 8 12 -0.164678 -0.000435 8 13 -0.035023 0.002038 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4179295070 0.000 1 A -78.3025546046 3.140 -0.7461 -0.0822 0.0242 0.0434 2 A -78.1392439943 7.583 0.0005 0.0360 -0.0071 0.0002 3 A -78.1284466866 7.877 0.0870 0.1370 0.0599 0.0058 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.444 0.0466 -0.0275 -0.1050 0.1182 0.0015 1 -> 3 4.738 0.3924 0.2958 -0.2267 0.5412 0.0340 2 -> 3 0.294 -0.0870 0.0801 -0.0800 0.1428 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3025546046 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.49 TOTAL CPU TIME = 459.4 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 471.5 SECONDS, CPU UTILIZATION IS 97.42% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 6.000E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.613E-04 ITER# 2 ERROR = 3.102E-05 ITER# 3 ERROR = 4.823E-06 ITER# 4 ERROR = 6.211E-07 ITER# 5 ERROR = 2.232E-08 ITER# 6 ERROR = 4.138E-10 ITER# 7 ERROR = 2.837E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400300 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.07 TOTAL CPU TIME = 462.4 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 474.6 SECONDS, CPU UTILIZATION IS 97.44% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 462.4 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 474.6 SECONDS, CPU UTILIZATION IS 97.44% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090034 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 467.7 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 479.9 SECONDS, CPU UTILIZATION IS 97.46% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 467.8 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 479.9 SECONDS, CPU UTILIZATION IS 97.46% NSERCH= 25 ENERGY= -78.3025546 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0027147 -0.0034635 -0.0091687 2 C 6.0 -0.0006615 0.0036333 -0.0088693 3 H 1.0 0.0086170 -0.0064384 -0.0102451 4 H 1.0 0.0004645 0.0047681 0.0170311 5 H 1.0 -0.0057917 0.0067802 -0.0069374 6 H 1.0 -0.0053430 -0.0052797 0.0181894 MAXIMUM GRADIENT = 0.0181894 RMS GRADIENT = 0.0083144 NSERCH: 25 E= -78.3025546046 GRAD. MAX= 0.0181894 R.M.S.= 0.0083144 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0006226501 PREDICTED ENERGY CHANGE WAS -0.0006017846 RATIO= 1.035 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.014955 RADIUS OF STEP TAKEN= 0.01496 CURRENT TRUST RADIUS= 0.40000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 26 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0464591466 0.0185313590 -0.2572157669 C 6.0 -1.3593957082 0.0207156776 -0.2421033546 H 1.0 -1.6668906085 -0.6762929996 0.5462109607 H 1.0 -2.0377806247 0.8652169474 -0.2955084355 H 1.0 0.4254315854 0.6694866116 0.5438792335 H 1.0 0.6310852094 -0.8976635960 -0.2959866373 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4059378 * 2.0158975 * 2.2499774 * 1.0995981 * 2 C 1.4059378 * 0.0000000 1.0962726 * 1.0845463 * 2.0553055 * 3 H 2.0158975 * 1.0962726 * 0.0000000 1.7950777 * 2.4877581 * 4 H 2.2499774 * 1.0845463 * 1.7950777 * 0.0000000 2.6096545 * 5 H 1.0995981 * 2.0553055 * 2.4877581 * 2.6096545 * 0.0000000 6 H 1.0875220 * 2.1927923 * 2.4574366 * 3.1985298 1.7898681 * 6 H 1 C 1.0875220 * 2 C 2.1927923 * 3 H 2.4574366 * 4 H 3.1985298 5 H 1.7898681 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 467.8 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 479.9 SECONDS, CPU UTILIZATION IS 97.46% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262407 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 467.8 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 480.0 SECONDS, CPU UTILIZATION IS 97.46% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4175252291 -78.4175252291 0.000762575 0.000870882 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -78.4175710992 -0.0000458701 0.000708517 0.000895603 3 2 0 -78.4175722904 -0.0000011913 0.000344917 0.000286417 4 3 0 -78.4175724768 -0.0000001864 0.000147182 0.000107233 5 4 0 -78.4175725341 -0.0000000573 0.000068244 0.000062704 6 5 0 -78.4175725474 -0.0000000133 0.000015731 0.000018759 7 6 0 -78.4175725489 -0.0000000015 0.000005741 0.000006071 8 7 0 -78.4175725490 -0.0000000002 0.000001436 0.000001426 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4175725490 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3407664897 TOTAL ELECTRON NUMBER = 15.9999771219 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.91 TOTAL CPU TIME = 471.7 ( 7.9 MIN) TOTAL WALL CLOCK TIME= 483.9 SECONDS, CPU UTILIZATION IS 97.48% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28949 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306302 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589334 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.765728 EV STATE NUMBER 2 ENERGY = 7.784003 EV STATE NUMBER 3 ENERGY = 8.005586 EV MAX ERROR = 6.280E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.148707 EV STATE NUMBER 2 ENERGY = 7.585694 EV STATE NUMBER 3 ENERGY = 7.893949 EV MAX ERROR = 1.711E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.129918 EV STATE NUMBER 2 ENERGY = 7.579990 EV STATE NUMBER 3 ENERGY = 7.885689 EV MAX ERROR = 9.292E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.129489 EV STATE NUMBER 2 ENERGY = 7.579555 EV STATE NUMBER 3 ENERGY = 7.879760 EV MAX ERROR = 6.389E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.129483 EV STATE NUMBER 2 ENERGY = 7.579464 EV STATE NUMBER 3 ENERGY = 7.878034 EV MAX ERROR = 6.371E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.129483 EV STATE NUMBER 2 ENERGY = 7.579453 EV STATE NUMBER 3 ENERGY = 7.877802 EV MAX ERROR = 5.954E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.129483 EV STATE NUMBER 2 ENERGY = 7.579453 EV STATE NUMBER 3 ENERGY = 7.877793 EV MAX ERROR = 2.001E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0026142 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.129483 EV OSCILLATOR STRENGTH = 0.043166 LAMBDA DIAGNOSTIC = 0.846 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038637 0.014340 6 9 0.058147 -0.002036 7 9 0.165310 0.032799 8 9 1.005829 -0.227162 4 10 -0.030817 -0.022069 8 11 0.048797 0.007576 7 12 0.037918 0.018614 6 14 0.056955 0.039488 8 14 0.033755 -0.005360 6 19 0.033957 0.027594 STATE # 2 ENERGY = 7.579453 EV OSCILLATOR STRENGTH = 0.000240 LAMBDA DIAGNOSTIC = 0.606 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058439 0.000028 6 9 0.971589 -0.020183 7 9 -0.180051 -0.003133 8 9 -0.037115 0.004478 8 10 0.056995 -0.000270 8 11 0.089957 0.004192 6 12 0.050165 0.002154 6 18 -0.055253 0.003112 STATE # 3 ENERGY = 7.877793 EV OSCILLATOR STRENGTH = 0.004882 LAMBDA DIAGNOSTIC = 0.559 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.042614 0.000550 6 9 -0.112236 0.006571 7 9 -0.251208 0.011896 8 9 0.041161 -0.015320 8 10 0.937898 -0.014653 8 11 0.117711 -0.001146 8 12 -0.150555 -0.000314 8 13 -0.035427 0.002047 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4175725490 0.000 1 A -78.3025661599 3.129 0.7453 0.0840 -0.0224 0.0432 2 A -78.1390327687 7.579 0.0017 -0.0353 0.0066 0.0002 3 A -78.1280689740 7.878 0.0699 0.1294 0.0605 0.0049 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.450 0.0462 -0.0274 -0.1035 0.1167 0.0015 1 -> 3 4.748 -0.3944 -0.2980 0.2106 0.5373 0.0336 2 -> 3 0.298 0.0908 -0.0817 0.0789 0.1454 0.0002 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3025661599 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.49 TOTAL CPU TIME = 477.2 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 489.4 SECONDS, CPU UTILIZATION IS 97.51% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.978E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.563E-04 ITER# 2 ERROR = 2.325E-05 ITER# 3 ERROR = 4.129E-06 ITER# 4 ERROR = 5.993E-07 ITER# 5 ERROR = 2.235E-08 ITER# 6 ERROR = 4.364E-10 ITER# 7 ERROR = 3.607E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400350 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.08 TOTAL CPU TIME = 480.3 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 492.5 SECONDS, CPU UTILIZATION IS 97.52% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 480.3 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 492.5 SECONDS, CPU UTILIZATION IS 97.52% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089990 WORDS. STEP CPU TIME = 5.24 TOTAL CPU TIME = 485.5 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 497.7 SECONDS, CPU UTILIZATION IS 97.55% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 485.6 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 497.8 SECONDS, CPU UTILIZATION IS 97.55% NSERCH= 26 ENERGY= -78.3025662 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0018616 -0.0019701 -0.0079247 2 C 6.0 -0.0001438 0.0031817 -0.0082133 3 H 1.0 0.0090481 -0.0057343 -0.0109436 4 H 1.0 0.0011430 0.0043568 0.0171270 5 H 1.0 -0.0066591 0.0058967 -0.0081336 6 H 1.0 -0.0052498 -0.0057307 0.0180882 MAXIMUM GRADIENT = 0.0180882 RMS GRADIENT = 0.0082622 NSERCH: 26 E= -78.3025661599 GRAD. MAX= 0.0180882 R.M.S.= 0.0082622 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000115553 PREDICTED ENERGY CHANGE WAS -0.0000116355 RATIO= 0.993 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.057551 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00318274 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 27 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0470834910 0.0167742051 -0.2617064835 C 6.0 -1.3601345701 0.0182896738 -0.2483237860 H 1.0 -1.6589290439 -0.6663950759 0.5542037575 H 1.0 -2.0332333450 0.8655158355 -0.2944889833 H 1.0 0.4088494879 0.6628138165 0.5494904345 H 1.0 0.6352729801 -0.8970044549 -0.2998989392 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4072825 * 2.0106985 * 2.2470325 * 1.0983088 * 2 C 1.4072825 * 0.0000000 1.0964132 * 1.0830445 * 2.0448040 * 3 H 2.0106985 * 1.0964132 * 0.0000000 1.7908473 * 2.4581551 * 4 H 2.2470325 * 1.0830445 * 1.7908473 * 0.0000000 2.5917480 * 5 H 1.0983088 * 2.0448040 * 2.4581551 * 2.5917480 * 0.0000000 6 H 1.0873900 * 2.1959223 * 2.4588686 * 3.1980358 1.7904644 * 6 H 1 C 1.0873900 * 2 C 2.1959223 * 3 H 2.4588686 * 4 H 3.1980358 5 H 1.7904644 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 485.6 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 497.8 SECONDS, CPU UTILIZATION IS 97.55% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262299 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 485.6 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 497.8 SECONDS, CPU UTILIZATION IS 97.55% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4136084710 -78.4136084710 0.002522135 0.003965295 2 1 0 -78.4136721230 -0.0000636520 0.000872550 0.000971884 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4136867819 -0.0000146589 0.000608493 0.000747498 4 3 0 -78.4136879902 -0.0000012083 0.000362417 0.000329186 5 4 0 -78.4136882332 -0.0000002430 0.000159241 0.000106335 6 5 0 -78.4136882750 -0.0000000418 0.000047320 0.000061228 7 6 0 -78.4136882898 -0.0000000149 0.000010532 0.000007924 8 7 0 -78.4136882904 -0.0000000005 0.000004204 0.000004518 9 8 0 -78.4136882905 -0.0000000001 0.000001101 0.000001096 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4136882905 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3409339136 TOTAL ELECTRON NUMBER = 15.9999755283 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.96 TOTAL CPU TIME = 489.6 ( 8.2 MIN) TOTAL WALL CLOCK TIME= 501.9 SECONDS, CPU UTILIZATION IS 97.56% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28929 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306122 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589154 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.651186 EV STATE NUMBER 2 ENERGY = 7.722200 EV STATE NUMBER 3 ENERGY = 7.945619 EV MAX ERROR = 6.167E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.041585 EV STATE NUMBER 2 ENERGY = 7.523689 EV STATE NUMBER 3 ENERGY = 7.835373 EV MAX ERROR = 1.697E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.023114 EV STATE NUMBER 2 ENERGY = 7.518164 EV STATE NUMBER 3 ENERGY = 7.828329 EV MAX ERROR = 6.880E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.022690 EV STATE NUMBER 2 ENERGY = 7.517709 EV STATE NUMBER 3 ENERGY = 7.824531 EV MAX ERROR = 4.198E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.022685 EV STATE NUMBER 2 ENERGY = 7.517609 EV STATE NUMBER 3 ENERGY = 7.823399 EV MAX ERROR = 4.604E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.022685 EV STATE NUMBER 2 ENERGY = 7.517598 EV STATE NUMBER 3 ENERGY = 7.823260 EV MAX ERROR = 3.032E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.022685 EV STATE NUMBER 2 ENERGY = 7.517598 EV STATE NUMBER 3 ENERGY = 7.823255 EV MAX ERROR = 1.133E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0027782 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.022685 EV OSCILLATOR STRENGTH = 0.041357 LAMBDA DIAGNOSTIC = 0.846 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038839 0.014336 6 9 -0.056685 0.002840 7 9 -0.165189 -0.032903 8 9 -1.007788 0.234813 4 10 0.030235 0.021946 8 11 -0.048416 -0.007782 7 12 0.037566 0.019091 6 14 0.056316 0.039293 8 14 0.034692 -0.005477 6 19 0.033439 0.027331 STATE # 2 ENERGY = 7.517598 EV OSCILLATOR STRENGTH = 0.000414 LAMBDA DIAGNOSTIC = 0.601 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058367 0.000098 6 9 0.980173 -0.020847 7 9 -0.135980 -0.005095 8 9 -0.043224 0.006884 8 10 -0.047476 0.000180 8 11 0.078628 0.004220 6 12 -0.049518 -0.001951 6 18 0.055850 -0.002943 STATE # 3 ENERGY = 7.823255 EV OSCILLATOR STRENGTH = 0.003234 LAMBDA DIAGNOSTIC = 0.556 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.043361 0.000700 6 9 0.079003 -0.005038 7 9 0.190885 -0.009090 8 9 -0.030331 0.011382 8 10 0.963395 -0.015271 8 11 -0.091740 0.000974 8 12 -0.115439 -0.000088 8 13 -0.038129 0.002168 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4136882905 0.000 1 A -78.3026066658 3.023 0.7418 0.0883 -0.0187 0.0414 2 A -78.1374216283 7.518 0.0178 0.0436 -0.0053 0.0004 3 A -78.1261889647 7.823 0.0399 0.1064 0.0629 0.0032 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.495 -0.0422 0.0243 0.1188 0.1284 0.0018 1 -> 3 4.801 -0.4115 -0.3030 0.1677 0.5378 0.0340 2 -> 3 0.306 -0.0927 0.0580 -0.0662 0.1279 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3026066658 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.67 TOTAL CPU TIME = 495.3 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 508.6 SECONDS, CPU UTILIZATION IS 97.37% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.995E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.498E-04 ITER# 2 ERROR = 1.773E-05 ITER# 3 ERROR = 2.355E-06 ITER# 4 ERROR = 3.958E-07 ITER# 5 ERROR = 2.272E-08 ITER# 6 ERROR = 4.528E-10 ITER# 7 ERROR = 4.641E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400150 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.06 TOTAL CPU TIME = 498.3 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 511.7 SECONDS, CPU UTILIZATION IS 97.39% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 498.3 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 511.7 SECONDS, CPU UTILIZATION IS 97.39% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089979 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 503.6 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 516.9 SECONDS, CPU UTILIZATION IS 97.41% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 503.7 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 517.0 SECONDS, CPU UTILIZATION IS 97.41% NSERCH= 27 ENERGY= -78.3026067 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0026923 -0.0014923 -0.0075796 2 C 6.0 -0.0011830 0.0038421 -0.0084290 3 H 1.0 0.0091858 -0.0054624 -0.0105514 4 H 1.0 0.0021155 0.0034272 0.0172209 5 H 1.0 -0.0076155 0.0055295 -0.0083900 6 H 1.0 -0.0051951 -0.0058441 0.0177291 MAXIMUM GRADIENT = 0.0177291 RMS GRADIENT = 0.0082559 NSERCH: 27 E= -78.3026066658 GRAD. MAX= 0.0177291 R.M.S.= 0.0082559 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000405059 PREDICTED ENERGY CHANGE WAS -0.0000376502 RATIO= 1.076 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.009040 RADIUS OF STEP TAKEN= 0.00904 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 28 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0469980203 0.0162445925 -0.2631284692 C 6.0 -1.3603214321 0.0175932282 -0.2484970898 H 1.0 -1.6575070189 -0.6647431610 0.5551650012 H 1.0 -2.0333403471 0.8664152136 -0.2945787278 H 1.0 0.4063365835 0.6607859926 0.5501518711 H 1.0 0.6367431943 -0.8963018658 -0.2998365855 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4073962 * 2.0096482 * 2.2475736 * 1.0981725 * 2 C 1.4073962 * 0.0000000 1.0953424 * 1.0842402 * 2.0426986 * 3 H 2.0096482 * 1.0953424 * 0.0000000 1.7910224 * 2.4528561 * 4 H 2.2475736 * 1.0842402 * 1.7910224 * 0.0000000 2.5899569 * 5 H 1.0981725 * 2.0426986 * 2.4528561 * 2.5899569 * 0.0000000 6 H 1.0871467 * 2.1968403 * 2.4593152 * 3.1994602 1.7888796 * 6 H 1 C 1.0871467 * 2 C 2.1968403 * 3 H 2.4593152 * 4 H 3.1994602 5 H 1.7888796 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 503.7 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 517.0 SECONDS, CPU UTILIZATION IS 97.41% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262283 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 503.7 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 517.1 SECONDS, CPU UTILIZATION IS 97.41% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4130125104 -78.4130125104 0.000502086 0.000698546 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -78.4130232622 -0.0000107518 0.000536478 0.000625546 3 2 0 -78.4130241579 -0.0000008958 0.000179816 0.000087073 4 3 0 -78.4130241497 0.0000000082 0.000121240 0.000142540 5 4 0 -78.4130242200 -0.0000000703 0.000017536 0.000023032 6 5 0 -78.4130242226 -0.0000000026 0.000006840 0.000008634 7 6 0 -78.4130242229 -0.0000000004 0.000002095 0.000002753 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.3 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4130242229 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3409415258 TOTAL ELECTRON NUMBER = 15.9999740544 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.36 TOTAL CPU TIME = 507.0 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 520.4 SECONDS, CPU UTILIZATION IS 97.43% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28932 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306149 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589181 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.631154 EV STATE NUMBER 2 ENERGY = 7.712812 EV STATE NUMBER 3 ENERGY = 7.938969 EV MAX ERROR = 6.143E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.023392 EV STATE NUMBER 2 ENERGY = 7.514477 EV STATE NUMBER 3 ENERGY = 7.829380 EV MAX ERROR = 1.695E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.004972 EV STATE NUMBER 2 ENERGY = 7.509023 EV STATE NUMBER 3 ENERGY = 7.822734 EV MAX ERROR = 6.306E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.004548 EV STATE NUMBER 2 ENERGY = 7.508601 EV STATE NUMBER 3 ENERGY = 7.819426 EV MAX ERROR = 3.855E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.004543 EV STATE NUMBER 2 ENERGY = 7.508517 EV STATE NUMBER 3 ENERGY = 7.818375 EV MAX ERROR = 4.385E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.004543 EV STATE NUMBER 2 ENERGY = 7.508507 EV STATE NUMBER 3 ENERGY = 7.818249 EV MAX ERROR = 2.769E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.004543 EV STATE NUMBER 2 ENERGY = 7.508507 EV STATE NUMBER 3 ENERGY = 7.818244 EV MAX ERROR = 1.113E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0028035 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.004543 EV OSCILLATOR STRENGTH = 0.041032 LAMBDA DIAGNOSTIC = 0.845 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038824 0.014323 6 9 -0.057214 0.002829 7 9 -0.164904 -0.032957 8 9 -1.008126 0.236113 4 10 -0.030161 -0.021941 8 11 0.048484 0.007894 7 12 -0.037380 -0.019098 6 14 -0.056271 -0.039350 8 14 -0.034805 0.005497 6 19 -0.033369 -0.027336 STATE # 2 ENERGY = 7.508507 EV OSCILLATOR STRENGTH = 0.000405 LAMBDA DIAGNOSTIC = 0.602 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058354 -0.000099 6 9 -0.979915 0.020894 7 9 0.138868 0.005043 8 9 0.043270 -0.006867 8 10 -0.045166 0.000182 8 11 0.079006 0.004249 6 12 -0.049372 -0.001956 6 18 0.055814 -0.002954 STATE # 3 ENERGY = 7.818244 EV OSCILLATOR STRENGTH = 0.002980 LAMBDA DIAGNOSTIC = 0.556 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.043647 -0.000723 6 9 -0.075491 0.004787 7 9 -0.177122 0.008459 8 10 0.967546 -0.015359 8 11 -0.089795 0.000993 8 12 -0.106729 -0.000082 8 13 -0.038436 0.002148 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4130242229 0.000 1 A -78.3026093058 3.005 -0.7410 -0.0891 0.0197 0.0410 2 A -78.1370916435 7.509 0.0172 0.0433 -0.0052 0.0004 3 A -78.1257090245 7.818 0.0359 0.1012 0.0635 0.0030 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.504 0.0396 -0.0230 -0.1183 0.1268 0.0018 1 -> 3 4.814 0.4120 0.3031 -0.1560 0.5348 0.0337 2 -> 3 0.310 -0.0934 0.0568 -0.0637 0.1265 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3026093058 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.49 TOTAL CPU TIME = 512.5 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 525.9 SECONDS, CPU UTILIZATION IS 97.45% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.995E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.516E-04 ITER# 2 ERROR = 2.370E-05 ITER# 3 ERROR = 4.388E-06 ITER# 4 ERROR = 5.987E-07 ITER# 5 ERROR = 2.295E-08 ITER# 6 ERROR = 3.811E-10 ITER# 7 ERROR = 2.754E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400180 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.08 TOTAL CPU TIME = 515.6 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 529.0 SECONDS, CPU UTILIZATION IS 97.47% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 515.6 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 529.0 SECONDS, CPU UTILIZATION IS 97.47% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089748 WORDS. STEP CPU TIME = 5.24 TOTAL CPU TIME = 520.8 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 534.2 SECONDS, CPU UTILIZATION IS 97.49% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 520.9 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 534.3 SECONDS, CPU UTILIZATION IS 97.49% NSERCH= 28 ENERGY= -78.3026093 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0027125 -0.0016330 -0.0076474 2 C 6.0 -0.0009103 0.0028409 -0.0079009 3 H 1.0 0.0094200 -0.0050649 -0.0109640 4 H 1.0 0.0016394 0.0040893 0.0171544 5 H 1.0 -0.0076842 0.0053876 -0.0084415 6 H 1.0 -0.0051774 -0.0056199 0.0177993 MAXIMUM GRADIENT = 0.0177993 RMS GRADIENT = 0.0082417 NSERCH: 28 E= -78.3026093058 GRAD. MAX= 0.0177993 R.M.S.= 0.0082417 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000026400 PREDICTED ENERGY CHANGE WAS -0.0000025625 RATIO= 1.030 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.097944 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01603437 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 29 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0467970088 0.0141549829 -0.2692802391 C 6.0 -1.3614915650 0.0157795298 -0.2542227713 H 1.0 -1.6496181146 -0.6545892129 0.5633523253 H 1.0 -2.0324459196 0.8677620955 -0.2944893325 H 1.0 0.3923056707 0.6506267042 0.5557242277 H 1.0 0.6433619195 -0.8937400995 -0.3018082102 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4083700 * 2.0045748 * 2.2477837 * 1.0977727 * 2 C 1.4083700 * 0.0000000 1.0958285 * 1.0852076 * 2.0334330 * 3 H 2.0045748 * 1.0958285 * 0.0000000 1.7888552 * 2.4234479 * 4 H 2.2477837 * 1.0852076 * 1.7888552 * 0.0000000 2.5786491 * 5 H 1.0977727 * 2.0334330 * 2.4234479 * 2.5786491 * 0.0000000 6 H 1.0868400 * 2.2020281 * 2.4624080 * 3.2035747 1.7842253 * 6 H 1 C 1.0868400 * 2 C 2.2020281 * 3 H 2.4624080 * 4 H 3.2035747 5 H 1.7842253 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 520.9 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 534.3 SECONDS, CPU UTILIZATION IS 97.49% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262336 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 521.0 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 534.4 SECONDS, CPU UTILIZATION IS 97.49% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4086013780 -78.4086013780 0.002385719 0.003818125 2 1 0 -78.4086624790 -0.0000611010 0.001037639 0.000949873 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4086379045 0.0000245745 0.000956061 0.000868833 4 3 0 -78.4086386858 -0.0000007813 0.000745962 0.000496889 5 4 0 -78.4086396694 -0.0000009836 0.000264858 0.000261669 6 5 0 -78.4086399522 -0.0000002828 0.000071565 0.000060856 7 6 0 -78.4086399719 -0.0000000197 0.000007872 0.000007128 8 7 0 -78.4086399723 -0.0000000004 0.000002004 0.000002272 9 8 0 -78.4086399723 -0.0000000000 0.000000421 0.000000392 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4086399723 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3404757779 TOTAL ELECTRON NUMBER = 15.9999719978 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.96 TOTAL CPU TIME = 524.9 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 538.3 SECONDS, CPU UTILIZATION IS 97.51% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28897 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 305834 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 588866 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.499341 EV STATE NUMBER 2 ENERGY = 7.660839 EV STATE NUMBER 3 ENERGY = 7.874032 EV MAX ERROR = 5.999E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.901986 EV STATE NUMBER 2 ENERGY = 7.463109 EV STATE NUMBER 3 ENERGY = 7.765293 EV MAX ERROR = 1.672E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.883965 EV STATE NUMBER 2 ENERGY = 7.457738 EV STATE NUMBER 3 ENERGY = 7.759309 EV MAX ERROR = 5.106E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.883546 EV STATE NUMBER 2 ENERGY = 7.457299 EV STATE NUMBER 3 ENERGY = 7.757033 EV MAX ERROR = 2.608E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.883541 EV STATE NUMBER 2 ENERGY = 7.457211 EV STATE NUMBER 3 ENERGY = 7.756328 EV MAX ERROR = 3.007E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.883541 EV STATE NUMBER 2 ENERGY = 7.457201 EV STATE NUMBER 3 ENERGY = 7.756254 EV MAX ERROR = 1.445E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.883541 EV STATE NUMBER 2 ENERGY = 7.457201 EV STATE NUMBER 3 ENERGY = 7.756252 EV MAX ERROR = 1.157E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0029202 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.883541 EV OSCILLATOR STRENGTH = 0.038684 LAMBDA DIAGNOSTIC = 0.845 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038927 0.014270 6 9 -0.056373 0.003493 7 9 -0.164128 -0.033093 8 9 -1.010523 0.244930 8 11 0.048213 0.008198 7 12 -0.036867 -0.019479 6 14 -0.055388 -0.039085 8 14 -0.035539 0.005652 6 19 -0.032641 -0.026941 STATE # 2 ENERGY = 7.457201 EV OSCILLATOR STRENGTH = 0.000503 LAMBDA DIAGNOSTIC = 0.599 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058186 0.000187 6 9 0.983157 -0.021251 7 9 -0.118951 -0.006000 8 9 -0.045893 0.007910 8 10 0.037843 -0.000132 8 11 -0.074807 -0.004360 6 12 0.048723 0.001815 8 14 0.030512 -0.019334 6 18 -0.055892 0.002872 STATE # 3 ENERGY = 7.756252 EV OSCILLATOR STRENGTH = 0.002222 LAMBDA DIAGNOSTIC = 0.555 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.043647 0.000814 6 9 0.058402 -0.003871 7 9 0.135730 -0.006582 8 10 -0.979002 0.015787 8 11 0.075969 -0.000911 8 12 0.082382 -0.000013 8 13 0.040736 -0.002249 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4086399723 0.000 1 A -78.3026718034 2.884 -0.7339 -0.0928 0.0185 0.0387 2 A -78.1345928508 7.457 -0.0246 -0.0460 0.0054 0.0005 3 A -78.1236029478 7.756 -0.0194 -0.0832 -0.0663 0.0022 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.574 -0.0371 0.0191 0.1233 0.1302 0.0019 1 -> 3 4.873 -0.4229 -0.3046 0.1263 0.5363 0.0343 2 -> 3 0.299 -0.0935 0.0463 -0.0545 0.1178 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3026718034 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.50 TOTAL CPU TIME = 530.4 ( 8.8 MIN) TOTAL WALL CLOCK TIME= 543.8 SECONDS, CPU UTILIZATION IS 97.53% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 6.005E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.485E-04 ITER# 2 ERROR = 2.822E-05 ITER# 3 ERROR = 4.949E-06 ITER# 4 ERROR = 5.999E-07 ITER# 5 ERROR = 2.369E-08 ITER# 6 ERROR = 3.282E-10 ITER# 7 ERROR = 1.678E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 399830 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.06 TOTAL CPU TIME = 533.5 ( 8.9 MIN) TOTAL WALL CLOCK TIME= 546.9 SECONDS, CPU UTILIZATION IS 97.55% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 533.5 ( 8.9 MIN) TOTAL WALL CLOCK TIME= 546.9 SECONDS, CPU UTILIZATION IS 97.55% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089462 WORDS. STEP CPU TIME = 5.43 TOTAL CPU TIME = 538.9 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 552.3 SECONDS, CPU UTILIZATION IS 97.57% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 539.0 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 552.4 SECONDS, CPU UTILIZATION IS 97.57% NSERCH= 29 ENERGY= -78.3026718 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0028357 -0.0018731 -0.0079502 2 C 6.0 -0.0008430 0.0026664 -0.0082651 3 H 1.0 0.0095197 -0.0050000 -0.0104392 4 H 1.0 0.0013470 0.0044768 0.0171825 5 H 1.0 -0.0080564 0.0049484 -0.0084300 6 H 1.0 -0.0048030 -0.0052185 0.0179020 MAXIMUM GRADIENT = 0.0179020 RMS GRADIENT = 0.0082456 NSERCH: 29 E= -78.3026718034 GRAD. MAX= 0.0179020 R.M.S.= 0.0082456 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000624976 PREDICTED ENERGY CHANGE WAS -0.0000625865 RATIO= 0.999 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.071841 RADIUS OF STEP TAKEN= 0.07184 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 30 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0466458914 0.0162871726 -0.2607464427 C 6.0 -1.3604892664 0.0177423826 -0.2448230687 H 1.0 -1.6638973643 -0.6693870320 0.5523027174 H 1.0 -2.0333491142 0.8669723778 -0.2951081686 H 1.0 0.4128520561 0.6639198297 0.5467816470 H 1.0 0.6371467973 -0.8955407308 -0.2991306845 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4072260 * 2.0142384 * 2.2474931 * 1.0980149 * 2 C 1.4072260 * 0.0000000 1.0952684 * 1.0846477 * 2.0466858 * 3 H 2.0142384 * 1.0952684 * 0.0000000 1.7930421 * 2.4679193 * 4 H 2.2474931 * 1.0846477 * 1.7930421 * 0.0000000 2.5949776 * 5 H 1.0980149 * 2.0466858 * 2.4679193 * 2.5949776 * 0.0000000 6 H 1.0870119 * 2.1971766 * 2.4639173 * 3.1996901 1.7882374 * 6 H 1 C 1.0870119 * 2 C 2.1971766 * 3 H 2.4639173 * 4 H 3.1996901 5 H 1.7882374 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 539.0 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 552.4 SECONDS, CPU UTILIZATION IS 97.57% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262337 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 539.0 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 552.5 SECONDS, CPU UTILIZATION IS 97.57% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4147777750 -78.4147777750 0.003698609 0.006200687 2 1 0 -78.4149076722 -0.0001298971 0.001292368 0.001288043 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4149409840 -0.0000333119 0.001130210 0.000889604 4 3 0 -78.4149423706 -0.0000013865 0.000648741 0.000479636 5 4 0 -78.4149432476 -0.0000008770 0.000242993 0.000215365 6 5 0 -78.4149434109 -0.0000001633 0.000094363 0.000085183 7 6 0 -78.4149434498 -0.0000000389 0.000011890 0.000008221 8 7 0 -78.4149434503 -0.0000000005 0.000004348 0.000002390 9 8 0 -78.4149434503 -0.0000000001 0.000000741 0.000000572 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4149434503 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3409653696 TOTAL ELECTRON NUMBER = 15.9999745047 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.95 TOTAL CPU TIME = 543.0 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 556.4 SECONDS, CPU UTILIZATION IS 97.59% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28931 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306140 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589172 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.684756 EV STATE NUMBER 2 ENERGY = 7.739784 EV STATE NUMBER 3 ENERGY = 7.971237 EV MAX ERROR = 6.203E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.072928 EV STATE NUMBER 2 ENERGY = 7.541071 EV STATE NUMBER 3 ENERGY = 7.861609 EV MAX ERROR = 1.703E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.054336 EV STATE NUMBER 2 ENERGY = 7.535562 EV STATE NUMBER 3 ENERGY = 7.854707 EV MAX ERROR = 6.910E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.053910 EV STATE NUMBER 2 ENERGY = 7.535160 EV STATE NUMBER 3 ENERGY = 7.850822 EV MAX ERROR = 4.733E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.053905 EV STATE NUMBER 2 ENERGY = 7.535085 EV STATE NUMBER 3 ENERGY = 7.849507 EV MAX ERROR = 5.495E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.053905 EV STATE NUMBER 2 ENERGY = 7.535075 EV STATE NUMBER 3 ENERGY = 7.849341 EV MAX ERROR = 3.915E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.053905 EV STATE NUMBER 2 ENERGY = 7.535075 EV STATE NUMBER 3 ENERGY = 7.849335 EV MAX ERROR = 1.307E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0027451 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.053905 EV OSCILLATOR STRENGTH = 0.041953 LAMBDA DIAGNOSTIC = 0.846 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038698 0.014316 6 9 -0.057724 0.002480 7 9 -0.164945 -0.032886 8 9 -1.007243 0.232664 4 10 0.030471 0.022027 8 11 -0.048659 -0.007770 7 12 -0.037527 -0.018861 6 14 0.056674 0.039515 8 14 0.034389 -0.005438 6 19 -0.033678 -0.027503 STATE # 2 ENERGY = 7.535075 EV OSCILLATOR STRENGTH = 0.000338 LAMBDA DIAGNOSTIC = 0.604 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058452 -0.000057 6 9 -0.977369 0.020675 7 9 0.153949 0.004359 8 9 0.041202 -0.006070 8 10 -0.045037 0.000184 8 11 -0.082989 -0.004232 6 12 -0.049693 -0.002055 6 18 0.055673 -0.003019 STATE # 3 ENERGY = 7.849335 EV OSCILLATOR STRENGTH = 0.003492 LAMBDA DIAGNOSTIC = 0.556 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.043638 0.000662 6 9 -0.083465 0.005249 7 9 -0.202362 0.009574 8 9 0.032352 -0.012187 8 10 0.959254 -0.015095 8 11 0.100610 -0.001033 8 12 -0.119496 -0.000181 8 13 -0.037234 0.002072 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4149434503 0.000 1 A -78.3027145061 3.054 -0.7434 -0.0874 0.0211 0.0420 2 A -78.1380345292 7.535 0.0106 0.0411 -0.0053 0.0003 3 A -78.1264857018 7.849 0.0499 0.1084 0.0625 0.0035 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.481 0.0401 -0.0227 -0.1141 0.1230 0.0017 1 -> 3 4.795 0.4047 0.3022 -0.1719 0.5336 0.0334 2 -> 3 0.314 -0.0923 0.0622 -0.0642 0.1285 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3027145061 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.43 TOTAL CPU TIME = 548.4 ( 9.1 MIN) TOTAL WALL CLOCK TIME= 561.9 SECONDS, CPU UTILIZATION IS 97.60% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.974E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.587E-04 ITER# 2 ERROR = 3.313E-05 ITER# 3 ERROR = 4.998E-06 ITER# 4 ERROR = 6.108E-07 ITER# 5 ERROR = 2.240E-08 ITER# 6 ERROR = 3.562E-10 ITER# 7 ERROR = 1.703E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400170 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.24 TOTAL CPU TIME = 551.6 ( 9.2 MIN) TOTAL WALL CLOCK TIME= 565.7 SECONDS, CPU UTILIZATION IS 97.51% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 551.6 ( 9.2 MIN) TOTAL WALL CLOCK TIME= 565.7 SECONDS, CPU UTILIZATION IS 97.51% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089825 WORDS. STEP CPU TIME = 5.24 TOTAL CPU TIME = 556.9 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 571.0 SECONDS, CPU UTILIZATION IS 97.53% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 557.0 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 571.1 SECONDS, CPU UTILIZATION IS 97.53% NSERCH= 30 ENERGY= -78.3027145 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0028102 -0.0017197 -0.0075655 2 C 6.0 -0.0010102 0.0026530 -0.0077482 3 H 1.0 0.0092808 -0.0052017 -0.0110874 4 H 1.0 0.0014480 0.0044068 0.0171192 5 H 1.0 -0.0074194 0.0053332 -0.0086648 6 H 1.0 -0.0051094 -0.0054715 0.0179466 MAXIMUM GRADIENT = 0.0179466 RMS GRADIENT = 0.0082448 NSERCH: 30 E= -78.3027145061 GRAD. MAX= 0.0179466 R.M.S.= 0.0082448 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000427028 PREDICTED ENERGY CHANGE WAS -0.0000422661 RATIO= 1.010 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.037248 RADIUS OF STEP TAKEN= 0.03725 CURRENT TRUST RADIUS= 0.14368 BEGINNING GEOMETRY SEARCH POINT NSERCH= 31 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0468223288 0.0155050583 -0.2653456580 C 6.0 -1.3607634664 0.0169562104 -0.2492478132 H 1.0 -1.6561643413 -0.6616156347 0.5579726519 H 1.0 -2.0332019031 0.8670254642 -0.2952299606 H 1.0 0.4023795136 0.6568798754 0.5517553293 H 1.0 0.6398368684 -0.8947569736 -0.3006285494 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4076786 * 2.0091065 * 2.2477724 * 1.0979238 * 2 C 1.4076786 * 0.0000000 1.0951376 * 1.0848528 * 2.0395542 * 3 H 2.0091065 * 1.0951376 * 0.0000000 1.7907696 * 2.4446006 * 4 H 2.2477724 * 1.0848528 * 1.7907696 * 0.0000000 2.5871997 * 5 H 1.0979238 * 2.0395542 * 2.4446006 * 2.5871997 * 0.0000000 6 H 1.0869628 * 2.1991504 * 2.4623510 * 3.2014126 1.7862030 * 6 H 1 C 1.0869628 * 2 C 2.1991504 * 3 H 2.4623510 * 4 H 3.2014126 5 H 1.7862030 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 557.0 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 571.1 SECONDS, CPU UTILIZATION IS 97.53% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262340 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 557.0 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 571.1 SECONDS, CPU UTILIZATION IS 97.53% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4116390103 -78.4116390103 0.001855004 0.003028013 2 1 0 -78.4116728826 -0.0000338723 0.000673505 0.000757195 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4116748727 -0.0000019901 0.000608305 0.000744353 4 3 0 -78.4116759100 -0.0000010373 0.000329302 0.000295416 5 4 0 -78.4116760925 -0.0000001826 0.000138223 0.000102908 6 5 0 -78.4116761345 -0.0000000420 0.000052802 0.000054413 7 6 0 -78.4116761459 -0.0000000114 0.000006526 0.000006490 8 7 0 -78.4116761462 -0.0000000003 0.000001317 0.000001327 9 8 0 -78.4116761462 -0.0000000000 0.000000247 0.000000223 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4116761462 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3408347633 TOTAL ELECTRON NUMBER = 15.9999729880 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.96 TOTAL CPU TIME = 561.0 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 575.1 SECONDS, CPU UTILIZATION IS 97.55% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28923 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306068 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589100 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.587627 EV STATE NUMBER 2 ENERGY = 7.698494 EV STATE NUMBER 3 ENERGY = 7.921402 EV MAX ERROR = 6.098E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.983406 EV STATE NUMBER 2 ENERGY = 7.500311 EV STATE NUMBER 3 ENERGY = 7.812246 EV MAX ERROR = 1.687E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.965123 EV STATE NUMBER 2 ENERGY = 7.494886 EV STATE NUMBER 3 ENERGY = 7.805904 EV MAX ERROR = 5.803E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.964700 EV STATE NUMBER 2 ENERGY = 7.494471 EV STATE NUMBER 3 ENERGY = 7.803024 EV MAX ERROR = 3.415E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.964695 EV STATE NUMBER 2 ENERGY = 7.494392 EV STATE NUMBER 3 ENERGY = 7.802089 EV MAX ERROR = 3.955E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.964695 EV STATE NUMBER 2 ENERGY = 7.494383 EV STATE NUMBER 3 ENERGY = 7.801982 EV MAX ERROR = 2.300E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.964695 EV STATE NUMBER 2 ENERGY = 7.494383 EV STATE NUMBER 3 ENERGY = 7.801978 EV MAX ERROR = 1.124E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0028313 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.964695 EV OSCILLATOR STRENGTH = 0.040229 LAMBDA DIAGNOSTIC = 0.845 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038796 0.014291 6 9 -0.057111 0.002973 7 9 -0.164385 -0.033019 8 9 -1.008926 0.238931 8 11 0.048466 0.007997 7 12 -0.037177 -0.019180 6 14 0.056002 0.039306 8 14 0.034955 -0.005541 6 19 -0.033143 -0.027224 STATE # 2 ENERGY = 7.494383 EV OSCILLATOR STRENGTH = 0.000416 LAMBDA DIAGNOSTIC = 0.602 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058318 -0.000125 6 9 -0.980436 0.020993 7 9 0.136367 0.005196 8 9 0.043652 -0.007020 8 10 -0.042346 0.000171 8 11 0.078761 0.004288 6 12 -0.049189 -0.001943 8 14 0.030158 -0.019177 6 18 0.055794 -0.002949 STATE # 3 ENERGY = 7.801978 EV OSCILLATOR STRENGTH = 0.002717 LAMBDA DIAGNOSTIC = 0.555 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.043796 -0.000739 6 9 0.070330 -0.004500 7 9 0.163908 -0.007836 8 10 -0.971504 0.015480 8 11 0.087037 -0.000997 8 12 0.097663 0.000067 8 13 0.039092 -0.002151 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4116761462 0.000 1 A -78.3027256060 2.965 -0.7384 -0.0904 0.0205 0.0402 2 A -78.1362626319 7.494 0.0180 0.0438 -0.0052 0.0004 3 A -78.1249587320 7.802 -0.0312 -0.0951 -0.0648 0.0027 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.530 0.0383 -0.0216 -0.1191 0.1269 0.0018 1 -> 3 4.837 -0.4144 -0.3038 0.1456 0.5340 0.0338 2 -> 3 0.308 0.0936 -0.0542 0.0606 0.1240 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3027256060 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.48 TOTAL CPU TIME = 566.4 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 580.5 SECONDS, CPU UTILIZATION IS 97.57% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.983E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.583E-04 ITER# 2 ERROR = 3.891E-05 ITER# 3 ERROR = 5.243E-06 ITER# 4 ERROR = 6.078E-07 ITER# 5 ERROR = 2.295E-08 ITER# 6 ERROR = 3.266E-10 ITER# 7 ERROR = 1.252E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400090 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.07 TOTAL CPU TIME = 569.5 ( 9.5 MIN) TOTAL WALL CLOCK TIME= 583.6 SECONDS, CPU UTILIZATION IS 97.58% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 569.5 ( 9.5 MIN) TOTAL WALL CLOCK TIME= 583.6 SECONDS, CPU UTILIZATION IS 97.58% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089385 WORDS. STEP CPU TIME = 5.25 TOTAL CPU TIME = 574.8 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 588.9 SECONDS, CPU UTILIZATION IS 97.60% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 574.8 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 589.0 SECONDS, CPU UTILIZATION IS 97.60% NSERCH= 31 ENERGY= -78.3027256 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0028032 -0.0017772 -0.0077749 2 C 6.0 -0.0009296 0.0025389 -0.0078336 3 H 1.0 0.0094851 -0.0049527 -0.0109358 4 H 1.0 0.0014039 0.0044101 0.0171460 5 H 1.0 -0.0077678 0.0051445 -0.0085165 6 H 1.0 -0.0049949 -0.0053636 0.0179148 MAXIMUM GRADIENT = 0.0179148 RMS GRADIENT = 0.0082450 NSERCH: 31 E= -78.3027256060 GRAD. MAX= 0.0179148 R.M.S.= 0.0082450 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000110998 PREDICTED ENERGY CHANGE WAS -0.0000112472 RATIO= 0.987 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.021001 RADIUS OF STEP TAKEN= 0.02100 CURRENT TRUST RADIUS= 0.07450 BEGINNING GEOMETRY SEARCH POINT NSERCH= 32 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0468304182 0.0159439266 -0.2630225166 C 6.0 -1.3604756519 0.0174171169 -0.2465160176 H 1.0 -1.6609026742 -0.6659955723 0.5548352953 H 1.0 -2.0331911132 0.8669737431 -0.2951563006 H 1.0 0.4081206595 0.6607542557 0.5489048684 H 1.0 0.6385273616 -0.8950994700 -0.2997693289 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4074036 * 2.0125320 * 2.2476152 * 1.0979695 * 2 C 1.4074036 * 0.0000000 1.0952047 * 1.0847389 * 2.0431618 * 3 H 2.0125320 * 1.0952047 * 0.0000000 1.7919485 * 2.4578767 * 4 H 2.2476152 * 1.0847389 * 1.7919485 * 0.0000000 2.5913257 * 5 H 1.0979695 * 2.0431618 * 2.4578767 * 2.5913257 * 0.0000000 6 H 1.0869479 * 2.1980754 * 2.4637809 * 3.2004692 1.7871810 * 6 H 1 C 1.0869479 * 2 C 2.1980754 * 3 H 2.4637809 * 4 H 3.2004692 5 H 1.7871810 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 574.8 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 589.0 SECONDS, CPU UTILIZATION IS 97.60% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262349 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 574.9 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 589.0 SECONDS, CPU UTILIZATION IS 97.60% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4134923380 -78.4134923380 0.001202140 0.001923305 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -78.4135203543 -0.0000280163 0.000634039 0.000776517 3 2 0 -78.4135215582 -0.0000012039 0.000287216 0.000273446 4 3 0 -78.4135217442 -0.0000001860 0.000102625 0.000110025 5 4 0 -78.4135217810 -0.0000000368 0.000029052 0.000023160 6 5 0 -78.4135217830 -0.0000000020 0.000012396 0.000012178 7 6 0 -78.4135217838 -0.0000000008 0.000002495 0.000001515 8 7 0 -78.4135217838 -0.0000000000 0.000000372 0.000000293 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4135217838 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3409218736 TOTAL ELECTRON NUMBER = 15.9999732623 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.89 TOTAL CPU TIME = 578.8 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 592.9 SECONDS, CPU UTILIZATION IS 97.62% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28929 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306122 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589154 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.642172 EV STATE NUMBER 2 ENERGY = 7.722233 EV STATE NUMBER 3 ENERGY = 7.950097 EV MAX ERROR = 6.157E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.033702 EV STATE NUMBER 2 ENERGY = 7.523770 EV STATE NUMBER 3 ENERGY = 7.840676 EV MAX ERROR = 1.696E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.015246 EV STATE NUMBER 2 ENERGY = 7.518309 EV STATE NUMBER 3 ENERGY = 7.834056 EV MAX ERROR = 6.357E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.014822 EV STATE NUMBER 2 ENERGY = 7.517908 EV STATE NUMBER 3 ENERGY = 7.830678 EV MAX ERROR = 4.113E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.014816 EV STATE NUMBER 2 ENERGY = 7.517834 EV STATE NUMBER 3 ENERGY = 7.829542 EV MAX ERROR = 4.803E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.014816 EV STATE NUMBER 2 ENERGY = 7.517825 EV STATE NUMBER 3 ENERGY = 7.829405 EV MAX ERROR = 3.121E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.014816 EV STATE NUMBER 2 ENERGY = 7.517825 EV STATE NUMBER 3 ENERGY = 7.829399 EV MAX ERROR = 1.107E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0027857 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.014816 EV OSCILLATOR STRENGTH = 0.041190 LAMBDA DIAGNOSTIC = 0.845 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038741 0.014306 6 9 -0.057496 0.002682 7 9 -0.164674 -0.032951 8 9 -1.007969 0.235366 4 10 0.030243 0.021974 8 11 0.048578 0.007871 7 12 -0.037375 -0.018999 6 14 -0.056386 -0.039434 8 14 -0.034628 0.005482 6 19 -0.033443 -0.027382 STATE # 2 ENERGY = 7.517825 EV OSCILLATOR STRENGTH = 0.000365 LAMBDA DIAGNOSTIC = 0.603 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058398 -0.000086 6 9 -0.978609 0.020808 7 9 0.147146 0.004689 8 9 0.042168 -0.006440 8 10 -0.044008 0.000187 8 11 0.081350 0.004258 6 12 -0.049484 -0.002011 6 18 0.055720 -0.002992 STATE # 3 ENERGY = 7.829399 EV OSCILLATOR STRENGTH = 0.003118 LAMBDA DIAGNOSTIC = 0.556 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.043772 0.000691 6 9 -0.077872 0.004916 7 9 -0.185252 0.008791 8 10 0.965031 -0.015266 8 11 -0.095141 0.001030 8 12 -0.109065 -0.000131 8 13 -0.038065 0.002098 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4135217838 0.000 1 A -78.3027293211 3.015 -0.7412 -0.0887 0.0212 0.0412 2 A -78.1372468008 7.518 0.0135 0.0421 -0.0051 0.0004 3 A -78.1257966412 7.829 0.0415 0.1023 0.0637 0.0031 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.503 0.0383 -0.0224 -0.1160 0.1242 0.0017 1 -> 3 4.815 0.4093 0.3031 -0.1601 0.5339 0.0336 2 -> 3 0.312 -0.0932 0.0590 -0.0630 0.1270 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3027293211 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.48 TOTAL CPU TIME = 584.2 ( 9.7 MIN) TOTAL WALL CLOCK TIME= 598.4 SECONDS, CPU UTILIZATION IS 97.64% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.979E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.632E-04 ITER# 2 ERROR = 4.275E-05 ITER# 3 ERROR = 5.273E-06 ITER# 4 ERROR = 6.111E-07 ITER# 5 ERROR = 2.258E-08 ITER# 6 ERROR = 3.328E-10 ITER# 7 ERROR = 1.187E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400150 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.07 TOTAL CPU TIME = 587.3 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 601.5 SECONDS, CPU UTILIZATION IS 97.65% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 587.3 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 601.5 SECONDS, CPU UTILIZATION IS 97.65% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089792 WORDS. STEP CPU TIME = 5.24 TOTAL CPU TIME = 592.6 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 606.7 SECONDS, CPU UTILIZATION IS 97.67% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 592.7 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 606.8 SECONDS, CPU UTILIZATION IS 97.67% NSERCH= 32 ENERGY= -78.3027293 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0028427 -0.0017755 -0.0076850 2 C 6.0 -0.0009435 0.0026047 -0.0077753 3 H 1.0 0.0093383 -0.0050831 -0.0110176 4 H 1.0 0.0014176 0.0044018 0.0171439 5 H 1.0 -0.0075856 0.0052416 -0.0086061 6 H 1.0 -0.0050694 -0.0053895 0.0179402 MAXIMUM GRADIENT = 0.0179402 RMS GRADIENT = 0.0082456 NSERCH: 32 E= -78.3027293211 GRAD. MAX= 0.0179402 R.M.S.= 0.0082456 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000037152 PREDICTED ENERGY CHANGE WAS -0.0000036147 RATIO= 1.028 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.030573 RADIUS OF STEP TAKEN= 0.03057 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 33 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0468987286 0.0155322497 -0.2664635789 C 6.0 -1.3607934506 0.0169882346 -0.2503610416 H 1.0 -1.6538079557 -0.6596949653 0.5594832279 H 1.0 -2.0335030261 0.8668783201 -0.2955731046 H 1.0 0.3999925883 0.6549649352 0.5532407891 H 1.0 0.6401221156 -0.8946747744 -0.3010502920 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4077850 * 2.0076163 * 2.2480456 * 1.0979366 * 2 C 1.4077850 * 0.0000000 1.0952650 * 1.0848481 * 2.0379297 * 3 H 2.0076163 * 1.0952650 * 0.0000000 1.7904512 * 2.4385377 * 4 H 2.2480456 * 1.0848481 * 1.7904512 * 0.0000000 2.5859801 * 5 H 1.0979366 * 2.0379297 * 2.4385377 * 2.5859801 * 0.0000000 6 H 1.0870083 * 2.1994004 * 2.4612697 * 3.2017762 1.7857376 * 6 H 1 C 1.0870083 * 2 C 2.1994004 * 3 H 2.4612697 * 4 H 3.2017762 5 H 1.7857376 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 592.7 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 606.8 SECONDS, CPU UTILIZATION IS 97.67% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262339 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 592.7 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 606.8 SECONDS, CPU UTILIZATION IS 97.67% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4107822567 -78.4107822567 0.001550513 0.002488764 2 1 0 -78.4108051188 -0.0000228621 0.000559768 0.000628095 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4107994974 0.0000056214 0.000586682 0.000718083 4 3 0 -78.4108004687 -0.0000009713 0.000271194 0.000256187 5 4 0 -78.4108005997 -0.0000001310 0.000110383 0.000102646 6 5 0 -78.4108006326 -0.0000000330 0.000034562 0.000031187 7 6 0 -78.4108006363 -0.0000000037 0.000008022 0.000010007 8 7 0 -78.4108006368 -0.0000000005 0.000002146 0.000002061 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.4 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4108006368 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3407680280 TOTAL ELECTRON NUMBER = 15.9999730374 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.40 TOTAL CPU TIME = 596.1 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 610.2 SECONDS, CPU UTILIZATION IS 97.68% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28913 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 305978 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589010 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.561388 EV STATE NUMBER 2 ENERGY = 7.687423 EV STATE NUMBER 3 ENERGY = 7.906902 EV MAX ERROR = 6.071E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.959188 EV STATE NUMBER 2 ENERGY = 7.489355 EV STATE NUMBER 3 ENERGY = 7.797728 EV MAX ERROR = 1.681E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.940993 EV STATE NUMBER 2 ENERGY = 7.483937 EV STATE NUMBER 3 ENERGY = 7.791450 EV MAX ERROR = 5.645E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.940570 EV STATE NUMBER 2 ENERGY = 7.483512 EV STATE NUMBER 3 ENERGY = 7.788716 EV MAX ERROR = 3.163E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.940565 EV STATE NUMBER 2 ENERGY = 7.483429 EV STATE NUMBER 3 ENERGY = 7.787857 EV MAX ERROR = 3.580E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.940565 EV STATE NUMBER 2 ENERGY = 7.483419 EV STATE NUMBER 3 ENERGY = 7.787762 EV MAX ERROR = 1.986E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.940565 EV STATE NUMBER 2 ENERGY = 7.483419 EV STATE NUMBER 3 ENERGY = 7.787758 EV MAX ERROR = 1.130E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0028421 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.940565 EV OSCILLATOR STRENGTH = 0.039755 LAMBDA DIAGNOSTIC = 0.845 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038809 0.014277 6 9 -0.056831 0.003125 7 9 -0.164207 -0.033044 8 9 -1.009409 0.240672 8 11 0.048403 0.008042 7 12 -0.037096 -0.019270 6 14 0.055803 0.039230 8 14 0.035086 -0.005569 6 19 -0.032988 -0.027134 STATE # 2 ENERGY = 7.483419 EV OSCILLATOR STRENGTH = 0.000444 LAMBDA DIAGNOSTIC = 0.601 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058277 0.000145 6 9 0.981276 -0.021078 7 9 -0.130861 -0.005448 8 9 -0.044329 0.007295 8 10 0.042155 -0.000167 8 11 -0.077532 -0.004298 6 12 0.049056 0.001911 8 14 -0.030263 0.019213 6 18 -0.055822 0.002929 STATE # 3 ENERGY = 7.787758 EV OSCILLATOR STRENGTH = 0.002594 LAMBDA DIAGNOSTIC = 0.555 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.043746 -0.000755 6 9 0.067895 -0.004366 7 9 0.156657 -0.007508 8 10 -0.973521 0.015565 8 11 0.084270 -0.000992 8 12 0.093702 0.000042 8 13 0.039513 -0.002172 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4108006368 0.000 1 A -78.3027368575 2.941 -0.7370 -0.0911 0.0204 0.0398 2 A -78.1357900385 7.483 -0.0202 -0.0446 0.0053 0.0004 3 A -78.1246057681 7.788 -0.0270 -0.0927 -0.0653 0.0026 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.543 -0.0387 0.0215 0.1207 0.1286 0.0018 1 -> 3 4.847 -0.4163 -0.3040 0.1410 0.5344 0.0339 2 -> 3 0.304 -0.0936 0.0524 -0.0603 0.1231 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3027368575 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.48 TOTAL CPU TIME = 601.6 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 615.7 SECONDS, CPU UTILIZATION IS 97.70% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.981E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.580E-04 ITER# 2 ERROR = 4.026E-05 ITER# 3 ERROR = 5.290E-06 ITER# 4 ERROR = 6.069E-07 ITER# 5 ERROR = 2.312E-08 ITER# 6 ERROR = 3.214E-10 ITER# 7 ERROR = 1.194E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 399990 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.07 TOTAL CPU TIME = 604.6 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 618.8 SECONDS, CPU UTILIZATION IS 97.71% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 604.6 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 618.8 SECONDS, CPU UTILIZATION IS 97.71% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089495 WORDS. STEP CPU TIME = 5.32 TOTAL CPU TIME = 610.0 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 625.5 SECONDS, CPU UTILIZATION IS 97.51% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 610.1 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 625.6 SECONDS, CPU UTILIZATION IS 97.51% NSERCH= 33 ENERGY= -78.3027369 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0027911 -0.0017693 -0.0078294 2 C 6.0 -0.0009067 0.0026036 -0.0079330 3 H 1.0 0.0095361 -0.0049666 -0.0108300 4 H 1.0 0.0013983 0.0043927 0.0171412 5 H 1.0 -0.0078446 0.0051100 -0.0084570 6 H 1.0 -0.0049742 -0.0053704 0.0179082 MAXIMUM GRADIENT = 0.0179082 RMS GRADIENT = 0.0082468 NSERCH: 33 E= -78.3027368575 GRAD. MAX= 0.0179082 R.M.S.= 0.0082468 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000075363 PREDICTED ENERGY CHANGE WAS -0.0000074642 RATIO= 1.010 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.038933 RADIUS OF STEP TAKEN= 0.03893 CURRENT TRUST RADIUS= 0.06115 BEGINNING GEOMETRY SEARCH POINT NSERCH= 34 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0468083520 0.0160422129 -0.2622131298 C 6.0 -1.3603556791 0.0174751337 -0.2452093875 H 1.0 -1.6632078167 -0.6677762889 0.5537698722 H 1.0 -2.0328696048 0.8670813807 -0.2952029430 H 1.0 0.4101496806 0.6622718979 0.5477276087 H 1.0 0.6383840680 -0.8951003363 -0.2995960207 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4072675 * 2.0143464 * 2.2473132 * 1.0980135 * 2 C 1.4072675 * 0.0000000 1.0952884 * 1.0847143 * 2.0443095 * 3 H 2.0143464 * 1.0952884 * 0.0000000 1.7925381 * 2.4633059 * 4 H 2.2473132 * 1.0847143 * 1.7925381 * 0.0000000 2.5924548 * 5 H 1.0980135 * 2.0443095 * 2.4633059 * 2.5924548 * 0.0000000 6 H 1.0869867 * 2.1978882 * 2.4652048 * 3.2001406 1.7875840 * 6 H 1 C 1.0869867 * 2 C 2.1978882 * 3 H 2.4652048 * 4 H 3.2001406 5 H 1.7875840 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 610.1 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 625.6 SECONDS, CPU UTILIZATION IS 97.51% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262348 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 610.1 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 625.6 SECONDS, CPU UTILIZATION IS 97.51% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4141932076 -78.4141932076 0.002138231 0.003470594 2 1 0 -78.4142316769 -0.0000384693 0.000669553 0.000687660 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4142556753 -0.0000239984 0.000517283 0.000608907 4 3 0 -78.4142566879 -0.0000010125 0.000302783 0.000242194 5 4 0 -78.4142568239 -0.0000001360 0.000130339 0.000120112 6 5 0 -78.4142568651 -0.0000000412 0.000041180 0.000042837 7 6 0 -78.4142568728 -0.0000000077 0.000006452 0.000005575 8 7 0 -78.4142568730 -0.0000000002 0.000002805 0.000001251 9 8 0 -78.4142568730 -0.0000000000 0.000000434 0.000000238 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4142568730 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3409355125 TOTAL ELECTRON NUMBER = 15.9999732450 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.95 TOTAL CPU TIME = 614.0 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 629.6 SECONDS, CPU UTILIZATION IS 97.53% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28930 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306131 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589163 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.663363 EV STATE NUMBER 2 ENERGY = 7.731621 EV STATE NUMBER 3 ENERGY = 7.961369 EV MAX ERROR = 6.181E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.053240 EV STATE NUMBER 2 ENERGY = 7.532998 EV STATE NUMBER 3 ENERGY = 7.851868 EV MAX ERROR = 1.699E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.034717 EV STATE NUMBER 2 ENERGY = 7.527523 EV STATE NUMBER 3 ENERGY = 7.845162 EV MAX ERROR = 6.548E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.034292 EV STATE NUMBER 2 ENERGY = 7.527131 EV STATE NUMBER 3 ENERGY = 7.841604 EV MAX ERROR = 4.413E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.034287 EV STATE NUMBER 2 ENERGY = 7.527061 EV STATE NUMBER 3 ENERGY = 7.840380 EV MAX ERROR = 5.180E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.034287 EV STATE NUMBER 2 ENERGY = 7.527052 EV STATE NUMBER 3 ENERGY = 7.840230 EV MAX ERROR = 3.497E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.034287 EV STATE NUMBER 2 ENERGY = 7.527052 EV STATE NUMBER 3 ENERGY = 7.840224 EV MAX ERROR = 1.171E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0027668 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.034287 EV OSCILLATOR STRENGTH = 0.041556 LAMBDA DIAGNOSTIC = 0.846 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038712 0.014309 6 9 -0.057645 0.002566 7 9 -0.164721 -0.032922 8 9 -1.007617 0.234007 4 10 0.030365 0.022007 8 11 0.048629 0.007817 7 12 -0.037454 -0.018927 6 14 0.056535 0.039487 8 14 0.034482 -0.005459 6 19 -0.033563 -0.027446 STATE # 2 ENERGY = 7.527052 EV OSCILLATOR STRENGTH = 0.000345 LAMBDA DIAGNOSTIC = 0.604 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058437 -0.000069 6 9 -0.977762 0.020733 7 9 0.151964 0.004468 8 9 0.041492 -0.006177 8 10 -0.044483 0.000196 8 11 0.082548 0.004244 6 12 -0.049613 -0.002041 6 18 0.055679 -0.003012 STATE # 3 ENERGY = 7.840224 EV OSCILLATOR STRENGTH = 0.003290 LAMBDA DIAGNOSTIC = 0.556 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.043794 -0.000667 6 9 0.080987 -0.005074 7 9 0.193762 -0.009159 8 9 -0.030813 0.011621 8 10 -0.962277 0.015178 8 11 0.098292 -0.001042 8 12 0.113186 0.000163 8 13 0.037640 -0.002070 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4142568730 0.000 1 A -78.3027488815 3.034 -0.7421 -0.0881 0.0217 0.0416 2 A -78.1376427977 7.527 0.0114 0.0414 -0.0049 0.0003 3 A -78.1261339270 7.840 -0.0461 -0.1048 -0.0634 0.0033 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.493 0.0377 -0.0228 -0.1147 0.1228 0.0017 1 -> 3 4.806 -0.4072 -0.3030 0.1656 0.5339 0.0336 2 -> 3 0.313 0.0930 -0.0609 0.0638 0.1281 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3027488815 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.45 TOTAL CPU TIME = 619.5 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 635.0 SECONDS, CPU UTILIZATION IS 97.55% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.975E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.684E-04 ITER# 2 ERROR = 4.844E-05 ITER# 3 ERROR = 5.338E-06 ITER# 4 ERROR = 6.129E-07 ITER# 5 ERROR = 2.244E-08 ITER# 6 ERROR = 3.341E-10 ITER# 7 ERROR = 1.109E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400160 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.08 TOTAL CPU TIME = 622.6 ( 10.4 MIN) TOTAL WALL CLOCK TIME= 638.1 SECONDS, CPU UTILIZATION IS 97.56% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 622.6 ( 10.4 MIN) TOTAL WALL CLOCK TIME= 638.1 SECONDS, CPU UTILIZATION IS 97.56% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089836 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 627.8 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 643.4 SECONDS, CPU UTILIZATION IS 97.58% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 627.9 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 643.5 SECONDS, CPU UTILIZATION IS 97.58% NSERCH= 34 ENERGY= -78.3027489 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0028297 -0.0017631 -0.0076779 2 C 6.0 -0.0009361 0.0026355 -0.0077620 3 H 1.0 0.0092573 -0.0051631 -0.0110171 4 H 1.0 0.0014352 0.0044202 0.0171444 5 H 1.0 -0.0075219 0.0052930 -0.0086378 6 H 1.0 -0.0050642 -0.0054226 0.0179504 MAXIMUM GRADIENT = 0.0179504 RMS GRADIENT = 0.0082458 NSERCH: 34 E= -78.3027488815 GRAD. MAX= 0.0179504 R.M.S.= 0.0082458 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000120240 PREDICTED ENERGY CHANGE WAS -0.0000119756 RATIO= 1.004 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.004669 RADIUS OF STEP TAKEN= 0.00467 CURRENT TRUST RADIUS= 0.07787 BEGINNING GEOMETRY SEARCH POINT NSERCH= 35 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0468794743 0.0160661074 -0.2628849522 C 6.0 -1.3603383929 0.0174849130 -0.2456733912 H 1.0 -1.6621520018 -0.6668365955 0.5544447735 H 1.0 -2.0329703402 0.8670102726 -0.2952899989 H 1.0 0.4089119558 0.6612992044 0.5483789497 H 1.0 0.6385783048 -0.8950299020 -0.2996993808 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4073238 * 2.0137459 * 2.2474277 * 1.0979719 * 2 C 1.4073238 * 0.0000000 1.0952518 * 1.0847068 * 2.0433460 * 3 H 2.0137459 * 1.0952518 * 0.0000000 1.7922728 * 2.4603429 * 4 H 2.2474277 * 1.0847068 * 1.7922728 * 0.0000000 2.5916951 * 5 H 1.0979719 * 2.0433460 * 2.4603429 * 2.5916951 * 0.0000000 6 H 1.0869953 * 2.1980150 * 2.4647504 * 3.2003089 1.7872168 * 6 H 1 C 1.0869953 * 2 C 2.1980150 * 3 H 2.4647504 * 4 H 3.2003089 5 H 1.7872168 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 627.9 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 643.5 SECONDS, CPU UTILIZATION IS 97.58% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262350 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 627.9 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 643.5 SECONDS, CPU UTILIZATION IS 97.58% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4138221781 -78.4138221781 0.000434019 0.000679370 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -78.4138424678 -0.0000202896 0.000500845 0.000654026 3 2 0 -78.4138432373 -0.0000007695 0.000047396 0.000087109 4 3 0 -78.4138432535 -0.0000000163 0.000035438 0.000037494 5 4 0 -78.4138432557 -0.0000000022 0.000017164 0.000014193 6 5 0 -78.4138432565 -0.0000000007 0.000005375 0.000004739 7 6 0 -78.4138432566 -0.0000000001 0.000000812 0.000001042 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.3 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4138432566 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3409330244 TOTAL ELECTRON NUMBER = 15.9999729256 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.36 TOTAL CPU TIME = 631.3 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 646.9 SECONDS, CPU UTILIZATION IS 97.59% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28941 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306230 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589262 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.651098 EV STATE NUMBER 2 ENERGY = 7.726282 EV STATE NUMBER 3 ENERGY = 7.955113 EV MAX ERROR = 6.168E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.041939 EV STATE NUMBER 2 ENERGY = 7.527747 EV STATE NUMBER 3 ENERGY = 7.845624 EV MAX ERROR = 1.697E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.023457 EV STATE NUMBER 2 ENERGY = 7.522284 EV STATE NUMBER 3 ENERGY = 7.838969 EV MAX ERROR = 6.440E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.023032 EV STATE NUMBER 2 ENERGY = 7.521891 EV STATE NUMBER 3 ENERGY = 7.835519 EV MAX ERROR = 4.247E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.023026 EV STATE NUMBER 2 ENERGY = 7.521820 EV STATE NUMBER 3 ENERGY = 7.834346 EV MAX ERROR = 4.945E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.023026 EV STATE NUMBER 2 ENERGY = 7.521811 EV STATE NUMBER 3 ENERGY = 7.834204 EV MAX ERROR = 3.270E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.023026 EV STATE NUMBER 2 ENERGY = 7.521811 EV STATE NUMBER 3 ENERGY = 7.834198 EV MAX ERROR = 1.096E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0027760 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.023026 EV OSCILLATOR STRENGTH = 0.041339 LAMBDA DIAGNOSTIC = 0.846 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038723 0.014306 6 9 -0.057605 0.002619 7 9 -0.164641 -0.032941 8 9 -1.007827 0.234792 4 10 0.030297 0.021989 8 11 0.048599 0.007844 7 12 0.037405 0.018964 6 14 0.056454 0.039466 8 14 0.034553 -0.005472 6 19 -0.033494 -0.027411 STATE # 2 ENERGY = 7.521811 EV OSCILLATOR STRENGTH = 0.000353 LAMBDA DIAGNOSTIC = 0.603 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058417 -0.000077 6 9 -0.978087 0.020772 7 9 0.150157 0.004558 8 9 0.041767 -0.006282 8 10 -0.044423 0.000197 8 11 0.082026 0.004251 6 12 0.049545 0.002029 6 18 0.055689 -0.003006 STATE # 3 ENERGY = 7.834198 EV OSCILLATOR STRENGTH = 0.003202 LAMBDA DIAGNOSTIC = 0.556 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.043804 -0.000675 6 9 0.079775 -0.005003 7 9 0.189652 -0.008971 8 9 -0.030101 0.011354 8 10 -0.963633 0.015222 8 11 0.097050 -0.001046 8 12 -0.110642 -0.000149 8 13 0.037844 -0.002076 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4138432566 0.000 1 A -78.3027490909 3.023 -0.7415 -0.0885 0.0219 0.0413 2 A -78.1374217896 7.522 0.0122 0.0417 -0.0048 0.0004 3 A -78.1259417484 7.834 -0.0437 -0.1035 -0.0636 0.0032 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.499 0.0376 -0.0229 -0.1152 0.1233 0.0017 1 -> 3 4.811 -0.4081 -0.3031 0.1629 0.5338 0.0336 2 -> 3 0.312 0.0930 -0.0601 0.0637 0.1278 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3027490909 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.48 TOTAL CPU TIME = 636.8 ( 10.6 MIN) TOTAL WALL CLOCK TIME= 652.3 SECONDS, CPU UTILIZATION IS 97.61% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.978E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.709E-04 ITER# 2 ERROR = 5.196E-05 ITER# 3 ERROR = 5.384E-06 ITER# 4 ERROR = 6.126E-07 ITER# 5 ERROR = 2.252E-08 ITER# 6 ERROR = 3.326E-10 ITER# 7 ERROR = 1.103E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400270 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.08 TOTAL CPU TIME = 639.8 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 655.4 SECONDS, CPU UTILIZATION IS 97.62% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 639.8 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 655.4 SECONDS, CPU UTILIZATION IS 97.62% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089748 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 645.1 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 660.7 SECONDS, CPU UTILIZATION IS 97.63% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 645.2 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 660.8 SECONDS, CPU UTILIZATION IS 97.63% NSERCH= 35 ENERGY= -78.3027491 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0028399 -0.0017489 -0.0076952 2 C 6.0 -0.0009310 0.0026294 -0.0077650 3 H 1.0 0.0092862 -0.0051275 -0.0110071 4 H 1.0 0.0014326 0.0044055 0.0171469 5 H 1.0 -0.0075697 0.0052515 -0.0086318 6 H 1.0 -0.0050580 -0.0054100 0.0179522 MAXIMUM GRADIENT = 0.0179522 RMS GRADIENT = 0.0082465 NSERCH: 35 E= -78.3027490909 GRAD. MAX= 0.0179522 R.M.S.= 0.0082465 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000002094 PREDICTED ENERGY CHANGE WAS -0.0000002094 RATIO= 1.000 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.091678 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01359787 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 36 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0462042772 0.0159788700 -0.2558223824 C 6.0 -1.3602304579 0.0172186897 -0.2401710972 H 1.0 -1.6744118589 -0.6764290992 0.5474634107 H 1.0 -2.0317940195 0.8673506601 -0.2946631599 H 1.0 0.4222208315 0.6711951181 0.5414498343 H 1.0 0.6369202276 -0.8953202386 -0.2989806055 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4065224 * 2.0211919 * 2.2459785 * 1.0983350 * 2 C 1.4065224 * 0.0000000 1.0955480 * 1.0847541 * 2.0532289 * 3 H 2.0211919 * 1.0955480 * 0.0000000 1.7944791 * 2.4923876 * 4 H 2.2459785 * 1.0847541 * 1.7944791 * 0.0000000 2.5999521 * 5 H 1.0983350 * 2.0532289 * 2.4923876 * 2.5999521 * 0.0000000 6 H 1.0868643 * 2.1965420 * 2.4711610 * 3.1982906 1.7906394 * 6 H 1 C 1.0868643 * 2 C 2.1965420 * 3 H 2.4711610 * 4 H 3.1982906 5 H 1.7906394 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 645.2 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 660.8 SECONDS, CPU UTILIZATION IS 97.63% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262288 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 645.2 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 660.8 SECONDS, CPU UTILIZATION IS 97.63% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4180764266 -78.4180764266 0.002797686 0.004468393 2 1 0 -78.4181403435 -0.0000639169 0.000825146 0.000897425 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4181946898 -0.0000543463 0.000657675 0.000649083 4 3 0 -78.4181958843 -0.0000011945 0.000357636 0.000307575 5 4 0 -78.4181961281 -0.0000002438 0.000163684 0.000116574 6 5 0 -78.4181961753 -0.0000000472 0.000048240 0.000062193 7 6 0 -78.4181961906 -0.0000000153 0.000012894 0.000010403 8 7 0 -78.4181961915 -0.0000000009 0.000006464 0.000006185 9 8 0 -78.4181961917 -0.0000000002 0.000001267 0.000001417 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4181961917 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3410574801 TOTAL ELECTRON NUMBER = 15.9999765931 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.07 TOTAL CPU TIME = 649.3 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 664.9 SECONDS, CPU UTILIZATION IS 97.65% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28945 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306266 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589298 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.778181 EV STATE NUMBER 2 ENERGY = 7.784163 EV STATE NUMBER 3 ENERGY = 8.022161 EV MAX ERROR = 6.305E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.159309 EV STATE NUMBER 2 ENERGY = 7.584567 EV STATE NUMBER 3 ENERGY = 7.912551 EV MAX ERROR = 1.716E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.140430 EV STATE NUMBER 2 ENERGY = 7.578960 EV STATE NUMBER 3 ENERGY = 7.905329 EV MAX ERROR = 7.765E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.140005 EV STATE NUMBER 2 ENERGY = 7.578583 EV STATE NUMBER 3 ENERGY = 7.900498 EV MAX ERROR = 6.510E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.139999 EV STATE NUMBER 2 ENERGY = 7.578520 EV STATE NUMBER 3 ENERGY = 7.898631 EV MAX ERROR = 8.137E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.139999 EV STATE NUMBER 2 ENERGY = 7.578511 EV STATE NUMBER 3 ENERGY = 7.898373 EV MAX ERROR = 6.763E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.139999 EV STATE NUMBER 2 ENERGY = 7.578511 EV STATE NUMBER 3 ENERGY = 7.898362 EV MAX ERROR = 2.216E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0026502 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.139999 EV OSCILLATOR STRENGTH = 0.043546 LAMBDA DIAGNOSTIC = 0.846 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038545 0.014321 6 9 -0.058234 0.001982 7 9 -0.165106 -0.032731 8 9 -1.005782 0.226875 4 10 0.031007 0.022172 8 11 0.048855 0.007524 7 12 -0.037852 -0.018505 6 14 -0.057271 -0.039698 8 14 -0.033710 0.005352 6 19 -0.034232 -0.027804 STATE # 2 ENERGY = 7.578511 EV OSCILLATOR STRENGTH = 0.000265 LAMBDA DIAGNOSTIC = 0.606 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058611 0.000023 6 9 -0.972937 0.020297 7 9 0.176891 0.003301 8 9 0.037770 -0.004772 8 10 -0.045952 0.000209 8 11 0.088891 0.004170 6 12 -0.050265 -0.002189 6 18 -0.055433 0.003115 STATE # 3 ENERGY = 7.898362 EV OSCILLATOR STRENGTH = 0.004517 LAMBDA DIAGNOSTIC = 0.558 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.043475 -0.000571 6 9 0.098357 -0.005971 7 9 0.241245 -0.011301 8 9 -0.039071 0.014697 8 10 -0.944257 0.014676 8 11 0.112525 -0.001029 8 12 0.141194 0.000350 8 13 0.035439 -0.002004 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4181961917 0.000 1 A -78.3028033397 3.140 -0.7473 -0.0846 0.0208 0.0435 2 A -78.1396910173 7.579 -0.0001 0.0375 -0.0048 0.0003 3 A -78.1279367308 7.898 -0.0738 -0.1191 -0.0610 0.0045 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.439 0.0372 -0.0228 -0.1071 0.1157 0.0015 1 -> 3 4.758 -0.3959 -0.3011 0.1961 0.5347 0.0333 2 -> 3 0.320 0.0922 -0.0713 0.0661 0.1340 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3028033397 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.50 TOTAL CPU TIME = 654.7 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 670.4 SECONDS, CPU UTILIZATION IS 97.66% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.948E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.592E-04 ITER# 2 ERROR = 2.771E-05 ITER# 3 ERROR = 4.617E-06 ITER# 4 ERROR = 6.102E-07 ITER# 5 ERROR = 2.187E-08 ITER# 6 ERROR = 3.836E-10 ITER# 7 ERROR = 2.023E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400310 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.07 TOTAL CPU TIME = 657.8 ( 11.0 MIN) TOTAL WALL CLOCK TIME= 673.5 SECONDS, CPU UTILIZATION IS 97.67% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 657.8 ( 11.0 MIN) TOTAL WALL CLOCK TIME= 673.5 SECONDS, CPU UTILIZATION IS 97.67% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089836 WORDS. STEP CPU TIME = 5.24 TOTAL CPU TIME = 663.1 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 678.7 SECONDS, CPU UTILIZATION IS 97.69% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 663.2 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 678.8 SECONDS, CPU UTILIZATION IS 97.69% NSERCH= 36 ENERGY= -78.3028033 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0026847 -0.0018728 -0.0075198 2 C 6.0 -0.0008647 0.0026517 -0.0077373 3 H 1.0 0.0089169 -0.0054494 -0.0111615 4 H 1.0 0.0014679 0.0045203 0.0171964 5 H 1.0 -0.0070656 0.0056539 -0.0087592 6 H 1.0 -0.0051393 -0.0055037 0.0179814 MAXIMUM GRADIENT = 0.0179814 RMS GRADIENT = 0.0082517 NSERCH: 36 E= -78.3028033397 GRAD. MAX= 0.0179814 R.M.S.= 0.0082517 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000542488 PREDICTED ENERGY CHANGE WAS -0.0000544395 RATIO= 0.996 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.076703 RADIUS OF STEP TAKEN= 0.07670 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 37 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0470192967 0.0164273577 -0.2660925073 C 6.0 -1.3603246225 0.0176938236 -0.2481276960 H 1.0 -1.6556628155 -0.6616391453 0.5589057631 H 1.0 -2.0340163386 0.8665307261 -0.2970390103 H 1.0 0.4026016784 0.6557314336 0.5528570316 H 1.0 0.6392918014 -0.8947501957 -0.3012275812 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4074591 * 2.0098564 * 2.2481865 * 1.0981015 * 2 C 1.4074591 * 0.0000000 1.0954547 * 1.0847935 * 2.0387687 * 3 H 2.0098564 * 1.0954547 * 0.0000000 1.7919531 * 2.4437583 * 4 H 2.2481865 * 1.0847935 * 1.7919531 * 0.0000000 2.5891827 * 5 H 1.0981015 * 2.0387687 * 2.4437583 * 2.5891827 * 0.0000000 6 H 1.0873204 * 2.1985994 * 2.4619072 * 3.2013598 1.7859104 * 6 H 1 C 1.0873204 * 2 C 2.1985994 * 3 H 2.4619072 * 4 H 3.2013598 5 H 1.7859104 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 663.2 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 678.8 SECONDS, CPU UTILIZATION IS 97.69% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262326 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 663.2 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 678.9 SECONDS, CPU UTILIZATION IS 97.69% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4112608935 -78.4112608935 0.004096048 0.006453816 2 1 0 -78.4114030536 -0.0001421601 0.001357994 0.001484100 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4114116942 -0.0000086406 0.000966875 0.000861068 4 3 0 -78.4114135693 -0.0000018751 0.000511368 0.000587682 5 4 0 -78.4114143993 -0.0000008300 0.000154803 0.000098421 6 5 0 -78.4114144301 -0.0000000308 0.000061816 0.000081405 7 6 0 -78.4114144531 -0.0000000230 0.000014968 0.000008066 8 7 0 -78.4114144540 -0.0000000009 0.000005539 0.000006040 9 8 0 -78.4114144541 -0.0000000002 0.000001490 0.000001779 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4114144541 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3407458461 TOTAL ELECTRON NUMBER = 15.9999730958 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.02 TOTAL CPU TIME = 667.2 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 684.1 SECONDS, CPU UTILIZATION IS 97.53% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28912 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 305969 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589001 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.576168 EV STATE NUMBER 2 ENERGY = 7.694893 EV STATE NUMBER 3 ENERGY = 7.914413 EV MAX ERROR = 6.092E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.972776 EV STATE NUMBER 2 ENERGY = 7.496648 EV STATE NUMBER 3 ENERGY = 7.804853 EV MAX ERROR = 1.682E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.954555 EV STATE NUMBER 2 ENERGY = 7.491206 EV STATE NUMBER 3 ENERGY = 7.798436 EV MAX ERROR = 5.873E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.954131 EV STATE NUMBER 2 ENERGY = 7.490789 EV STATE NUMBER 3 ENERGY = 7.795512 EV MAX ERROR = 3.352E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.954125 EV STATE NUMBER 2 ENERGY = 7.490709 EV STATE NUMBER 3 ENERGY = 7.794610 EV MAX ERROR = 3.636E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.954125 EV STATE NUMBER 2 ENERGY = 7.490700 EV STATE NUMBER 3 ENERGY = 7.794511 EV MAX ERROR = 2.127E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.954125 EV STATE NUMBER 2 ENERGY = 7.490700 EV STATE NUMBER 3 ENERGY = 7.794507 EV MAX ERROR = 1.103E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0027940 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.954125 EV OSCILLATOR STRENGTH = 0.039953 LAMBDA DIAGNOSTIC = 0.845 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038720 0.014261 6 9 -0.056933 0.003000 7 9 -0.163856 -0.033032 8 9 -1.009205 0.239629 8 11 0.048495 0.007963 7 12 0.037175 0.019207 6 14 0.055882 0.039267 8 14 0.034849 -0.005544 6 19 -0.033063 -0.027172 STATE # 2 ENERGY = 7.490700 EV OSCILLATOR STRENGTH = 0.000418 LAMBDA DIAGNOSTIC = 0.602 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058315 0.000134 6 9 0.980271 -0.021026 7 9 -0.136683 -0.005198 8 9 -0.043494 0.006975 8 10 0.044496 -0.000197 8 11 -0.079031 -0.004263 6 12 -0.049207 -0.001961 8 14 -0.030238 0.019141 6 18 -0.055744 0.002963 STATE # 3 ENERGY = 7.794507 EV OSCILLATOR STRENGTH = 0.002766 LAMBDA DIAGNOSTIC = 0.556 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.043824 -0.000710 6 9 0.072913 -0.004599 7 9 0.166094 -0.007881 8 10 -0.970827 0.015483 8 11 0.088469 -0.001050 8 12 -0.097415 -0.000070 8 13 0.038995 -0.002120 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4114144541 0.000 1 A -78.3028523462 2.954 -0.7371 -0.0908 0.0225 0.0400 2 A -78.1361362892 7.491 -0.0178 -0.0440 0.0051 0.0004 3 A -78.1249715720 7.795 -0.0295 -0.0964 -0.0657 0.0028 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.537 -0.0390 0.0232 0.1196 0.1280 0.0018 1 -> 3 4.840 -0.4135 -0.3042 0.1478 0.5342 0.0338 2 -> 3 0.304 -0.0936 0.0554 -0.0638 0.1261 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3028523462 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.52 TOTAL CPU TIME = 672.7 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 690.3 SECONDS, CPU UTILIZATION IS 97.45% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.959E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.805E-04 ITER# 2 ERROR = 6.480E-05 ITER# 3 ERROR = 5.524E-06 ITER# 4 ERROR = 6.099E-07 ITER# 5 ERROR = 2.308E-08 ITER# 6 ERROR = 3.374E-10 ITER# 7 ERROR = 1.450E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 399980 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.03 TOTAL CPU TIME = 675.7 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 693.3 SECONDS, CPU UTILIZATION IS 97.46% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 675.8 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 693.3 SECONDS, CPU UTILIZATION IS 97.46% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089352 WORDS. STEP CPU TIME = 5.21 TOTAL CPU TIME = 681.0 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 698.6 SECONDS, CPU UTILIZATION IS 97.48% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 681.1 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 698.7 SECONDS, CPU UTILIZATION IS 97.48% NSERCH= 37 ENERGY= -78.3028523 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0026975 -0.0016504 -0.0078874 2 C 6.0 -0.0008412 0.0026923 -0.0079642 3 H 1.0 0.0094840 -0.0051525 -0.0107648 4 H 1.0 0.0013754 0.0044556 0.0171007 5 H 1.0 -0.0077667 0.0051806 -0.0084228 6 H 1.0 -0.0049489 -0.0055255 0.0179386 MAXIMUM GRADIENT = 0.0179386 RMS GRADIENT = 0.0082498 NSERCH: 37 E= -78.3028523462 GRAD. MAX= 0.0179386 R.M.S.= 0.0082498 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000490065 PREDICTED ENERGY CHANGE WAS -0.0000490632 RATIO= 0.999 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.025874 RADIUS OF STEP TAKEN= 0.02587 CURRENT TRUST RADIUS= 0.15341 BEGINNING GEOMETRY SEARCH POINT NSERCH= 38 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0468567354 0.0162851313 -0.2626974417 C 6.0 -1.3602410679 0.0175096455 -0.2451998902 H 1.0 -1.6622500110 -0.6664789676 0.5550218845 H 1.0 -2.0331793160 0.8666960423 -0.2962514864 H 1.0 0.4090873319 0.6607805092 0.5489154940 H 1.0 0.6386353275 -0.8947983608 -0.3005125603 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4072071 * 2.0139209 * 2.2474151 * 1.0978619 * 2 C 1.4072071 * 0.0000000 1.0951734 * 1.0846980 * 2.0432669 * 3 H 2.0139209 * 1.0951734 * 0.0000000 1.7924510 * 2.4601003 * 4 H 2.2474151 * 1.0846980 * 1.7924510 * 0.0000000 2.5925614 * 5 H 1.0978619 * 2.0432669 * 2.4601003 * 2.5925614 * 0.0000000 6 H 1.0870626 * 2.1979245 * 2.4653889 * 3.2002303 1.7871894 * 6 H 1 C 1.0870626 * 2 C 2.1979245 * 3 H 2.4653889 * 4 H 3.2002303 5 H 1.7871894 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 681.1 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 698.7 SECONDS, CPU UTILIZATION IS 97.48% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262328 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 681.1 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 698.7 SECONDS, CPU UTILIZATION IS 97.48% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4136820339 -78.4136820339 0.001392259 0.002384652 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -78.4137204294 -0.0000383955 0.000702827 0.000828246 3 2 0 -78.4137218963 -0.0000014669 0.000343745 0.000344135 4 3 0 -78.4137221943 -0.0000002980 0.000099377 0.000116827 5 4 0 -78.4137222382 -0.0000000439 0.000035611 0.000025193 6 5 0 -78.4137222400 -0.0000000018 0.000012219 0.000018937 7 6 0 -78.4137222415 -0.0000000015 0.000004247 0.000002908 8 7 0 -78.4137222416 -0.0000000001 0.000001324 0.000001546 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4137222416 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3409851761 TOTAL ELECTRON NUMBER = 15.9999735611 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.89 TOTAL CPU TIME = 685.0 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 702.6 SECONDS, CPU UTILIZATION IS 97.49% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28926 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306095 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589127 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.644298 EV STATE NUMBER 2 ENERGY = 7.724731 EV STATE NUMBER 3 ENERGY = 7.952947 EV MAX ERROR = 6.165E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.035641 EV STATE NUMBER 2 ENERGY = 7.526035 EV STATE NUMBER 3 ENERGY = 7.843454 EV MAX ERROR = 1.694E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.017197 EV STATE NUMBER 2 ENERGY = 7.520558 EV STATE NUMBER 3 ENERGY = 7.836813 EV MAX ERROR = 6.401E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.016773 EV STATE NUMBER 2 ENERGY = 7.520162 EV STATE NUMBER 3 ENERGY = 7.833398 EV MAX ERROR = 4.173E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.016767 EV STATE NUMBER 2 ENERGY = 7.520091 EV STATE NUMBER 3 ENERGY = 7.832253 EV MAX ERROR = 4.781E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.016767 EV STATE NUMBER 2 ENERGY = 7.520082 EV STATE NUMBER 3 ENERGY = 7.832116 EV MAX ERROR = 3.155E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.016767 EV STATE NUMBER 2 ENERGY = 7.520082 EV STATE NUMBER 3 ENERGY = 7.832110 EV MAX ERROR = 1.094E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0027523 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.016767 EV OSCILLATOR STRENGTH = 0.041184 LAMBDA DIAGNOSTIC = 0.846 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038654 0.014284 6 9 -0.057482 0.002626 7 9 -0.164278 -0.032950 8 9 -1.008005 0.235220 4 10 0.030276 0.021991 8 11 0.048624 0.007825 7 12 0.037375 0.018955 6 14 0.056386 0.039449 8 14 0.034476 -0.005473 6 19 -0.033473 -0.027404 STATE # 2 ENERGY = 7.520082 EV OSCILLATOR STRENGTH = 0.000358 LAMBDA DIAGNOSTIC = 0.604 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058423 -0.000084 6 9 -0.978080 0.020802 7 9 0.150057 0.004572 8 9 0.041717 -0.006282 8 10 -0.044686 0.000200 8 11 0.082124 0.004235 6 12 0.049544 0.002046 6 18 0.055672 -0.003015 STATE # 3 ENERGY = 7.832110 EV OSCILLATOR STRENGTH = 0.003168 LAMBDA DIAGNOSTIC = 0.556 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.043862 0.000668 6 9 -0.079718 0.004984 7 9 -0.187956 0.008867 8 10 0.964197 -0.015231 8 11 -0.096021 0.001051 8 12 0.109659 0.000145 8 13 -0.037854 0.002069 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4137222416 0.000 1 A -78.3028580766 3.017 -0.7408 -0.0888 0.0222 0.0412 2 A -78.1373642968 7.520 0.0122 0.0421 -0.0048 0.0004 3 A -78.1258974762 7.832 0.0422 0.1030 0.0641 0.0032 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.503 0.0378 -0.0231 -0.1158 0.1240 0.0017 1 -> 3 4.815 0.4079 0.3035 -0.1617 0.5335 0.0336 2 -> 3 0.312 -0.0933 0.0601 -0.0640 0.1282 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3028580766 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.41 TOTAL CPU TIME = 690.4 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 708.0 SECONDS, CPU UTILIZATION IS 97.51% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.954E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.739E-04 ITER# 2 ERROR = 5.582E-05 ITER# 3 ERROR = 5.416E-06 ITER# 4 ERROR = 6.122E-07 ITER# 5 ERROR = 2.253E-08 ITER# 6 ERROR = 3.350E-10 ITER# 7 ERROR = 1.157E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400120 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.02 TOTAL CPU TIME = 693.4 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 711.0 SECONDS, CPU UTILIZATION IS 97.52% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 693.4 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 711.0 SECONDS, CPU UTILIZATION IS 97.52% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089517 WORDS. STEP CPU TIME = 5.25 TOTAL CPU TIME = 698.6 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 716.3 SECONDS, CPU UTILIZATION IS 97.54% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 698.7 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 716.4 SECONDS, CPU UTILIZATION IS 97.54% NSERCH= 38 ENERGY= -78.3028581 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0028619 -0.0016739 -0.0076579 2 C 6.0 -0.0009632 0.0026040 -0.0077439 3 H 1.0 0.0093175 -0.0051238 -0.0110279 4 H 1.0 0.0014338 0.0044248 0.0171422 5 H 1.0 -0.0076038 0.0052233 -0.0086678 6 H 1.0 -0.0050463 -0.0054544 0.0179552 MAXIMUM GRADIENT = 0.0179552 RMS GRADIENT = 0.0082507 NSERCH: 38 E= -78.3028580766 GRAD. MAX= 0.0179552 R.M.S.= 0.0082507 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000057304 PREDICTED ENERGY CHANGE WAS -0.0000055864 RATIO= 1.026 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.039224 RADIUS OF STEP TAKEN= 0.03922 CURRENT TRUST RADIUS= 0.05175 BEGINNING GEOMETRY SEARCH POINT NSERCH= 39 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0472589896 0.0165340000 -0.2677371520 C 6.0 -1.3603020920 0.0177232250 -0.2494445941 H 1.0 -1.6525599808 -0.6587474374 0.5608364984 H 1.0 -2.0345030229 0.8661305897 -0.2974675221 H 1.0 0.3992984426 0.6528653082 0.5548223222 H 1.0 0.6397166634 -0.8945116855 -0.3017335524 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4076804 * 2.0079651 * 2.2486510 * 1.0979314 * 2 C 1.4076804 * 0.0000000 1.0952546 * 1.0847341 * 2.0362821 * 3 H 2.0079651 * 1.0952546 * 0.0000000 1.7910386 * 2.4352592 * 4 H 2.2486510 * 1.0847341 * 1.7910386 * 0.0000000 2.5875219 * 5 H 1.0979314 * 2.0362821 * 2.4352592 * 2.5875219 * 0.0000000 6 H 1.0872746 * 2.1988592 * 2.4605170 * 3.2017699 1.7848990 * 6 H 1 C 1.0872746 * 2 C 2.1988592 * 3 H 2.4605170 * 4 H 3.2017699 5 H 1.7848990 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 698.7 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 716.4 SECONDS, CPU UTILIZATION IS 97.54% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262326 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 698.8 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 716.4 SECONDS, CPU UTILIZATION IS 97.54% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4101602361 -78.4101602361 0.002003279 0.003249338 2 1 0 -78.4101975183 -0.0000372822 0.000703533 0.000778625 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4101921907 0.0000053276 0.000628139 0.000737954 4 3 0 -78.4101932791 -0.0000010883 0.000303309 0.000325503 5 4 0 -78.4101935047 -0.0000002256 0.000110067 0.000107361 6 5 0 -78.4101935378 -0.0000000331 0.000027125 0.000028731 7 6 0 -78.4101935403 -0.0000000025 0.000009393 0.000009167 8 7 0 -78.4101935407 -0.0000000004 0.000002066 0.000002147 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.4 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4101935407 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3407673885 TOTAL ELECTRON NUMBER = 15.9999727057 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.46 TOTAL CPU TIME = 702.2 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 719.8 SECONDS, CPU UTILIZATION IS 97.55% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28920 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306041 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589073 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.539472 EV STATE NUMBER 2 ENERGY = 7.679168 EV STATE NUMBER 3 ENERGY = 7.895962 EV MAX ERROR = 6.053E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.938941 EV STATE NUMBER 2 ENERGY = 7.481090 EV STATE NUMBER 3 ENERGY = 7.786466 EV MAX ERROR = 1.675E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.920841 EV STATE NUMBER 2 ENERGY = 7.475671 EV STATE NUMBER 3 ENERGY = 7.780167 EV MAX ERROR = 5.638E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.920418 EV STATE NUMBER 2 ENERGY = 7.475246 EV STATE NUMBER 3 ENERGY = 7.777464 EV MAX ERROR = 3.025E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.920412 EV STATE NUMBER 2 ENERGY = 7.475163 EV STATE NUMBER 3 ENERGY = 7.776659 EV MAX ERROR = 3.195E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.920412 EV STATE NUMBER 2 ENERGY = 7.475154 EV STATE NUMBER 3 ENERGY = 7.776575 EV MAX ERROR = 1.758E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.920412 EV STATE NUMBER 2 ENERGY = 7.475154 EV STATE NUMBER 3 ENERGY = 7.776572 EV MAX ERROR = 1.101E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0028056 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.920412 EV OSCILLATOR STRENGTH = 0.039318 LAMBDA DIAGNOSTIC = 0.845 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.038724 -0.014238 6 9 0.056698 -0.003181 7 9 0.163591 0.033066 8 9 1.009894 -0.242134 8 11 -0.048380 -0.008028 7 12 -0.037018 -0.019307 6 14 -0.055638 -0.039194 8 14 -0.035042 0.005585 6 19 0.032862 0.027064 STATE # 2 ENERGY = 7.475154 EV OSCILLATOR STRENGTH = 0.000453 LAMBDA DIAGNOSTIC = 0.601 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058252 -0.000160 6 9 -0.981253 0.021145 7 9 0.130453 0.005496 8 9 0.044331 -0.007318 8 10 -0.044319 0.000197 8 11 0.077331 0.004286 6 12 0.048991 0.001926 8 14 0.030408 -0.019195 6 18 0.055774 -0.002941 STATE # 3 ENERGY = 7.776572 EV OSCILLATOR STRENGTH = 0.002612 LAMBDA DIAGNOSTIC = 0.555 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.043755 0.000739 6 9 -0.070000 0.004432 7 9 -0.156669 0.007448 8 10 0.973469 -0.015586 8 11 -0.085295 0.001055 8 12 0.091667 0.000043 8 13 0.039535 -0.002141 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4101935407 0.000 1 A -78.3028703835 2.920 0.7352 0.0919 -0.0227 0.0393 2 A -78.1354866847 7.475 0.0204 0.0451 -0.0051 0.0005 3 A -78.1244097841 7.777 0.0244 0.0935 0.0662 0.0026 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.555 -0.0390 0.0233 0.1216 0.1298 0.0019 1 -> 3 4.856 -0.4157 -0.3039 0.1414 0.5340 0.0339 2 -> 3 0.301 -0.0934 0.0531 -0.0636 0.1248 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3028703835 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.49 TOTAL CPU TIME = 707.7 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 725.3 SECONDS, CPU UTILIZATION IS 97.57% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.961E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.876E-04 ITER# 2 ERROR = 7.132E-05 ITER# 3 ERROR = 5.583E-06 ITER# 4 ERROR = 6.088E-07 ITER# 5 ERROR = 2.344E-08 ITER# 6 ERROR = 3.507E-10 ITER# 7 ERROR = 1.930E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400060 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.08 TOTAL CPU TIME = 710.8 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 728.4 SECONDS, CPU UTILIZATION IS 97.58% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 710.8 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 728.4 SECONDS, CPU UTILIZATION IS 97.58% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089561 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 716.0 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 733.7 SECONDS, CPU UTILIZATION IS 97.59% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 716.1 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 733.8 SECONDS, CPU UTILIZATION IS 97.59% NSERCH= 39 ENERGY= -78.3028704 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0028021 -0.0016309 -0.0078969 2 C 6.0 -0.0008953 0.0026653 -0.0079526 3 H 1.0 0.0095871 -0.0050194 -0.0107865 4 H 1.0 0.0013744 0.0043895 0.0171198 5 H 1.0 -0.0079034 0.0050586 -0.0084295 6 H 1.0 -0.0049650 -0.0054631 0.0179458 MAXIMUM GRADIENT = 0.0179458 RMS GRADIENT = 0.0082576 NSERCH: 39 E= -78.3028703835 GRAD. MAX= 0.0179458 R.M.S.= 0.0082576 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000123069 PREDICTED ENERGY CHANGE WAS -0.0000122238 RATIO= 1.007 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.126253 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00956089 TRIM/QA STEP HAS LENGTH = 0.078448 RADIUS OF STEP TAKEN= 0.07845 CURRENT TRUST RADIUS= 0.07845 BEGINNING GEOMETRY SEARCH POINT NSERCH= 40 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0462431465 0.0162376712 -0.2573217037 C 6.0 -1.3600484923 0.0172900521 -0.2403571825 H 1.0 -1.6724248925 -0.6741298610 0.5500652208 H 1.0 -2.0319942878 0.8670158189 -0.2963813692 H 1.0 0.4194364399 0.6684003340 0.5437439643 H 1.0 0.6376970863 -0.8948200152 -0.3004729297 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4063944 * 2.0204704 * 2.2459786 * 1.0983149 * 2 C 1.4063944 * 0.0000000 1.0956314 * 1.0847505 * 2.0506891 * 3 H 2.0204704 * 1.0956314 * 0.0000000 1.7946844 * 2.4856209 * 4 H 2.2459786 * 1.0847505 * 1.7946844 * 0.0000000 2.5989943 * 5 H 1.0983149 * 2.0506891 * 2.4856209 * 2.5989943 * 0.0000000 6 H 1.0870630 * 2.1969402 * 2.4715952 * 3.1986457 1.7899714 * 6 H 1 C 1.0870630 * 2 C 2.1969402 * 3 H 2.4715952 * 4 H 3.1986457 5 H 1.7899714 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 716.1 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 733.8 SECONDS, CPU UTILIZATION IS 97.59% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262260 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 716.1 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 733.8 SECONDS, CPU UTILIZATION IS 97.59% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4169090356 -78.4169090356 0.004266101 0.006945364 2 1 0 -78.4170631463 -0.0001541107 0.001313065 0.001433397 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4171181558 -0.0000550095 0.001000340 0.000917320 4 3 0 -78.4171199461 -0.0000017903 0.000481186 0.000510731 5 4 0 -78.4171206333 -0.0000006872 0.000164114 0.000100757 6 5 0 -78.4171206666 -0.0000000333 0.000058472 0.000075676 7 6 0 -78.4171206892 -0.0000000226 0.000015714 0.000011863 8 7 0 -78.4171206904 -0.0000000011 0.000007525 0.000007075 9 8 0 -78.4171206907 -0.0000000003 0.000001527 0.000001742 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4171206907 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3410361904 TOTAL ELECTRON NUMBER = 15.9999764570 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.97 TOTAL CPU TIME = 720.1 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 737.8 SECONDS, CPU UTILIZATION IS 97.61% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28943 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306248 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589280 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.741261 EV STATE NUMBER 2 ENERGY = 7.770661 EV STATE NUMBER 3 ENERGY = 8.004206 EV MAX ERROR = 6.274E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.125171 EV STATE NUMBER 2 ENERGY = 7.571028 EV STATE NUMBER 3 ENERGY = 7.894564 EV MAX ERROR = 1.707E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.106435 EV STATE NUMBER 2 ENERGY = 7.565433 EV STATE NUMBER 3 ENERGY = 7.887535 EV MAX ERROR = 7.284E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.106011 EV STATE NUMBER 2 ENERGY = 7.565054 EV STATE NUMBER 3 ENERGY = 7.883193 EV MAX ERROR = 5.701E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.106006 EV STATE NUMBER 2 ENERGY = 7.564991 EV STATE NUMBER 3 ENERGY = 7.881580 EV MAX ERROR = 6.909E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.106006 EV STATE NUMBER 2 ENERGY = 7.564982 EV STATE NUMBER 3 ENERGY = 7.881367 EV MAX ERROR = 5.407E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.106006 EV STATE NUMBER 2 ENERGY = 7.564982 EV STATE NUMBER 3 ENERGY = 7.881358 EV MAX ERROR = 1.788E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0026462 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.106006 EV OSCILLATOR STRENGTH = 0.042806 LAMBDA DIAGNOSTIC = 0.846 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038484 0.014287 6 9 -0.057830 0.002133 7 9 -0.164404 -0.032797 8 9 -1.006458 0.229053 4 10 -0.030836 -0.022144 8 11 0.048860 0.007557 7 12 -0.037753 -0.018607 6 14 0.056970 0.039607 8 14 0.033743 -0.005376 6 19 -0.034031 -0.027698 STATE # 2 ENERGY = 7.564982 EV OSCILLATOR STRENGTH = 0.000284 LAMBDA DIAGNOSTIC = 0.606 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058594 -0.000008 6 9 -0.974073 0.020439 7 9 0.171026 0.003586 8 9 0.038505 -0.005068 8 10 0.046078 -0.000217 8 11 0.087874 0.004153 6 12 -0.050165 -0.002181 6 18 -0.055461 0.003107 STATE # 3 ENERGY = 7.881358 EV OSCILLATOR STRENGTH = 0.004022 LAMBDA DIAGNOSTIC = 0.557 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.043814 -0.000568 6 9 0.093384 -0.005666 7 9 0.224237 -0.010477 8 9 -0.035895 0.013505 8 10 0.951202 -0.014842 8 11 0.106537 -0.001043 8 12 0.130972 0.000290 8 13 0.036059 -0.002002 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4171206907 0.000 1 A -78.3029770750 3.106 -0.7448 -0.0858 0.0219 0.0428 2 A -78.1391127003 7.565 0.0025 0.0387 -0.0047 0.0003 3 A -78.1274860874 7.881 -0.0630 -0.1136 -0.0629 0.0040 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.459 0.0370 -0.0233 -0.1098 0.1182 0.0015 1 -> 3 4.775 -0.3993 -0.3034 0.1849 0.5345 0.0334 2 -> 3 0.316 0.0935 -0.0690 0.0662 0.1338 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3029770750 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.64 TOTAL CPU TIME = 725.8 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 744.4 SECONDS, CPU UTILIZATION IS 97.49% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.914E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.671E-04 ITER# 2 ERROR = 4.328E-05 ITER# 3 ERROR = 5.198E-06 ITER# 4 ERROR = 6.154E-07 ITER# 5 ERROR = 2.188E-08 ITER# 6 ERROR = 3.514E-10 ITER# 7 ERROR = 1.200E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400290 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.09 TOTAL CPU TIME = 728.8 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 747.8 SECONDS, CPU UTILIZATION IS 97.46% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 728.8 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 747.8 SECONDS, CPU UTILIZATION IS 97.46% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090012 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 734.1 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 753.0 SECONDS, CPU UTILIZATION IS 97.48% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 734.2 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 753.1 SECONDS, CPU UTILIZATION IS 97.48% NSERCH= 40 ENERGY= -78.3029771 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0026414 -0.0017858 -0.0076280 2 C 6.0 -0.0008413 0.0026988 -0.0077919 3 H 1.0 0.0089884 -0.0054877 -0.0110314 4 H 1.0 0.0014730 0.0045547 0.0171646 5 H 1.0 -0.0072018 0.0055996 -0.0086913 6 H 1.0 -0.0050597 -0.0055796 0.0179780 MAXIMUM GRADIENT = 0.0179780 RMS GRADIENT = 0.0082526 NSERCH: 40 E= -78.3029770750 GRAD. MAX= 0.0179780 R.M.S.= 0.0082526 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001066915 PREDICTED ENERGY CHANGE WAS -0.0001071278 RATIO= 0.996 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.001539 RADIUS OF STEP TAKEN= 0.00154 CURRENT TRUST RADIUS= 0.15690 BEGINNING GEOMETRY SEARCH POINT NSERCH= 41 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0464016343 0.0163240486 -0.2573812850 C 6.0 -1.3599441282 0.0173334808 -0.2400117358 H 1.0 -1.6728673699 -0.6741042867 0.5497906813 H 1.0 -2.0320290479 0.8668057169 -0.2962931239 H 1.0 0.4196317366 0.6682995256 0.5434794061 H 1.0 0.6377161752 -0.8946644852 -0.3003079427 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4064534 * 2.0209166 * 2.2460426 * 1.0980667 * 2 C 1.4064534 * 0.0000000 1.0953515 * 1.0846515 * 2.0504891 * 3 H 2.0209166 * 1.0953515 * 0.0000000 1.7942292 * 2.4860894 * 4 H 2.2460426 * 1.0846515 * 1.7942292 * 0.0000000 2.5990889 * 5 H 1.0980667 * 2.0504891 * 2.4860894 * 2.5990889 * 0.0000000 6 H 1.0869203 * 2.1968210 * 2.4718638 * 3.1984892 1.7895235 * 6 H 1 C 1.0869203 * 2 C 2.1968210 * 3 H 2.4718638 * 4 H 3.1984892 5 H 1.7895235 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 734.2 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 753.1 SECONDS, CPU UTILIZATION IS 97.48% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262259 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 734.2 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 753.2 SECONDS, CPU UTILIZATION IS 97.48% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4171391324 -78.4171391324 0.000414630 0.000629698 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -78.4171890628 -0.0000499304 0.000501580 0.000698244 3 2 0 -78.4171897920 -0.0000007292 0.000125573 0.000126976 4 3 0 -78.4171898188 -0.0000000268 0.000055779 0.000059889 5 4 0 -78.4171898295 -0.0000000107 0.000012019 0.000009800 6 5 0 -78.4171898297 -0.0000000002 0.000005848 0.000005417 7 6 0 -78.4171898298 -0.0000000001 0.000001368 0.000002146 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.3 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4171898298 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3411621770 TOTAL ELECTRON NUMBER = 15.9999759764 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.36 TOTAL CPU TIME = 737.5 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 756.5 SECONDS, CPU UTILIZATION IS 97.49% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28942 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306239 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589271 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.743256 EV STATE NUMBER 2 ENERGY = 7.771721 EV STATE NUMBER 3 ENERGY = 8.007077 EV MAX ERROR = 6.275E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.127053 EV STATE NUMBER 2 ENERGY = 7.572084 EV STATE NUMBER 3 ENERGY = 7.897464 EV MAX ERROR = 1.707E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.108311 EV STATE NUMBER 2 ENERGY = 7.566496 EV STATE NUMBER 3 ENERGY = 7.890412 EV MAX ERROR = 7.361E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.107887 EV STATE NUMBER 2 ENERGY = 7.566122 EV STATE NUMBER 3 ENERGY = 7.886016 EV MAX ERROR = 5.830E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.107882 EV STATE NUMBER 2 ENERGY = 7.566061 EV STATE NUMBER 3 ENERGY = 7.884371 EV MAX ERROR = 7.055E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.107882 EV STATE NUMBER 2 ENERGY = 7.566052 EV STATE NUMBER 3 ENERGY = 7.884155 EV MAX ERROR = 5.560E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.107882 EV STATE NUMBER 2 ENERGY = 7.566052 EV STATE NUMBER 3 ENERGY = 7.884146 EV MAX ERROR = 1.833E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0026430 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.107882 EV OSCILLATOR STRENGTH = 0.042866 LAMBDA DIAGNOSTIC = 0.846 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038470 0.014284 6 9 -0.057964 0.002096 7 9 -0.164421 -0.032795 8 9 -1.006429 0.228972 4 10 -0.030839 -0.022142 8 11 0.048825 0.007554 7 12 -0.037718 -0.018577 6 14 0.057014 0.039641 8 14 0.033740 -0.005374 6 19 -0.034050 -0.027714 STATE # 2 ENERGY = 7.566052 EV OSCILLATOR STRENGTH = 0.000281 LAMBDA DIAGNOSTIC = 0.606 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058590 -0.000005 6 9 -0.973749 0.020425 7 9 0.172807 0.003513 8 9 0.038315 -0.004998 8 10 0.046230 -0.000222 8 11 0.087994 0.004162 6 12 -0.050141 -0.002192 6 18 -0.055446 0.003114 STATE # 3 ENERGY = 7.884146 EV OSCILLATOR STRENGTH = 0.004108 LAMBDA DIAGNOSTIC = 0.557 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.043771 0.000569 6 9 -0.094696 0.005733 7 9 -0.227487 0.010617 8 9 0.036421 -0.013716 8 10 -0.949949 0.014803 8 11 -0.108257 0.001058 8 12 -0.131976 -0.000304 8 13 -0.035953 0.001986 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4171898298 0.000 1 A -78.3029772677 3.108 -0.7451 -0.0858 0.0223 0.0429 2 A -78.1391425167 7.566 0.0018 0.0386 -0.0045 0.0003 3 A -78.1274527896 7.884 0.0650 0.1146 0.0625 0.0041 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.458 0.0363 -0.0235 -0.1093 0.1176 0.0015 1 -> 3 4.776 0.3983 0.3026 -0.1868 0.5339 0.0334 2 -> 3 0.318 -0.0931 0.0695 -0.0666 0.1339 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3029772677 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.48 TOTAL CPU TIME = 743.0 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 762.0 SECONDS, CPU UTILIZATION IS 97.51% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.918E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.718E-04 ITER# 2 ERROR = 4.893E-05 ITER# 3 ERROR = 5.279E-06 ITER# 4 ERROR = 6.161E-07 ITER# 5 ERROR = 2.187E-08 ITER# 6 ERROR = 3.506E-10 ITER# 7 ERROR = 1.150E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400280 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.07 TOTAL CPU TIME = 746.1 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 765.1 SECONDS, CPU UTILIZATION IS 97.52% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 746.1 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 765.1 SECONDS, CPU UTILIZATION IS 97.52% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089836 WORDS. STEP CPU TIME = 5.24 TOTAL CPU TIME = 751.4 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 770.3 SECONDS, CPU UTILIZATION IS 97.53% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 751.4 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 770.4 SECONDS, CPU UTILIZATION IS 97.53% NSERCH= 41 ENERGY= -78.3029773 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0027919 -0.0017758 -0.0075551 2 C 6.0 -0.0009176 0.0026443 -0.0076741 3 H 1.0 0.0089896 -0.0053689 -0.0111602 4 H 1.0 0.0014926 0.0044850 0.0171938 5 H 1.0 -0.0072419 0.0055002 -0.0088072 6 H 1.0 -0.0051146 -0.0054848 0.0180028 MAXIMUM GRADIENT = 0.0180028 RMS GRADIENT = 0.0082581 NSERCH: 41 E= -78.3029772677 GRAD. MAX= 0.0180028 R.M.S.= 0.0082581 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000001927 PREDICTED ENERGY CHANGE WAS -0.0000001849 RATIO= 1.042 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.175379 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04583827 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 42 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0442637445 0.0152748909 -0.2568901833 C 6.0 -1.3626714911 0.0154032672 -0.2482294690 H 1.0 -1.6577111829 -0.6680365314 0.5587961065 H 1.0 -2.0309164122 0.8696168817 -0.3000253811 H 1.0 0.4087517217 0.6641196394 0.5518713521 H 1.0 0.6371926200 -0.8963841477 -0.3062464252 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4069619 * 2.0072312 * 2.2445787 * 1.0990661 * 2 C 1.4069619 * 0.0000000 1.0979202 * 1.0857785 * 2.0491302 * 3 H 2.0072312 * 1.0979202 * 0.0000000 1.8003429 * 2.4586494 * 4 H 2.2445787 * 1.0857785 * 1.8003429 * 0.0000000 2.5922843 * 5 H 1.0990661 * 2.0491302 * 2.4586494 * 2.5922843 * 0.0000000 6 H 1.0886335 * 2.1986766 * 2.4631331 * 3.1996256 1.7954730 * 6 H 1 C 1.0886335 * 2 C 2.1986766 * 3 H 2.4631331 * 4 H 3.1996256 5 H 1.7954730 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 751.4 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 770.4 SECONDS, CPU UTILIZATION IS 97.53% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 260161 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 751.5 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 770.5 SECONDS, CPU UTILIZATION IS 97.53% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4134850523 -78.4134850523 0.003674296 0.003734654 2 1 0 -78.4135633669 -0.0000783146 0.001334178 0.000788380 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4135852373 -0.0000218705 0.000726034 0.000854830 4 3 0 -78.4135870493 -0.0000018119 0.000425715 0.000469949 5 4 0 -78.4135876250 -0.0000005758 0.000178307 0.000110979 6 5 0 -78.4135877015 -0.0000000764 0.000044685 0.000090591 7 6 0 -78.4135877274 -0.0000000259 0.000046050 0.000031370 8 7 0 -78.4135877375 -0.0000000101 0.000006403 0.000006028 9 8 0 -78.4135877378 -0.0000000003 0.000001336 0.000000791 10 9 0 -78.4135877378 -0.0000000000 0.000000190 0.000000161 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.4 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4135877378 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3398835341 TOTAL ELECTRON NUMBER = 15.9999862274 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.50 TOTAL CPU TIME = 756.0 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 775.0 SECONDS, CPU UTILIZATION IS 97.55% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28929 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306122 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589154 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.634233 EV STATE NUMBER 2 ENERGY = 7.703876 EV STATE NUMBER 3 ENERGY = 7.925851 EV MAX ERROR = 6.182E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.024351 EV STATE NUMBER 2 ENERGY = 7.503398 EV STATE NUMBER 3 ENERGY = 7.816828 EV MAX ERROR = 1.692E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.005929 EV STATE NUMBER 2 ENERGY = 7.497699 EV STATE NUMBER 3 ENERGY = 7.810353 EV MAX ERROR = 5.795E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.005510 EV STATE NUMBER 2 ENERGY = 7.497171 EV STATE NUMBER 3 ENERGY = 7.807308 EV MAX ERROR = 3.339E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.005505 EV STATE NUMBER 2 ENERGY = 7.497052 EV STATE NUMBER 3 ENERGY = 7.806386 EV MAX ERROR = 3.780E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.005505 EV STATE NUMBER 2 ENERGY = 7.497040 EV STATE NUMBER 3 ENERGY = 7.806274 EV MAX ERROR = 2.280E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.005505 EV STATE NUMBER 2 ENERGY = 7.497039 EV STATE NUMBER 3 ENERGY = 7.806270 EV MAX ERROR = 1.192E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0026990 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.005505 EV OSCILLATOR STRENGTH = 0.040884 LAMBDA DIAGNOSTIC = 0.846 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038561 0.014244 6 9 -0.054889 0.003208 7 9 -0.163740 -0.032854 8 9 1.008380 -0.235887 4 10 0.030406 0.022092 8 11 -0.049141 -0.007679 7 12 -0.037781 -0.019233 6 14 -0.056022 -0.039074 8 14 0.034349 -0.005463 6 19 0.033453 0.027327 STATE # 2 ENERGY = 7.497039 EV OSCILLATOR STRENGTH = 0.000587 LAMBDA DIAGNOSTIC = 0.600 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058520 -0.000151 6 9 -0.983725 0.021162 7 9 0.111784 0.006124 8 9 -0.045843 0.007981 8 10 -0.035634 0.000022 8 11 -0.076876 -0.004020 6 12 -0.049702 -0.001926 6 18 0.056031 -0.002889 STATE # 3 ENERGY = 7.806270 EV OSCILLATOR STRENGTH = 0.002481 LAMBDA DIAGNOSTIC = 0.555 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.044290 -0.000685 6 9 -0.056390 0.004005 7 9 -0.151556 0.007288 8 10 0.975370 -0.015557 8 11 0.069470 -0.000696 8 12 0.103096 -0.000010 8 13 -0.038325 0.002224 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4135877378 0.000 1 A -78.3031374464 3.006 -0.7396 -0.0895 0.0133 0.0409 2 A -78.1380765969 7.497 0.0281 0.0483 -0.0085 0.0006 3 A -78.1267125718 7.806 0.0234 0.0893 0.0667 0.0025 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.492 0.0515 -0.0162 -0.1297 0.1405 0.0022 1 -> 3 4.801 0.4126 0.3116 -0.1380 0.5351 0.0337 2 -> 3 0.309 -0.0953 0.0433 -0.0491 0.1157 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3031374464 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.48 TOTAL CPU TIME = 761.4 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 780.5 SECONDS, CPU UTILIZATION IS 97.56% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.869E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.986E-04 ITER# 2 ERROR = 7.517E-05 ITER# 3 ERROR = 5.689E-06 ITER# 4 ERROR = 6.438E-07 ITER# 5 ERROR = 2.854E-08 ITER# 6 ERROR = 1.328E-09 ITER# 7 ERROR = 1.436E-10 ITER# 8 ERROR = 4.195E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400150 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.33 TOTAL CPU TIME = 764.8 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 783.8 SECONDS, CPU UTILIZATION IS 97.57% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 764.8 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 783.8 SECONDS, CPU UTILIZATION IS 97.57% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089847 WORDS. STEP CPU TIME = 5.25 TOTAL CPU TIME = 770.0 ( 12.8 MIN) TOTAL WALL CLOCK TIME= 789.1 SECONDS, CPU UTILIZATION IS 97.59% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 770.1 ( 12.8 MIN) TOTAL WALL CLOCK TIME= 789.2 SECONDS, CPU UTILIZATION IS 97.59% NSERCH= 42 ENERGY= -78.3031374 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019112 -0.0010154 -0.0074974 2 C 6.0 -0.0010792 0.0028089 -0.0087599 3 H 1.0 0.0096917 -0.0065207 -0.0097605 4 H 1.0 0.0015777 0.0054475 0.0165729 5 H 1.0 -0.0075207 0.0060982 -0.0079960 6 H 1.0 -0.0045806 -0.0068185 0.0174408 MAXIMUM GRADIENT = 0.0174408 RMS GRADIENT = 0.0082144 NSERCH: 42 E= -78.3031374464 GRAD. MAX= 0.0174408 R.M.S.= 0.0082144 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001601787 PREDICTED ENERGY CHANGE WAS -0.0001583945 RATIO= 1.011 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.133904 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00558434 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 43 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0431044339 0.0137402144 -0.2618458535 C 6.0 -1.3644768701 0.0135765716 -0.2633446991 H 1.0 -1.6301499007 -0.6479945239 0.5746355561 H 1.0 -2.0329865931 0.8687942849 -0.3041630075 H 1.0 0.3859344971 0.6485145852 0.5683719734 H 1.0 0.6374834331 -0.8966371322 -0.3143779693 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4075821 * 1.9842818 * 2.2456763 * 1.0998784 * 2 C 1.4075821 * 0.0000000 1.1002133 * 1.0862637 * 2.0393231 * 3 H 1.9842818 * 1.1002133 * 0.0000000 1.7986697 * 2.3969922 * 4 H 2.2456763 * 1.0862637 * 1.7986697 * 0.0000000 2.5808951 * 5 H 1.0998784 * 2.0393231 * 2.3969922 * 2.5808951 * 0.0000000 6 H 1.0885003 * 2.1997587 * 2.4483319 * 3.2012908 1.7972251 * 6 H 1 C 1.0885003 * 2 C 2.1997587 * 3 H 2.4483319 * 4 H 3.2012908 5 H 1.7972251 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 770.1 ( 12.8 MIN) TOTAL WALL CLOCK TIME= 789.2 SECONDS, CPU UTILIZATION IS 97.59% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 256189 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 770.1 ( 12.8 MIN) TOTAL WALL CLOCK TIME= 789.2 SECONDS, CPU UTILIZATION IS 97.59% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4046990492 -78.4046990492 0.006148406 0.008234613 2 1 0 -78.4049553469 -0.0002562977 0.002078295 0.001708809 3 2 0 -78.4049695307 -0.0000141838 0.000878063 0.000996125 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -78.4049138692 0.0000556615 0.000517654 0.000599217 5 4 0 -78.4049149125 -0.0000010434 0.000368545 0.000250674 6 5 0 -78.4049149133 -0.0000000007 0.000248411 0.000265510 7 6 0 -78.4049151879 -0.0000002747 0.000044847 0.000063350 8 7 0 -78.4049152058 -0.0000000179 0.000022004 0.000022246 9 8 0 -78.4049152090 -0.0000000032 0.000006636 0.000006479 10 9 0 -78.4049152093 -0.0000000003 0.000001165 0.000000820 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4049152093 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3390934738 TOTAL ELECTRON NUMBER = 15.9999982530 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.00 TOTAL CPU TIME = 774.1 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 793.2 SECONDS, CPU UTILIZATION IS 97.60% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28914 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 305987 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589019 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.373295 EV STATE NUMBER 2 ENERGY = 7.589480 EV STATE NUMBER 3 ENERGY = 7.769481 EV MAX ERROR = 5.911E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.783279 EV STATE NUMBER 2 ENERGY = 7.388095 EV STATE NUMBER 3 ENERGY = 7.660609 EV MAX ERROR = 1.642E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.765712 EV STATE NUMBER 2 ENERGY = 7.382142 EV STATE NUMBER 3 ENERGY = 7.654427 EV MAX ERROR = 4.789E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.765290 EV STATE NUMBER 2 ENERGY = 7.381342 EV STATE NUMBER 3 ENERGY = 7.652278 EV MAX ERROR = 1.820E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.765285 EV STATE NUMBER 2 ENERGY = 7.381128 EV STATE NUMBER 3 ENERGY = 7.651806 EV MAX ERROR = 1.802E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.765285 EV STATE NUMBER 2 ENERGY = 7.381113 EV STATE NUMBER 3 ENERGY = 7.651762 EV MAX ERROR = 7.115E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0027260 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.765285 EV OSCILLATOR STRENGTH = 0.036164 LAMBDA DIAGNOSTIC = 0.844 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038584 0.014044 6 9 0.047857 -0.005614 7 9 -0.162611 -0.032811 8 9 -1.013473 0.253780 8 11 0.048867 0.008048 7 12 -0.037365 -0.020387 6 14 -0.053463 -0.037614 8 14 0.035551 -0.005751 6 19 0.031685 0.026081 STATE # 2 ENERGY = 7.381113 EV OSCILLATOR STRENGTH = 0.001245 LAMBDA DIAGNOSTIC = 0.589 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058020 -0.000360 6 9 0.990648 -0.021825 8 9 0.054123 -0.011560 8 11 0.062474 0.003968 6 12 0.048100 0.001399 8 14 0.030273 -0.019641 6 18 0.056276 -0.002516 STATE # 3 ENERGY = 7.651762 EV OSCILLATOR STRENGTH = 0.001834 LAMBDA DIAGNOSTIC = 0.555 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.043276 -0.000846 7 9 0.085005 -0.004654 8 10 0.988608 -0.016351 8 11 0.036352 -0.000328 8 12 0.079128 -0.000292 8 13 0.042659 -0.002513 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4049152093 0.000 1 A -78.3032928430 2.765 -0.7242 -0.0969 0.0033 0.0362 2 A -78.1336642790 7.381 0.0565 0.0594 -0.0126 0.0012 3 A -78.1237181028 7.652 0.0064 -0.0677 -0.0719 0.0018 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.616 0.0638 -0.0091 -0.1514 0.1646 0.0031 1 -> 3 4.886 -0.4292 -0.3126 0.0964 0.5396 0.0349 2 -> 3 0.271 0.0943 -0.0172 0.0341 0.1017 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3032928430 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.19 TOTAL CPU TIME = 779.3 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 798.4 SECONDS, CPU UTILIZATION IS 97.61% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.998E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 7.716E-04 ITER# 2 ERROR = 1.235E-04 ITER# 3 ERROR = 6.592E-06 ITER# 4 ERROR = 8.075E-07 ITER# 5 ERROR = 6.389E-08 ITER# 6 ERROR = 5.280E-09 ITER# 7 ERROR = 1.969E-10 ITER# 8 ERROR = 4.825E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400000 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.33 TOTAL CPU TIME = 782.7 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 801.9 SECONDS, CPU UTILIZATION IS 97.60% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 782.7 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 801.9 SECONDS, CPU UTILIZATION IS 97.60% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089385 WORDS. STEP CPU TIME = 5.39 TOTAL CPU TIME = 788.1 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 808.1 SECONDS, CPU UTILIZATION IS 97.52% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 788.2 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 808.2 SECONDS, CPU UTILIZATION IS 97.52% NSERCH= 43 ENERGY= -78.3032928 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0015504 -0.0012358 -0.0080929 2 C 6.0 -0.0005650 0.0033093 -0.0098666 3 H 1.0 0.0104636 -0.0070639 -0.0084419 4 H 1.0 0.0016157 0.0056347 0.0162675 5 H 1.0 -0.0083365 0.0064021 -0.0069500 6 H 1.0 -0.0047282 -0.0070464 0.0170839 MAXIMUM GRADIENT = 0.0170839 RMS GRADIENT = 0.0082675 NSERCH: 43 E= -78.3032928430 GRAD. MAX= 0.0170839 R.M.S.= 0.0082675 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001553966 PREDICTED ENERGY CHANGE WAS -0.0001466923 RATIO= 1.059 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.265298 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00489123 TRIM/QA STEP HAS LENGTH = 0.200000 RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 44 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0429220835 0.0160044359 -0.2437682394 C 6.0 -1.3612717131 0.0147316181 -0.2316542592 H 1.0 -1.6862641824 -0.6882524102 0.5483679137 H 1.0 -2.0264756067 0.8702274553 -0.3043978858 H 1.0 0.4344672264 0.6823872168 0.5398616220 H 1.0 0.6355311923 -0.8951043159 -0.3091331513 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4042466 * 2.0281870 * 2.2395937 * 1.1006586 * 2 C 1.4042466 * 0.0000000 1.0992003 * 1.0861220 * 2.0653521 * 3 H 2.0281870 * 1.0992003 * 0.0000000 1.8088153 * 2.5251192 * 4 H 2.2395937 * 1.0861220 * 1.8088153 * 0.0000000 2.6085049 * 5 H 1.1006586 * 2.0653521 * 2.5251192 * 2.6085049 * 0.0000000 6 H 1.0888422 * 2.1956835 * 2.4837129 * 3.1941664 1.8026920 * 6 H 1 C 1.0888422 * 2 C 2.1956835 * 3 H 2.4837129 * 4 H 3.1941664 5 H 1.8026920 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 788.2 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 808.2 SECONDS, CPU UTILIZATION IS 97.52% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262217 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 788.2 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 808.2 SECONDS, CPU UTILIZATION IS 97.52% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4208296544 -78.4208296544 0.010806923 0.017462914 2 1 0 -78.4218639793 -0.0010343249 0.003465099 0.003627814 3 2 0 -78.4219137881 -0.0000498088 0.001737798 0.001814414 4 3 0 -78.4219255829 -0.0000117947 0.000594618 0.000410895 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -78.4220125544 -0.0000869715 0.000600600 0.000674888 6 5 0 -78.4220130342 -0.0000004798 0.000611504 0.000438358 7 6 0 -78.4220134609 -0.0000004267 0.000226411 0.000294750 8 7 0 -78.4220137897 -0.0000003288 0.000019326 0.000018924 9 8 0 -78.4220137922 -0.0000000025 0.000009935 0.000012998 10 9 0 -78.4220137931 -0.0000000009 0.000004809 0.000005027 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.5 SECONDS ( 0.3 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4220137931 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3400191187 TOTAL ELECTRON NUMBER = 15.9999952894 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 791.7 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 811.8 SECONDS, CPU UTILIZATION IS 97.53% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28961 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306410 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589442 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.864438 EV STATE NUMBER 2 ENERGY = 7.817513 EV STATE NUMBER 3 ENERGY = 8.046982 EV MAX ERROR = 6.462E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.236408 EV STATE NUMBER 2 ENERGY = 7.613755 EV STATE NUMBER 3 ENERGY = 7.937786 EV MAX ERROR = 1.711E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.217356 EV STATE NUMBER 2 ENERGY = 7.607794 EV STATE NUMBER 3 ENERGY = 7.930941 EV MAX ERROR = 6.784E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.216939 EV STATE NUMBER 2 ENERGY = 7.607372 EV STATE NUMBER 3 ENERGY = 7.926570 EV MAX ERROR = 5.815E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.216935 EV STATE NUMBER 2 ENERGY = 7.607302 EV STATE NUMBER 3 ENERGY = 7.924853 EV MAX ERROR = 7.321E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.216935 EV STATE NUMBER 2 ENERGY = 7.607292 EV STATE NUMBER 3 ENERGY = 7.924609 EV MAX ERROR = 6.387E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.216935 EV STATE NUMBER 2 ENERGY = 7.607292 EV STATE NUMBER 3 ENERGY = 7.924598 EV MAX ERROR = 2.116E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0023006 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.216935 EV OSCILLATOR STRENGTH = 0.044519 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.037785 0.014130 6 9 0.055550 -0.001905 7 9 0.162368 0.032454 8 9 1.005134 -0.221572 4 10 0.031863 0.022526 8 11 0.049370 0.006772 7 12 0.038618 0.018265 6 14 0.057346 0.039481 8 14 0.032076 -0.005214 6 19 0.034875 0.028117 STATE # 2 ENERGY = 7.607292 EV OSCILLATOR STRENGTH = 0.000337 LAMBDA DIAGNOSTIC = 0.608 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.059092 -0.000021 6 9 -0.974626 0.020426 7 9 0.166428 0.003640 8 9 0.037593 -0.004932 8 10 0.039789 -0.000139 8 11 -0.091776 -0.003723 6 12 -0.051464 -0.002366 6 18 0.055441 -0.003186 STATE # 3 ENERGY = 7.924598 EV OSCILLATOR STRENGTH = 0.003647 LAMBDA DIAGNOSTIC = 0.556 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.045260 0.000373 6 9 -0.083573 0.005144 7 9 -0.216041 0.009814 8 9 0.034019 -0.012528 8 10 -0.955459 0.014797 8 11 0.082877 -0.000718 8 12 -0.138317 -0.000341 8 13 -0.033879 0.002012 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4220137931 0.000 1 A -78.3037936190 3.217 0.7468 0.0828 -0.0168 0.0445 2 A -78.1424509354 7.607 0.0042 0.0417 -0.0070 0.0003 3 A -78.1307901531 7.925 0.0590 0.1037 0.0674 0.0036 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.390 -0.0447 0.0186 0.1180 0.1275 0.0017 1 -> 3 4.708 -0.3945 -0.3187 0.1745 0.5364 0.0332 2 -> 3 0.317 -0.1002 0.0646 -0.0566 0.1320 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3037936190 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.40 TOTAL CPU TIME = 797.1 ( 13.3 MIN) TOTAL WALL CLOCK TIME= 817.2 SECONDS, CPU UTILIZATION IS 97.55% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.661E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.628E-04 ITER# 2 ERROR = 3.422E-05 ITER# 3 ERROR = 4.958E-06 ITER# 4 ERROR = 6.168E-07 ITER# 5 ERROR = 2.288E-08 ITER# 6 ERROR = 6.996E-10 ITER# 7 ERROR = 8.511E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400470 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.03 TOTAL CPU TIME = 800.1 ( 13.3 MIN) TOTAL WALL CLOCK TIME= 820.2 SECONDS, CPU UTILIZATION IS 97.55% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 800.1 ( 13.3 MIN) TOTAL WALL CLOCK TIME= 820.2 SECONDS, CPU UTILIZATION IS 97.55% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090529 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 805.4 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 825.4 SECONDS, CPU UTILIZATION IS 97.57% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 805.5 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 825.5 SECONDS, CPU UTILIZATION IS 97.57% NSERCH= 44 ENERGY= -78.3037936 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0011952 -0.0013592 -0.0075936 2 C 6.0 -0.0005831 0.0029422 -0.0088433 3 H 1.0 0.0088428 -0.0077270 -0.0096501 4 H 1.0 0.0017277 0.0061156 0.0165623 5 H 1.0 -0.0065359 0.0072802 -0.0079584 6 H 1.0 -0.0046468 -0.0072519 0.0174830 MAXIMUM GRADIENT = 0.0174830 RMS GRADIENT = 0.0082757 NSERCH: 44 E= -78.3037936190 GRAD. MAX= 0.0174830 R.M.S.= 0.0082757 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005007760 PREDICTED ENERGY CHANGE WAS -0.0005020966 RATIO= 0.997 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.148365 RADIUS OF STEP TAKEN= 0.14836 CURRENT TRUST RADIUS= 0.40000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 45 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0422998545 0.0143265649 -0.2542479123 C 6.0 -1.3642560279 0.0132196181 -0.2541031485 H 1.0 -1.6460288217 -0.6559567640 0.5690473728 H 1.0 -2.0327015906 0.8675346073 -0.3071949880 H 1.0 0.4012474712 0.6552923036 0.5621018008 H 1.0 0.6383481146 -0.8944223299 -0.3163271249 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4065563 * 1.9943792 * 2.2441921 * 1.0982292 * 2 C 1.4065563 * 0.0000000 1.0976200 * 1.0860443 * 2.0482799 * 3 H 1.9943792 * 1.0976200 * 0.0000000 1.7995395 * 2.4312060 * 4 H 2.2441921 * 1.0860443 * 1.7995395 * 0.0000000 2.5932281 * 5 H 1.0982292 * 2.0482799 * 2.4312060 * 2.5932281 * 0.0000000 6 H 1.0885550 * 2.1995702 * 2.4615304 * 3.1998566 1.7970725 * 6 H 1 C 1.0885550 * 2 C 2.1995702 * 3 H 2.4615304 * 4 H 3.1998566 5 H 1.7970725 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 805.5 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 825.5 SECONDS, CPU UTILIZATION IS 97.57% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 254665 17 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 805.5 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 825.6 SECONDS, CPU UTILIZATION IS 97.57% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4086190927 -78.4086190927 0.008376460 0.012105762 2 1 0 -78.4091818979 -0.0005628052 0.002793220 0.002799313 3 2 0 -78.4092117760 -0.0000298781 0.001118142 0.001305778 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -78.4092216354 -0.0000098593 0.000510017 0.000613384 5 4 0 -78.4092228910 -0.0000012556 0.000193577 0.000130906 6 5 0 -78.4092229964 -0.0000001054 0.000127124 0.000094539 7 6 0 -78.4092230373 -0.0000000409 0.000037175 0.000056702 8 7 0 -78.4092230495 -0.0000000122 0.000030802 0.000022296 9 8 0 -78.4092230538 -0.0000000043 0.000007979 0.000009158 10 9 0 -78.4092230543 -0.0000000005 0.000001472 0.000000971 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4092230543 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3401523811 TOTAL ELECTRON NUMBER = 16.0000010865 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.01 TOTAL CPU TIME = 809.5 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 829.6 SECONDS, CPU UTILIZATION IS 97.58% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28925 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306086 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589118 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.480663 EV STATE NUMBER 2 ENERGY = 7.647451 EV STATE NUMBER 3 ENERGY = 7.850667 EV MAX ERROR = 6.050E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.882527 EV STATE NUMBER 2 ENERGY = 7.445181 EV STATE NUMBER 3 ENERGY = 7.742457 EV MAX ERROR = 1.651E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.864696 EV STATE NUMBER 2 ENERGY = 7.439167 EV STATE NUMBER 3 ENERGY = 7.736258 EV MAX ERROR = 5.049E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.864284 EV STATE NUMBER 2 ENERGY = 7.438453 EV STATE NUMBER 3 ENERGY = 7.733833 EV MAX ERROR = 2.307E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.864280 EV STATE NUMBER 2 ENERGY = 7.438268 EV STATE NUMBER 3 ENERGY = 7.733218 EV MAX ERROR = 2.395E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.864280 EV STATE NUMBER 2 ENERGY = 7.438252 EV STATE NUMBER 3 ENERGY = 7.733152 EV MAX ERROR = 1.179E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.864280 EV STATE NUMBER 2 ENERGY = 7.438252 EV STATE NUMBER 3 ENERGY = 7.733150 EV MAX ERROR = 1.344E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0025372 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.864280 EV OSCILLATOR STRENGTH = 0.037933 LAMBDA DIAGNOSTIC = 0.845 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038088 0.014005 6 9 -0.050543 0.004375 7 9 0.161211 0.032902 8 9 1.011616 -0.246073 8 11 -0.049296 -0.007745 7 12 0.037407 0.019639 6 14 -0.054431 -0.038261 8 14 0.034375 -0.005589 6 19 -0.032585 -0.026755 STATE # 2 ENERGY = 7.438252 EV OSCILLATOR STRENGTH = 0.000935 LAMBDA DIAGNOSTIC = 0.596 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058357 -0.000288 6 9 -0.988385 0.021701 7 9 -0.063834 -0.008079 8 9 -0.049781 0.009824 8 11 -0.070730 -0.003872 6 12 -0.048924 -0.001785 8 14 0.030121 -0.019351 6 18 -0.056141 0.002756 STATE # 3 ENERGY = 7.733150 EV OSCILLATOR STRENGTH = 0.002014 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.044149 0.000748 6 9 0.036690 -0.003062 7 9 -0.104009 0.005323 8 10 -0.985667 0.015952 8 11 -0.041030 0.000396 8 12 -0.088042 0.000191 8 13 0.040458 -0.002375 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4092230543 0.000 1 A -78.3039626962 2.864 0.7291 0.0947 -0.0050 0.0379 2 A -78.1358723008 7.438 -0.0429 -0.0561 0.0120 0.0009 3 A -78.1250350195 7.733 0.0022 0.0744 0.0713 0.0020 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.574 0.0634 -0.0102 -0.1450 0.1586 0.0028 1 -> 3 4.869 -0.4181 -0.3142 0.1066 0.5338 0.0340 2 -> 3 0.295 0.0974 -0.0277 0.0370 0.1078 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3039626962 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.48 TOTAL CPU TIME = 815.0 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 835.1 SECONDS, CPU UTILIZATION IS 97.60% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.821E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 6.782E-04 ITER# 2 ERROR = 1.187E-04 ITER# 3 ERROR = 6.245E-06 ITER# 4 ERROR = 7.537E-07 ITER# 5 ERROR = 5.173E-08 ITER# 6 ERROR = 4.236E-09 ITER# 7 ERROR = 1.946E-10 ITER# 8 ERROR = 4.609E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400110 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.32 TOTAL CPU TIME = 818.3 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 838.4 SECONDS, CPU UTILIZATION IS 97.61% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 818.3 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 838.4 SECONDS, CPU UTILIZATION IS 97.61% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089605 WORDS. STEP CPU TIME = 5.22 TOTAL CPU TIME = 823.5 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 843.6 SECONDS, CPU UTILIZATION IS 97.62% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 823.6 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 843.7 SECONDS, CPU UTILIZATION IS 97.62% NSERCH= 45 ENERGY= -78.3039627 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0018775 -0.0007077 -0.0070452 2 C 6.0 -0.0014659 0.0025476 -0.0088816 3 H 1.0 0.0104695 -0.0064080 -0.0097191 4 H 1.0 0.0016890 0.0056555 0.0164006 5 H 1.0 -0.0080112 0.0059852 -0.0079792 6 H 1.0 -0.0045588 -0.0070726 0.0172245 MAXIMUM GRADIENT = 0.0172245 RMS GRADIENT = 0.0082371 NSERCH: 45 E= -78.3039626962 GRAD. MAX= 0.0172245 R.M.S.= 0.0082371 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001690773 PREDICTED ENERGY CHANGE WAS -0.0001803539 RATIO= 0.937 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.035233 RADIUS OF STEP TAKEN= 0.03523 CURRENT TRUST RADIUS= 0.29673 BEGINNING GEOMETRY SEARCH POINT NSERCH= 46 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0419326667 0.0129279716 -0.2559442824 C 6.0 -1.3648344633 0.0125546499 -0.2608311373 H 1.0 -1.6370351138 -0.6476059111 0.5739992880 H 1.0 -2.0345081905 0.8664272869 -0.3071868790 H 1.0 0.3943250843 0.6496887284 0.5677712364 H 1.0 0.6390290166 -0.8939987257 -0.3185322258 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4067757 * 1.9859618 * 2.2455942 * 1.0991596 * 2 C 1.4067757 * 0.0000000 1.0985659 * 1.0861447 * 2.0462561 * 3 H 1.9859618 * 1.0985659 * 0.0000000 1.7963214 * 2.4102773 * 4 H 2.2455942 * 1.0861447 * 1.7963214 * 0.0000000 2.5907062 * 5 H 1.0991596 * 2.0462561 * 2.4102773 * 2.5907062 * 0.0000000 6 H 1.0876384 * 2.2001448 * 2.4571915 * 3.2010982 1.7967707 * 6 H 1 C 1.0876384 * 2 C 2.2001448 * 3 H 2.4571915 * 4 H 3.2010982 5 H 1.7967707 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 823.6 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 843.7 SECONDS, CPU UTILIZATION IS 97.62% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 260869 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 823.6 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 843.7 SECONDS, CPU UTILIZATION IS 97.62% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4060319125 -78.4060319125 0.002474056 0.002770068 2 1 0 -78.4060687785 -0.0000368659 0.000844248 0.000607238 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4060451849 0.0000235935 0.000604005 0.000801764 4 3 0 -78.4060463583 -0.0000011733 0.000446434 0.000315218 5 4 0 -78.4060466118 -0.0000002535 0.000180884 0.000181562 6 5 0 -78.4060467382 -0.0000001264 0.000087805 0.000062716 7 6 0 -78.4060467581 -0.0000000199 0.000027584 0.000033634 8 7 0 -78.4060467640 -0.0000000059 0.000007952 0.000007676 9 8 0 -78.4060467644 -0.0000000004 0.000001153 0.000000911 10 9 0 -78.4060467644 -0.0000000000 0.000000162 0.000000141 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.5 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4060467644 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3398715330 TOTAL ELECTRON NUMBER = 16.0000042290 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.56 TOTAL CPU TIME = 828.2 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 848.3 SECONDS, CPU UTILIZATION IS 97.63% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28914 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 305987 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589019 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.385686 EV STATE NUMBER 2 ENERGY = 7.616370 EV STATE NUMBER 3 ENERGY = 7.797389 EV MAX ERROR = 5.942E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.795394 EV STATE NUMBER 2 ENERGY = 7.413964 EV STATE NUMBER 3 ENERGY = 7.689134 EV MAX ERROR = 1.634E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.777863 EV STATE NUMBER 2 ENERGY = 7.407819 EV STATE NUMBER 3 ENERGY = 7.682950 EV MAX ERROR = 4.819E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.777447 EV STATE NUMBER 2 ENERGY = 7.406994 EV STATE NUMBER 3 ENERGY = 7.680707 EV MAX ERROR = 1.959E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.777442 EV STATE NUMBER 2 ENERGY = 7.406765 EV STATE NUMBER 3 ENERGY = 7.680186 EV MAX ERROR = 2.047E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.777442 EV STATE NUMBER 2 ENERGY = 7.406748 EV STATE NUMBER 3 ENERGY = 7.680134 EV MAX ERROR = 8.654E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0025536 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.777442 EV OSCILLATOR STRENGTH = 0.036169 LAMBDA DIAGNOSTIC = 0.845 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.038140 -0.013935 6 9 -0.047673 0.005279 7 9 0.161049 0.032860 8 9 -1.013472 0.252611 8 11 -0.049107 -0.007901 7 12 -0.037312 -0.020064 6 14 -0.053394 -0.037631 8 14 -0.034798 0.005708 6 19 -0.031845 -0.026196 STATE # 2 ENERGY = 7.406748 EV OSCILLATOR STRENGTH = 0.001147 LAMBDA DIAGNOSTIC = 0.591 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058164 0.000358 5 9 0.031879 -0.000465 6 9 -0.990120 0.021830 7 9 -0.032001 -0.009335 8 9 0.052185 -0.010917 8 11 -0.066313 -0.003901 6 12 0.048422 0.001580 8 14 -0.030380 0.019452 6 18 0.056185 -0.002610 STATE # 3 ENERGY = 7.680134 EV OSCILLATOR STRENGTH = 0.001883 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.043597 -0.000794 7 9 0.083785 -0.004630 8 10 0.988624 -0.016215 8 11 0.030607 -0.000243 8 12 0.082842 -0.000284 8 13 0.042453 -0.002516 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4060467644 0.000 1 A -78.3039776280 2.777 -0.7226 -0.0966 0.0003 0.0362 2 A -78.1338537712 7.407 0.0512 0.0593 -0.0136 0.0011 3 A -78.1238070201 7.680 -0.0041 0.0680 0.0733 0.0019 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.629 0.0667 -0.0072 -0.1511 0.1654 0.0031 1 -> 3 4.903 0.4270 0.3143 -0.0940 0.5385 0.0348 2 -> 3 0.273 -0.0976 0.0200 -0.0321 0.1047 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3039776280 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.15 TOTAL CPU TIME = 833.4 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 853.4 SECONDS, CPU UTILIZATION IS 97.65% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.977E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 9.180E-04 ITER# 2 ERROR = 1.266E-04 ITER# 3 ERROR = 6.807E-06 ITER# 4 ERROR = 8.753E-07 ITER# 5 ERROR = 7.646E-08 ITER# 6 ERROR = 6.131E-09 ITER# 7 ERROR = 2.088E-10 ITER# 8 ERROR = 4.931E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400000 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.28 TOTAL CPU TIME = 836.6 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 856.8 SECONDS, CPU UTILIZATION IS 97.65% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 836.6 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 856.8 SECONDS, CPU UTILIZATION IS 97.65% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089462 WORDS. STEP CPU TIME = 5.30 TOTAL CPU TIME = 841.9 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 862.2 SECONDS, CPU UTILIZATION IS 97.65% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 842.0 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 862.3 SECONDS, CPU UTILIZATION IS 97.65% NSERCH= 46 ENERGY= -78.3039776 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0018464 -0.0015717 -0.0076786 2 C 6.0 -0.0010817 0.0029555 -0.0094079 3 H 1.0 0.0105090 -0.0065037 -0.0092744 4 H 1.0 0.0015744 0.0054836 0.0164682 5 H 1.0 -0.0080511 0.0062601 -0.0073429 6 H 1.0 -0.0047970 -0.0066237 0.0172357 MAXIMUM GRADIENT = 0.0172357 RMS GRADIENT = 0.0082585 NSERCH: 46 E= -78.3039776280 GRAD. MAX= 0.0172357 R.M.S.= 0.0082585 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000149318 PREDICTED ENERGY CHANGE WAS -0.0000121910 RATIO= 1.225 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.547423 TRIM/QA LAMBDA FOR NON-TS MODES = -0.12804069 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 47 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0420216228 0.0142557227 -0.2523398429 C 6.0 -1.3636208131 0.0131267301 -0.2505351764 H 1.0 -1.6514000392 -0.6580029675 0.5685515086 H 1.0 -2.0323349735 0.8668089661 -0.3094720234 H 1.0 0.4056373007 0.6569421978 0.5613138648 H 1.0 0.6386059022 -0.8931366491 -0.3182423307 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4056440 * 1.9983672 * 2.2434497 * 1.0987696 * 2 C 1.4056440 * 0.0000000 1.0973308 * 1.0860136 * 2.0503345 * 3 H 1.9983672 * 1.0973308 * 0.0000000 1.8003022 * 2.4414209 * 4 H 2.2434497 * 1.0860136 * 1.8003022 * 0.0000000 2.5973103 * 5 H 1.0987696 * 2.0503345 * 2.4414209 * 2.5973103 * 0.0000000 6 H 1.0879416 * 2.1988200 * 2.4669452 * 3.1986576 1.7973975 * 6 H 1 C 1.0879416 * 2 C 2.1988200 * 3 H 2.4669452 * 4 H 3.1986576 5 H 1.7973975 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 842.0 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 862.3 SECONDS, CPU UTILIZATION IS 97.65% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 260997 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 842.1 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 862.4 SECONDS, CPU UTILIZATION IS 97.64% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4101950015 -78.4101950015 0.003328754 0.004620068 2 1 0 -78.4102746138 -0.0000796123 0.001132269 0.000893219 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4102999843 -0.0000253704 0.000816351 0.000718491 4 3 0 -78.4103013258 -0.0000013415 0.000552608 0.000367691 5 4 0 -78.4103017873 -0.0000004615 0.000211709 0.000242774 6 5 0 -78.4103019689 -0.0000001817 0.000097395 0.000071456 7 6 0 -78.4103019970 -0.0000000281 0.000026607 0.000035976 8 7 0 -78.4103020031 -0.0000000061 0.000008658 0.000009796 9 8 0 -78.4103020037 -0.0000000005 0.000002324 0.000001343 10 9 0 -78.4103020037 -0.0000000000 0.000000473 0.000000165 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.5 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4103020037 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3404598382 TOTAL ELECTRON NUMBER = 16.0000020168 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.54 TOTAL CPU TIME = 846.6 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 868.0 SECONDS, CPU UTILIZATION IS 97.53% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28922 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306059 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589091 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.501857 EV STATE NUMBER 2 ENERGY = 7.668427 EV STATE NUMBER 3 ENERGY = 7.868119 EV MAX ERROR = 6.086E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.902258 EV STATE NUMBER 2 ENERGY = 7.465490 EV STATE NUMBER 3 ENERGY = 7.760081 EV MAX ERROR = 1.647E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.884422 EV STATE NUMBER 2 ENERGY = 7.459462 EV STATE NUMBER 3 ENERGY = 7.754017 EV MAX ERROR = 4.878E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.884016 EV STATE NUMBER 2 ENERGY = 7.458792 EV STATE NUMBER 3 ENERGY = 7.751681 EV MAX ERROR = 2.337E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.884011 EV STATE NUMBER 2 ENERGY = 7.458624 EV STATE NUMBER 3 ENERGY = 7.751051 EV MAX ERROR = 2.517E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.884011 EV STATE NUMBER 2 ENERGY = 7.458609 EV STATE NUMBER 3 ENERGY = 7.750983 EV MAX ERROR = 1.231E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.884011 EV STATE NUMBER 2 ENERGY = 7.458609 EV STATE NUMBER 3 ENERGY = 7.750980 EV MAX ERROR = 1.357E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0024443 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.884011 EV OSCILLATOR STRENGTH = 0.038129 LAMBDA DIAGNOSTIC = 0.846 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.037860 0.013955 6 9 0.050339 -0.004165 7 9 -0.160330 -0.032897 8 9 1.011377 -0.244438 8 11 0.049394 0.007594 7 12 0.037523 0.019488 6 14 0.054466 0.038282 8 14 0.033846 -0.005541 6 19 -0.032754 -0.026855 STATE # 2 ENERGY = 7.458609 EV OSCILLATOR STRENGTH = 0.000873 LAMBDA DIAGNOSTIC = 0.598 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058494 -0.000277 6 9 0.987698 -0.021651 7 9 0.071347 0.007723 8 9 -0.048415 0.009342 8 11 0.073644 0.003805 6 12 -0.049290 -0.001890 8 14 0.030115 -0.019207 6 18 -0.056084 0.002820 STATE # 3 ENERGY = 7.750980 EV OSCILLATOR STRENGTH = 0.002037 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.044575 -0.000670 6 9 0.038933 -0.003068 7 9 -0.104315 0.005259 8 10 -0.985698 0.015889 8 11 -0.040301 0.000416 8 12 -0.086812 0.000148 8 13 0.040090 -0.002342 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4103020037 0.000 1 A -78.3043165290 2.884 0.7285 0.0940 -0.0066 0.0381 2 A -78.1362031462 7.459 -0.0394 -0.0557 0.0115 0.0009 3 A -78.1254587030 7.751 -0.0038 -0.0732 -0.0731 0.0020 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.575 0.0601 -0.0109 -0.1447 0.1570 0.0028 1 -> 3 4.867 0.4178 0.3171 -0.1043 0.5348 0.0341 2 -> 3 0.292 -0.1005 0.0304 -0.0387 0.1119 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3043165290 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.38 TOTAL CPU TIME = 852.0 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 873.4 SECONDS, CPU UTILIZATION IS 97.55% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.710E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 6.097E-04 ITER# 2 ERROR = 1.139E-04 ITER# 3 ERROR = 6.087E-06 ITER# 4 ERROR = 7.243E-07 ITER# 5 ERROR = 4.546E-08 ITER# 6 ERROR = 3.631E-09 ITER# 7 ERROR = 1.906E-10 ITER# 8 ERROR = 4.541E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400080 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.29 TOTAL CPU TIME = 855.3 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 876.7 SECONDS, CPU UTILIZATION IS 97.55% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 855.3 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 876.7 SECONDS, CPU UTILIZATION IS 97.55% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089968 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 860.5 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 881.9 SECONDS, CPU UTILIZATION IS 97.57% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 860.6 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 882.0 SECONDS, CPU UTILIZATION IS 97.57% NSERCH= 47 ENERGY= -78.3043165 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0018291 -0.0012776 -0.0072689 2 C 6.0 -0.0013596 0.0024972 -0.0087927 3 H 1.0 0.0104002 -0.0064116 -0.0098566 4 H 1.0 0.0016910 0.0057051 0.0164487 5 H 1.0 -0.0078033 0.0062391 -0.0078254 6 H 1.0 -0.0047573 -0.0067523 0.0172949 MAXIMUM GRADIENT = 0.0172949 RMS GRADIENT = 0.0082462 NSERCH: 47 E= -78.3043165290 GRAD. MAX= 0.0172949 R.M.S.= 0.0082462 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003389010 PREDICTED ENERGY CHANGE WAS -0.0003376444 RATIO= 1.004 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.114015 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00177538 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 48 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0433818849 0.0163218793 -0.2469229231 C 6.0 -1.3604353514 0.0157475093 -0.2323392524 H 1.0 -1.6788155880 -0.6801623587 0.5553696582 H 1.0 -2.0286649773 0.8676442495 -0.3100339425 H 1.0 0.4276152773 0.6733937033 0.5470068641 H 1.0 0.6358277546 -0.8929509827 -0.3138044044 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4038931 * 2.0235434 * 2.2410067 * 1.0998651 * 2 C 1.4038931 * 0.0000000 1.0982449 * 1.0854931 * 2.0583984 * 3 H 2.0235434 * 1.0982449 * 0.0000000 1.8074909 * 2.5038440 * 4 H 2.2410067 * 1.0854931 * 1.8074909 * 0.0000000 2.6087478 * 5 H 1.0998651 * 2.0583984 * 2.5038440 * 2.6087478 * 0.0000000 6 H 1.0873097 * 2.1948658 * 2.4815955 * 3.1936235 1.7993844 * 6 H 1 C 1.0873097 * 2 C 2.1948658 * 3 H 2.4815955 * 4 H 3.1936235 5 H 1.7993844 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 860.6 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 882.0 SECONDS, CPU UTILIZATION IS 97.57% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 261971 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 860.6 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 882.1 SECONDS, CPU UTILIZATION IS 97.57% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4183695615 -78.4183695615 0.005951101 0.008467389 2 1 0 -78.4186677112 -0.0002981497 0.002226522 0.001791839 3 2 0 -78.4186844546 -0.0000167433 0.000895754 0.000943037 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -78.4187701170 -0.0000856624 0.000614297 0.000815565 5 4 0 -78.4187712202 -0.0000011032 0.000298302 0.000170985 6 5 0 -78.4187713063 -0.0000000861 0.000131884 0.000127891 7 6 0 -78.4187713731 -0.0000000668 0.000057951 0.000047687 8 7 0 -78.4187713821 -0.0000000090 0.000023013 0.000028991 9 8 0 -78.4187713860 -0.0000000039 0.000006797 0.000006528 10 9 0 -78.4187713863 -0.0000000003 0.000001567 0.000000969 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4187713863 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3408198629 TOTAL ELECTRON NUMBER = 15.9999948934 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.00 TOTAL CPU TIME = 864.6 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 886.1 SECONDS, CPU UTILIZATION IS 97.58% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28941 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306230 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589262 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.750897 EV STATE NUMBER 2 ENERGY = 7.786269 EV STATE NUMBER 3 ENERGY = 7.998226 EV MAX ERROR = 6.365E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.131621 EV STATE NUMBER 2 ENERGY = 7.582035 EV STATE NUMBER 3 ENERGY = 7.889282 EV MAX ERROR = 1.682E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.113024 EV STATE NUMBER 2 ENERGY = 7.576092 EV STATE NUMBER 3 ENERGY = 7.882852 EV MAX ERROR = 5.795E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.112614 EV STATE NUMBER 2 ENERGY = 7.575651 EV STATE NUMBER 3 ENERGY = 7.879540 EV MAX ERROR = 4.192E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.112609 EV STATE NUMBER 2 ENERGY = 7.575576 EV STATE NUMBER 3 ENERGY = 7.878362 EV MAX ERROR = 4.962E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.112609 EV STATE NUMBER 2 ENERGY = 7.575567 EV STATE NUMBER 3 ENERGY = 7.878219 EV MAX ERROR = 3.384E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.112609 EV STATE NUMBER 2 ENERGY = 7.575566 EV STATE NUMBER 3 ENERGY = 7.878213 EV MAX ERROR = 1.134E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0022556 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.112609 EV OSCILLATOR STRENGTH = 0.042325 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.037492 0.013977 6 9 -0.052565 0.002674 7 9 -0.160968 -0.032616 8 9 -1.007136 0.228140 4 10 0.031288 0.022414 8 11 0.049287 0.006881 7 12 0.038370 0.018623 6 14 -0.056297 -0.039028 8 14 -0.032162 0.005247 6 19 0.034166 0.027646 STATE # 2 ENERGY = 7.575566 EV OSCILLATOR STRENGTH = 0.000513 LAMBDA DIAGNOSTIC = 0.605 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.059037 -0.000107 6 9 -0.981056 0.020907 7 9 0.126765 0.005239 8 9 0.041514 -0.006604 8 10 -0.038890 0.000147 8 11 0.086649 0.003667 6 12 0.050977 0.002277 6 18 -0.055825 0.003077 STATE # 3 ENERGY = 7.878213 EV OSCILLATOR STRENGTH = 0.002810 LAMBDA DIAGNOSTIC = 0.555 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.045692 -0.000377 6 9 0.066484 -0.004290 7 9 0.176367 -0.007976 8 10 -0.969181 0.015144 8 11 0.071762 -0.000741 8 12 -0.113677 -0.000183 8 13 -0.035762 0.002035 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4187713863 0.000 1 A -78.3043850957 3.113 0.7398 0.0861 -0.0193 0.0423 2 A -78.1403744292 7.576 -0.0190 -0.0486 0.0070 0.0005 3 A -78.1292523697 7.878 0.0353 0.0903 0.0719 0.0028 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.463 0.0435 -0.0188 -0.1315 0.1398 0.0021 1 -> 3 4.766 -0.4018 -0.3215 0.1471 0.5352 0.0334 2 -> 3 0.303 0.1040 -0.0519 0.0547 0.1285 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3043850957 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.45 TOTAL CPU TIME = 870.1 ( 14.5 MIN) TOTAL WALL CLOCK TIME= 891.5 SECONDS, CPU UTILIZATION IS 97.59% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.534E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.461E-04 ITER# 2 ERROR = 1.788E-05 ITER# 3 ERROR = 1.936E-06 ITER# 4 ERROR = 7.909E-08 ITER# 5 ERROR = 1.960E-08 ITER# 6 ERROR = 4.715E-10 ITER# 7 ERROR = 4.558E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400270 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.03 TOTAL CPU TIME = 873.1 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 894.6 SECONDS, CPU UTILIZATION IS 97.60% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 873.1 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 894.6 SECONDS, CPU UTILIZATION IS 97.60% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090199 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 878.3 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 899.8 SECONDS, CPU UTILIZATION IS 97.61% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 878.4 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 899.9 SECONDS, CPU UTILIZATION IS 97.61% NSERCH= 48 ENERGY= -78.3043851 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0020364 -0.0020966 -0.0076640 2 C 6.0 -0.0008524 0.0031089 -0.0085729 3 H 1.0 0.0093068 -0.0073414 -0.0098162 4 H 1.0 0.0018075 0.0057975 0.0165036 5 H 1.0 -0.0070796 0.0068704 -0.0080061 6 H 1.0 -0.0052188 -0.0063388 0.0175557 MAXIMUM GRADIENT = 0.0175557 RMS GRADIENT = 0.0082809 NSERCH: 48 E= -78.3043850957 GRAD. MAX= 0.0175557 R.M.S.= 0.0082809 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000685667 PREDICTED ENERGY CHANGE WAS -0.0000815209 RATIO= 0.841 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.218082 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00865238 TRIM/QA STEP HAS LENGTH = 0.141421 RADIUS OF STEP TAKEN= 0.14142 CURRENT TRUST RADIUS= 0.14142 BEGINNING GEOMETRY SEARCH POINT NSERCH= 49 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0410483588 0.0131753684 -0.2531743576 C 6.0 -1.3645769204 0.0116404463 -0.2563338214 H 1.0 -1.6424089826 -0.6475278319 0.5760786800 H 1.0 -2.0341107460 0.8652870232 -0.3124782841 H 1.0 0.3980296418 0.6487740121 0.5687154981 H 1.0 0.6409276484 -0.8913550180 -0.3235317149 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4056297 * 1.9895271 * 2.2440803 * 1.0986010 * 2 C 1.4056297 * 0.0000000 1.0975446 * 1.0863426 * 2.0477860 * 3 H 1.9895271 * 1.0975446 * 0.0000000 1.7976575 * 2.4174041 * 4 H 2.2440803 * 1.0863426 * 1.7976575 * 0.0000000 2.5958982 * 5 H 1.0986010 * 2.0477860 * 2.4174041 * 2.5958982 * 0.0000000 6 H 1.0876491 * 2.2004465 * 2.4662475 * 3.2002725 1.7964136 * 6 H 1 C 1.0876491 * 2 C 2.2004465 * 3 H 2.4662475 * 4 H 3.2002725 5 H 1.7964136 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 878.4 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 899.9 SECONDS, CPU UTILIZATION IS 97.61% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 261631 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 878.4 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 899.9 SECONDS, CPU UTILIZATION IS 97.61% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4058279055 -78.4058279055 0.008177933 0.011311444 2 1 0 -78.4063936743 -0.0005657689 0.003259270 0.002522077 3 2 0 -78.4064270250 -0.0000333507 0.001361485 0.001346091 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -78.4064368771 -0.0000098521 0.000552005 0.000616323 5 4 0 -78.4064383825 -0.0000015053 0.000486276 0.000253589 6 5 0 -78.4064384529 -0.0000000705 0.000181565 0.000309244 7 6 0 -78.4064387799 -0.0000003269 0.000057584 0.000063870 8 7 0 -78.4064388068 -0.0000000269 0.000045936 0.000048068 9 8 0 -78.4064388194 -0.0000000126 0.000007590 0.000006681 10 9 0 -78.4064388197 -0.0000000003 0.000001428 0.000000758 11 10 0 -78.4064388197 -0.0000000000 0.000000210 0.000000174 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.5 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4064388197 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3404072523 TOTAL ELECTRON NUMBER = 16.0000091860 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.57 TOTAL CPU TIME = 883.0 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 904.5 SECONDS, CPU UTILIZATION IS 97.62% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28921 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306050 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589082 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.374779 EV STATE NUMBER 2 ENERGY = 7.624444 EV STATE NUMBER 3 ENERGY = 7.805923 EV MAX ERROR = 5.956E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.785717 EV STATE NUMBER 2 ENERGY = 7.421009 EV STATE NUMBER 3 ENERGY = 7.698139 EV MAX ERROR = 1.617E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.768332 EV STATE NUMBER 2 ENERGY = 7.414797 EV STATE NUMBER 3 ENERGY = 7.692150 EV MAX ERROR = 4.579E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.767928 EV STATE NUMBER 2 ENERGY = 7.414003 EV STATE NUMBER 3 ENERGY = 7.690067 EV MAX ERROR = 1.880E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.767924 EV STATE NUMBER 2 ENERGY = 7.413786 EV STATE NUMBER 3 ENERGY = 7.689569 EV MAX ERROR = 1.934E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.767924 EV STATE NUMBER 2 ENERGY = 7.413769 EV STATE NUMBER 3 ENERGY = 7.689521 EV MAX ERROR = 8.206E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0023582 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.767924 EV OSCILLATOR STRENGTH = 0.035775 LAMBDA DIAGNOSTIC = 0.845 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.037686 0.013807 6 9 0.047712 -0.005034 7 9 -0.158821 -0.032903 8 9 -1.014064 0.253363 8 11 -0.049357 -0.007745 7 12 0.037160 0.019822 6 14 0.053242 0.037673 8 14 -0.034105 0.005691 6 19 0.031963 0.026329 STATE # 2 ENERGY = 7.413769 EV OSCILLATOR STRENGTH = 0.001054 LAMBDA DIAGNOSTIC = 0.595 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.058310 -0.000360 5 9 0.031445 -0.000422 6 9 0.989482 -0.021933 7 9 0.044160 0.008848 8 9 0.050326 -0.010281 8 11 -0.070078 -0.003791 6 12 -0.048667 -0.001758 8 14 -0.030617 0.019259 6 18 -0.056032 0.002726 STATE # 3 ENERGY = 7.689521 EV OSCILLATOR STRENGTH = 0.001902 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.044101 -0.000720 7 9 0.080178 -0.004356 8 10 -0.989360 0.016157 8 12 -0.079058 0.000245 8 13 -0.042035 0.002457 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4064388197 0.000 1 A -78.3047194918 2.768 0.7197 0.0976 -0.0016 0.0358 2 A -78.1339878001 7.414 -0.0460 -0.0592 0.0135 0.0011 3 A -78.1238541139 7.690 -0.0043 0.0655 0.0761 0.0019 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.646 0.0663 -0.0071 -0.1515 0.1655 0.0031 1 -> 3 4.922 -0.4241 -0.3171 0.0888 0.5369 0.0348 2 -> 3 0.276 0.1004 -0.0228 0.0317 0.1077 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3047194918 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.13 TOTAL CPU TIME = 888.1 ( 14.8 MIN) TOTAL WALL CLOCK TIME= 909.8 SECONDS, CPU UTILIZATION IS 97.62% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.778E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 8.487E-04 ITER# 2 ERROR = 1.223E-04 ITER# 3 ERROR = 6.598E-06 ITER# 4 ERROR = 8.344E-07 ITER# 5 ERROR = 6.925E-08 ITER# 6 ERROR = 5.694E-09 ITER# 7 ERROR = 2.063E-10 ITER# 8 ERROR = 4.860E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400070 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.28 TOTAL CPU TIME = 891.4 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 913.1 SECONDS, CPU UTILIZATION IS 97.63% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 891.4 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 913.1 SECONDS, CPU UTILIZATION IS 97.63% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089748 WORDS. STEP CPU TIME = 5.21 TOTAL CPU TIME = 896.6 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 918.3 SECONDS, CPU UTILIZATION IS 97.64% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 896.7 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 918.4 SECONDS, CPU UTILIZATION IS 97.64% NSERCH= 49 ENERGY= -78.3047195 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0017177 -0.0013890 -0.0074325 2 C 6.0 -0.0012246 0.0024721 -0.0090523 3 H 1.0 0.0106703 -0.0063454 -0.0096656 4 H 1.0 0.0015932 0.0057658 0.0164743 5 H 1.0 -0.0080532 0.0061552 -0.0076421 6 H 1.0 -0.0047034 -0.0066587 0.0173183 MAXIMUM GRADIENT = 0.0173183 RMS GRADIENT = 0.0082729 NSERCH: 49 E= -78.3047194918 GRAD. MAX= 0.0173183 R.M.S.= 0.0082729 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003343961 PREDICTED ENERGY CHANGE WAS -0.0003347032 RATIO= 0.999 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.059669 RADIUS OF STEP TAKEN= 0.05967 CURRENT TRUST RADIUS= 0.28284 BEGINNING GEOMETRY SEARCH POINT NSERCH= 50 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0416775755 0.0144075738 -0.2488913594 C 6.0 -1.3632452572 0.0130191602 -0.2462194380 H 1.0 -1.6578412956 -0.6607768890 0.5676183704 H 1.0 -2.0319825745 0.8659233688 -0.3123662061 H 1.0 0.4115114644 0.6592089315 0.5599087954 H 1.0 0.6387890874 -0.8917881453 -0.3207741624 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4049261 * 2.0027298 * 2.2425821 * 1.0985006 * 2 C 1.4049261 * 0.0000000 1.0968682 * 1.0858317 * 2.0535738 * 3 H 2.0027298 * 1.0968682 * 0.0000000 1.8014350 * 2.4545148 * 4 H 2.2425821 * 1.0858317 * 1.8014350 * 0.0000000 2.6027404 * 5 H 1.0985006 * 2.0535738 * 2.4545148 * 2.6027404 * 0.0000000 6 H 1.0876121 * 2.1982666 * 2.4732809 * 3.1972866 1.7980127 * 6 H 1 C 1.0876121 * 2 C 2.1982666 * 3 H 2.4732809 * 4 H 3.1972866 5 H 1.7980127 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 896.7 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 918.4 SECONDS, CPU UTILIZATION IS 97.64% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 261468 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 896.7 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 918.4 SECONDS, CPU UTILIZATION IS 97.64% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4115922583 -78.4115922583 0.003394256 0.005220132 2 1 0 -78.4116915652 -0.0000993069 0.001228514 0.001015253 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4117429696 -0.0000514044 0.000892090 0.000789274 4 3 0 -78.4117444433 -0.0000014737 0.000550764 0.000420654 5 4 0 -78.4117449854 -0.0000005421 0.000203383 0.000203183 6 5 0 -78.4117451095 -0.0000001241 0.000104939 0.000086987 7 6 0 -78.4117451429 -0.0000000334 0.000024097 0.000032365 8 7 0 -78.4117451477 -0.0000000048 0.000008823 0.000009592 9 8 0 -78.4117451482 -0.0000000005 0.000002406 0.000001561 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4117451482 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3408751403 TOTAL ELECTRON NUMBER = 16.0000050047 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.96 TOTAL CPU TIME = 900.7 ( 15.0 MIN) TOTAL WALL CLOCK TIME= 922.4 SECONDS, CPU UTILIZATION IS 97.64% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28927 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306104 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589136 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.531744 EV STATE NUMBER 2 ENERGY = 7.691228 EV STATE NUMBER 3 ENERGY = 7.892042 EV MAX ERROR = 6.136E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.929745 EV STATE NUMBER 2 ENERGY = 7.487320 EV STATE NUMBER 3 ENERGY = 7.784216 EV MAX ERROR = 1.643E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.911873 EV STATE NUMBER 2 ENERGY = 7.481220 EV STATE NUMBER 3 ENERGY = 7.778187 EV MAX ERROR = 4.868E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.911472 EV STATE NUMBER 2 ENERGY = 7.480575 EV STATE NUMBER 3 ENERGY = 7.775811 EV MAX ERROR = 2.476E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.911468 EV STATE NUMBER 2 ENERGY = 7.480417 EV STATE NUMBER 3 ENERGY = 7.775137 EV MAX ERROR = 2.724E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.911468 EV STATE NUMBER 2 ENERGY = 7.480402 EV STATE NUMBER 3 ENERGY = 7.775063 EV MAX ERROR = 1.398E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.911468 EV STATE NUMBER 2 ENERGY = 7.480402 EV STATE NUMBER 3 ENERGY = 7.775060 EV MAX ERROR = 1.372E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0023073 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.911468 EV OSCILLATOR STRENGTH = 0.038506 LAMBDA DIAGNOSTIC = 0.846 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.037531 0.013880 6 9 0.050051 -0.003920 7 9 -0.159398 -0.032868 8 9 1.011026 -0.242307 4 10 -0.030093 -0.022123 8 11 0.049455 0.007397 7 12 0.037602 0.019258 6 14 0.054583 0.038338 8 14 0.033226 -0.005477 6 19 0.032992 0.026994 STATE # 2 ENERGY = 7.480402 EV OSCILLATOR STRENGTH = 0.000831 LAMBDA DIAGNOSTIC = 0.600 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058635 0.000269 6 9 -0.986968 0.021607 7 9 -0.078296 -0.007373 8 9 0.047084 -0.008900 8 10 -0.030439 -0.000086 8 11 -0.076597 -0.003719 6 12 0.049621 0.002017 8 14 -0.030053 0.019084 6 18 0.056020 -0.002889 STATE # 3 ENERGY = 7.775060 EV OSCILLATOR STRENGTH = 0.002097 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.044985 -0.000601 6 9 0.040820 -0.003133 7 9 -0.109285 0.005388 8 10 -0.984928 0.015768 8 11 -0.040083 0.000422 8 12 -0.088848 0.000107 8 13 0.039401 -0.002296 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4117451482 0.000 1 A -78.3047506714 2.911 0.7288 0.0932 -0.0075 0.0385 2 A -78.1368454125 7.480 0.0363 0.0556 -0.0112 0.0008 3 A -78.1260169330 7.775 -0.0063 -0.0738 -0.0743 0.0021 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.569 -0.0591 0.0112 0.1450 0.1570 0.0028 1 -> 3 4.864 0.4144 0.3194 -0.1059 0.5338 0.0340 2 -> 3 0.295 0.1031 -0.0327 0.0394 0.1152 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3047506714 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.50 TOTAL CPU TIME = 906.2 ( 15.1 MIN) TOTAL WALL CLOCK TIME= 928.5 SECONDS, CPU UTILIZATION IS 97.60% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.597E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.713E-04 ITER# 2 ERROR = 1.099E-04 ITER# 3 ERROR = 5.963E-06 ITER# 4 ERROR = 7.062E-07 ITER# 5 ERROR = 4.152E-08 ITER# 6 ERROR = 3.237E-09 ITER# 7 ERROR = 1.887E-10 ITER# 8 ERROR = 4.483E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400130 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.27 TOTAL CPU TIME = 909.5 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 931.7 SECONDS, CPU UTILIZATION IS 97.61% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 909.5 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 931.7 SECONDS, CPU UTILIZATION IS 97.61% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090089 WORDS. STEP CPU TIME = 5.22 TOTAL CPU TIME = 914.7 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 937.0 SECONDS, CPU UTILIZATION IS 97.63% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 914.8 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 937.1 SECONDS, CPU UTILIZATION IS 97.63% NSERCH= 50 ENERGY= -78.3047507 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0020076 -0.0014056 -0.0070540 2 C 6.0 -0.0016046 0.0024575 -0.0086259 3 H 1.0 0.0103724 -0.0064037 -0.0100878 4 H 1.0 0.0017767 0.0057110 0.0164748 5 H 1.0 -0.0076971 0.0062704 -0.0080381 6 H 1.0 -0.0048550 -0.0066297 0.0173309 MAXIMUM GRADIENT = 0.0173309 RMS GRADIENT = 0.0082576 NSERCH: 50 E= -78.3047506714 GRAD. MAX= 0.0173309 R.M.S.= 0.0082576 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000311795 PREDICTED ENERGY CHANGE WAS -0.0000269319 RATIO= 1.158 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.169520 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01305802 TRIM/QA STEP HAS LENGTH = 0.084385 RADIUS OF STEP TAKEN= 0.08439 CURRENT TRUST RADIUS= 0.08439 BEGINNING GEOMETRY SEARCH POINT NSERCH= 51 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0423994422 0.0161874513 -0.2429949579 C 6.0 -1.3606663351 0.0148876935 -0.2312772904 H 1.0 -1.6808269922 -0.6790069484 0.5566259956 H 1.0 -2.0292675040 0.8663340591 -0.3133370546 H 1.0 0.4310464624 0.6733701767 0.5482579663 H 1.0 0.6362239267 -0.8917784322 -0.3179986590 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4031153 * 2.0229183 * 2.2404243 * 1.0995530 * 2 C 1.4031153 * 0.0000000 1.0976266 * 1.0856898 * 2.0619188 * 3 H 2.0229183 * 1.0976266 * 0.0000000 1.8072978 * 2.5077885 * 4 H 2.2404243 * 1.0856898 * 1.8072978 * 0.0000000 2.6139483 * 5 H 1.0995530 * 2.0619188 * 2.5077885 * 2.6139483 * 0.0000000 6 H 1.0874995 * 2.1947972 * 2.4857524 * 3.1930903 1.8006078 * 6 H 1 C 1.0874995 * 2 C 2.1947972 * 3 H 2.4857524 * 4 H 3.1930903 5 H 1.8006078 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 914.8 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 937.1 SECONDS, CPU UTILIZATION IS 97.63% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262245 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 914.8 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 937.1 SECONDS, CPU UTILIZATION IS 97.63% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4185554884 -78.4185554884 0.004987102 0.007296707 2 1 0 -78.4187618802 -0.0002063918 0.001743013 0.001533221 3 2 0 -78.4187729315 -0.0000110514 0.000678910 0.000784633 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -78.4188720062 -0.0000990747 0.000522021 0.000823376 5 4 0 -78.4188729811 -0.0000009749 0.000164922 0.000151212 6 5 0 -78.4188730477 -0.0000000666 0.000096840 0.000083354 7 6 0 -78.4188730737 -0.0000000260 0.000021139 0.000031002 8 7 0 -78.4188730768 -0.0000000032 0.000016128 0.000012351 9 8 0 -78.4188730780 -0.0000000012 0.000006660 0.000007365 10 9 0 -78.4188730782 -0.0000000002 0.000001335 0.000001046 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4188730782 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3411117448 TOTAL ELECTRON NUMBER = 16.0000019668 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.01 TOTAL CPU TIME = 918.8 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 941.1 SECONDS, CPU UTILIZATION IS 97.64% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28937 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306194 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589226 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.738879 EV STATE NUMBER 2 ENERGY = 7.791243 EV STATE NUMBER 3 ENERGY = 8.000504 EV MAX ERROR = 6.370E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.120731 EV STATE NUMBER 2 ENERGY = 7.586134 EV STATE NUMBER 3 ENERGY = 7.891940 EV MAX ERROR = 1.669E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.102254 EV STATE NUMBER 2 ENERGY = 7.580049 EV STATE NUMBER 3 ENERGY = 7.885598 EV MAX ERROR = 5.633E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.101852 EV STATE NUMBER 2 ENERGY = 7.579584 EV STATE NUMBER 3 ENERGY = 7.882383 EV MAX ERROR = 3.989E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.101847 EV STATE NUMBER 2 ENERGY = 7.579501 EV STATE NUMBER 3 ENERGY = 7.881251 EV MAX ERROR = 4.761E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.101847 EV STATE NUMBER 2 ENERGY = 7.579490 EV STATE NUMBER 3 ENERGY = 7.881108 EV MAX ERROR = 3.386E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.101847 EV STATE NUMBER 2 ENERGY = 7.579490 EV STATE NUMBER 3 ENERGY = 7.881102 EV MAX ERROR = 1.205E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0021068 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.101847 EV OSCILLATOR STRENGTH = 0.041893 LAMBDA DIAGNOSTIC = 0.848 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.037135 -0.013877 6 9 0.052128 -0.002582 7 9 0.159431 0.032647 8 9 1.007567 -0.228678 4 10 0.031295 0.022447 8 11 -0.049308 -0.006773 7 12 -0.038240 -0.018462 6 14 0.056031 0.038933 8 14 0.031680 -0.005237 6 19 -0.034211 -0.027709 STATE # 2 ENERGY = 7.579490 EV OSCILLATOR STRENGTH = 0.000502 LAMBDA DIAGNOSTIC = 0.606 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.059075 -0.000119 6 9 -0.980179 0.020954 7 9 0.131694 0.005037 8 9 0.040489 -0.006294 8 10 -0.038669 0.000120 8 11 0.088931 0.003580 6 12 0.051079 0.002378 6 18 -0.055646 0.003145 STATE # 3 ENERGY = 7.881102 EV OSCILLATOR STRENGTH = 0.002740 LAMBDA DIAGNOSTIC = 0.555 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.045932 -0.000354 6 9 -0.065753 0.004194 7 9 -0.166876 0.007553 8 10 0.971693 -0.015164 8 11 -0.063441 0.000675 8 12 0.112344 0.000162 8 13 -0.035757 0.002065 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4188730782 0.000 1 A -78.3048822855 3.102 -0.7372 -0.0867 0.0166 0.0419 2 A -78.1403319330 7.579 -0.0164 -0.0487 0.0079 0.0005 3 A -78.1292479061 7.881 -0.0312 -0.0882 -0.0737 0.0027 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.478 -0.0467 0.0176 0.1324 0.1415 0.0022 1 -> 3 4.779 -0.4009 -0.3240 0.1404 0.5343 0.0334 2 -> 3 0.302 -0.1079 0.0537 -0.0531 0.1318 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3048822855 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.48 TOTAL CPU TIME = 924.3 ( 15.4 MIN) TOTAL WALL CLOCK TIME= 946.6 SECONDS, CPU UTILIZATION IS 97.65% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.435E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.571E-04 ITER# 2 ERROR = 3.856E-05 ITER# 3 ERROR = 5.099E-06 ITER# 4 ERROR = 6.111E-07 ITER# 5 ERROR = 2.340E-08 ITER# 6 ERROR = 7.722E-10 ITER# 7 ERROR = 9.932E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400230 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.08 TOTAL CPU TIME = 927.4 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 949.7 SECONDS, CPU UTILIZATION IS 97.66% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 927.4 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 949.7 SECONDS, CPU UTILIZATION IS 97.66% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090672 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 932.6 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 954.9 SECONDS, CPU UTILIZATION IS 97.67% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 932.7 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 955.0 SECONDS, CPU UTILIZATION IS 97.67% NSERCH= 51 ENERGY= -78.3048823 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0018239 -0.0018704 -0.0073498 2 C 6.0 -0.0009695 0.0027868 -0.0085042 3 H 1.0 0.0094958 -0.0071612 -0.0100708 4 H 1.0 0.0017778 0.0059249 0.0165308 5 H 1.0 -0.0070213 0.0068838 -0.0081192 6 H 1.0 -0.0051067 -0.0065638 0.0175131 MAXIMUM GRADIENT = 0.0175131 RMS GRADIENT = 0.0082824 NSERCH: 51 E= -78.3048822855 GRAD. MAX= 0.0175131 R.M.S.= 0.0082824 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001316142 PREDICTED ENERGY CHANGE WAS -0.0001392018 RATIO= 0.945 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.200247 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00291872 TRIM/QA STEP HAS LENGTH = 0.168770 RADIUS OF STEP TAKEN= 0.16877 CURRENT TRUST RADIUS= 0.16877 BEGINNING GEOMETRY SEARCH POINT NSERCH= 52 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0404167113 0.0127200930 -0.2531916262 C 6.0 -1.3647594004 0.0105889805 -0.2588629544 H 1.0 -1.6382819688 -0.6405933958 0.5817292644 H 1.0 -2.0354531445 0.8636466166 -0.3159932170 H 1.0 0.3941841161 0.6432951769 0.5741322992 H 1.0 0.6428026864 -0.8896634712 -0.3285377660 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4051892 * 1.9854321 * 2.2443831 * 1.0987453 * 2 C 1.4051892 * 0.0000000 1.0979291 * 1.0866468 * 2.0464800 * 3 H 1.9854321 * 1.0979291 * 0.0000000 1.7962151 * 2.4040270 * 4 H 2.2443831 * 1.0866468 * 1.7962151 * 0.0000000 2.5969242 * 5 H 1.0987453 * 2.0464800 * 2.4040270 * 2.5969242 * 0.0000000 6 H 1.0875854 * 2.2012757 * 2.4685966 * 3.2011417 1.7962702 * 6 H 1 C 1.0875854 * 2 C 2.2012757 * 3 H 2.4685966 * 4 H 3.2011417 5 H 1.7962702 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 932.7 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 955.0 SECONDS, CPU UTILIZATION IS 97.67% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262136 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 932.7 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 955.0 SECONDS, CPU UTILIZATION IS 97.67% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4031198729 -78.4031198729 0.009465945 0.013868937 2 1 0 -78.4038894015 -0.0007695287 0.003643844 0.003024181 3 2 0 -78.4039332209 -0.0000438194 0.001468064 0.001656676 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -78.4039421574 -0.0000089365 0.000479649 0.000618074 5 4 0 -78.4039438535 -0.0000016961 0.000202856 0.000153477 6 5 0 -78.4039440750 -0.0000002215 0.000127150 0.000104815 7 6 0 -78.4039441378 -0.0000000628 0.000060653 0.000052842 8 7 0 -78.4039441557 -0.0000000179 0.000040924 0.000034104 9 8 0 -78.4039441618 -0.0000000061 0.000009341 0.000011185 10 9 0 -78.4039441625 -0.0000000006 0.000001771 0.000000932 11 10 0 -78.4039441625 -0.0000000000 0.000000293 0.000000216 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.5 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4039441625 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3403445048 TOTAL ELECTRON NUMBER = 16.0000151579 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.54 TOTAL CPU TIME = 937.3 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 959.6 SECONDS, CPU UTILIZATION IS 97.68% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28923 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306068 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589100 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.285921 EV STATE NUMBER 2 ENERGY = 7.598095 EV STATE NUMBER 3 ENERGY = 7.764032 EV MAX ERROR = 5.870E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.704456 EV STATE NUMBER 2 ENERGY = 7.394085 EV STATE NUMBER 3 ENERGY = 7.656297 EV MAX ERROR = 1.592E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.687417 EV STATE NUMBER 2 ENERGY = 7.387723 EV STATE NUMBER 3 ENERGY = 7.650343 EV MAX ERROR = 4.507E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.687014 EV STATE NUMBER 2 ENERGY = 7.386855 EV STATE NUMBER 3 ENERGY = 7.648390 EV MAX ERROR = 1.651E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.687010 EV STATE NUMBER 2 ENERGY = 7.386607 EV STATE NUMBER 3 ENERGY = 7.647959 EV MAX ERROR = 1.645E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.687010 EV STATE NUMBER 2 ENERGY = 7.386590 EV STATE NUMBER 3 ENERGY = 7.647920 EV MAX ERROR = 6.487E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0022186 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.687010 EV OSCILLATOR STRENGTH = 0.034068 LAMBDA DIAGNOSTIC = 0.845 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.037447 0.013662 6 9 0.045868 -0.005577 7 9 0.157083 0.032871 8 9 -1.016179 0.259932 8 11 -0.049370 -0.007775 7 12 -0.036904 -0.019982 6 14 0.052332 0.037227 8 14 -0.034044 0.005802 6 19 0.031439 0.025979 STATE # 2 ENERGY = 7.386590 EV OSCILLATOR STRENGTH = 0.001129 LAMBDA DIAGNOSTIC = 0.593 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058234 0.000412 5 9 -0.034146 0.000498 6 9 -0.989993 0.022115 7 9 0.030692 0.009403 8 9 -0.050738 0.010600 8 11 0.069233 0.003749 6 12 0.048363 0.001709 8 14 0.031044 -0.019206 6 18 0.055901 -0.002699 STATE # 3 ENERGY = 7.647920 EV OSCILLATOR STRENGTH = 0.001888 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.043886 0.000709 7 9 -0.067862 0.003886 8 10 -0.990874 0.016321 8 12 -0.074807 0.000293 8 13 0.043016 -0.002518 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4039441625 0.000 1 A -78.3051983506 2.687 0.7124 0.1000 0.0009 0.0341 2 A -78.1324919795 7.387 0.0480 0.0610 -0.0146 0.0011 3 A -78.1228882762 7.648 -0.0078 0.0612 0.0792 0.0019 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.700 -0.0693 0.0052 0.1555 0.1703 0.0033 1 -> 3 4.961 -0.4284 -0.3182 0.0805 0.5397 0.0354 2 -> 3 0.261 -0.1013 0.0198 -0.0284 0.1070 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3051983506 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.20 TOTAL CPU TIME = 942.5 ( 15.7 MIN) TOTAL WALL CLOCK TIME= 964.8 SECONDS, CPU UTILIZATION IS 97.69% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.789E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 9.874E-04 ITER# 2 ERROR = 1.239E-04 ITER# 3 ERROR = 6.961E-06 ITER# 4 ERROR = 9.149E-07 ITER# 5 ERROR = 8.664E-08 ITER# 6 ERROR = 6.829E-09 ITER# 7 ERROR = 2.159E-10 ITER# 8 ERROR = 5.151E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400090 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.33 TOTAL CPU TIME = 945.8 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 968.1 SECONDS, CPU UTILIZATION IS 97.70% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 945.8 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 968.1 SECONDS, CPU UTILIZATION IS 97.70% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089594 WORDS. STEP CPU TIME = 5.24 TOTAL CPU TIME = 951.0 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 973.3 SECONDS, CPU UTILIZATION IS 97.71% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 951.1 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 973.4 SECONDS, CPU UTILIZATION IS 97.71% NSERCH= 52 ENERGY= -78.3051984 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0015059 -0.0014708 -0.0076878 2 C 6.0 -0.0009027 0.0024954 -0.0093332 3 H 1.0 0.0107429 -0.0064458 -0.0094397 4 H 1.0 0.0014795 0.0058785 0.0165331 5 H 1.0 -0.0081763 0.0062494 -0.0074277 6 H 1.0 -0.0046493 -0.0067066 0.0173553 MAXIMUM GRADIENT = 0.0173553 RMS GRADIENT = 0.0083090 NSERCH: 52 E= -78.3051983506 GRAD. MAX= 0.0173553 R.M.S.= 0.0083090 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003160651 PREDICTED ENERGY CHANGE WAS -0.0003067622 RATIO= 1.030 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.193797 RADIUS OF STEP TAKEN= 0.19380 CURRENT TRUST RADIUS= 0.33754 BEGINNING GEOMETRY SEARCH POINT NSERCH= 53 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0419042858 0.0172415390 -0.2385550613 C 6.0 -1.3601228557 0.0146652550 -0.2248217980 H 1.0 -1.6895815397 -0.6828132818 0.5556268757 H 1.0 -2.0287882086 0.8651334418 -0.3179095944 H 1.0 0.4390886375 0.6761016434 0.5466255438 H 1.0 0.6364086807 -0.8903345974 -0.3216899658 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4020968 * 2.0294937 * 2.2389697 * 1.0992546 * 2 C 1.4020968 * 0.0000000 1.0973238 * 1.0858521 * 2.0663473 * 3 H 2.0294937 * 1.0973238 * 0.0000000 1.8094934 * 2.5254638 * 4 H 2.2389697 * 1.0858521 * 1.8094934 * 0.0000000 2.6217494 * 5 H 1.0992546 * 2.0663473 * 2.5254638 * 2.6217494 * 0.0000000 6 H 1.0881366 * 2.1942075 * 2.4945902 * 3.1913879 1.8018406 * 6 H 1 C 1.0881366 * 2 C 2.1942075 * 3 H 2.4945902 * 4 H 3.1913879 5 H 1.8018406 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 951.1 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 973.4 SECONDS, CPU UTILIZATION IS 97.71% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262450 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 951.2 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 973.5 SECONDS, CPU UTILIZATION IS 97.71% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4194071976 -78.4194071976 0.010888249 0.016544044 2 1 0 -78.4204551868 -0.0010479892 0.003871918 0.003440359 3 2 0 -78.4205095293 -0.0000543424 0.001661949 0.001817957 4 3 0 -78.4205220935 -0.0000125643 0.000620123 0.000404022 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -78.4206501042 -0.0001280106 0.000612808 0.000669142 6 5 0 -78.4206506129 -0.0000005087 0.000621377 0.000451425 7 6 0 -78.4206510505 -0.0000004376 0.000218783 0.000306822 8 7 0 -78.4206513985 -0.0000003480 0.000024802 0.000030822 9 8 0 -78.4206514034 -0.0000000049 0.000015535 0.000017448 10 9 0 -78.4206514051 -0.0000000017 0.000006149 0.000005473 11 10 0 -78.4206514053 -0.0000000002 0.000001222 0.000000813 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4206514053 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3413394672 TOTAL ELECTRON NUMBER = 16.0000086378 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.07 TOTAL CPU TIME = 955.2 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 977.5 SECONDS, CPU UTILIZATION IS 97.72% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28953 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306338 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589370 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.773818 EV STATE NUMBER 2 ENERGY = 7.815368 EV STATE NUMBER 3 ENERGY = 8.027585 EV MAX ERROR = 6.431E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.152886 EV STATE NUMBER 2 ENERGY = 7.608905 EV STATE NUMBER 3 ENERGY = 7.918981 EV MAX ERROR = 1.659E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.134393 EV STATE NUMBER 2 ENERGY = 7.602663 EV STATE NUMBER 3 ENERGY = 7.912549 EV MAX ERROR = 5.865E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.133995 EV STATE NUMBER 2 ENERGY = 7.602219 EV STATE NUMBER 3 ENERGY = 7.909061 EV MAX ERROR = 4.392E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.133990 EV STATE NUMBER 2 ENERGY = 7.602145 EV STATE NUMBER 3 ENERGY = 7.907816 EV MAX ERROR = 5.008E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.133989 EV STATE NUMBER 2 ENERGY = 7.602136 EV STATE NUMBER 3 ENERGY = 7.907658 EV MAX ERROR = 4.159E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.133989 EV STATE NUMBER 2 ENERGY = 7.602135 EV STATE NUMBER 3 ENERGY = 7.907650 EV MAX ERROR = 1.378E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0018627 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.133989 EV OSCILLATOR STRENGTH = 0.042234 LAMBDA DIAGNOSTIC = 0.848 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.036609 -0.013750 6 9 0.052580 -0.002084 7 9 0.157529 0.032598 8 9 1.007331 -0.226390 4 10 0.031595 0.022559 8 11 0.049102 0.006471 7 12 0.038157 0.018048 6 14 0.056170 0.039056 8 14 0.030782 -0.005179 6 19 0.034536 0.027948 STATE # 2 ENERGY = 7.602135 EV OSCILLATOR STRENGTH = 0.000422 LAMBDA DIAGNOSTIC = 0.611 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.059186 0.000091 6 9 0.975837 -0.020816 7 9 -0.156758 -0.004021 8 9 -0.037119 0.005084 8 10 -0.041203 0.000160 8 11 0.094741 0.003457 6 12 0.051485 0.002598 6 18 -0.055189 0.003314 STATE # 3 ENERGY = 7.907650 EV OSCILLATOR STRENGTH = 0.002996 LAMBDA DIAGNOSTIC = 0.555 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.046376 0.000253 6 9 -0.076076 0.004557 7 9 -0.180299 0.007968 8 10 -0.967631 0.014964 8 11 0.064972 -0.000727 8 12 -0.118908 -0.000249 8 13 -0.034427 0.001973 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4206514053 0.000 1 A -78.3054794065 3.134 0.7364 0.0861 -0.0186 0.0422 2 A -78.1412780552 7.602 -0.0064 -0.0466 0.0074 0.0004 3 A -78.1300505883 7.908 0.0367 0.0918 0.0755 0.0030 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.468 0.0460 -0.0193 -0.1287 0.1380 0.0021 1 -> 3 4.774 -0.3931 -0.3267 0.1476 0.5320 0.0331 2 -> 3 0.306 0.1113 -0.0631 0.0566 0.1399 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3054794065 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.51 TOTAL CPU TIME = 960.7 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 983.2 SECONDS, CPU UTILIZATION IS 97.71% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.298E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.446E-04 ITER# 2 ERROR = 2.144E-05 ITER# 3 ERROR = 3.641E-06 ITER# 4 ERROR = 5.541E-07 ITER# 5 ERROR = 2.175E-08 ITER# 6 ERROR = 5.688E-10 ITER# 7 ERROR = 6.224E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400390 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.16 TOTAL CPU TIME = 963.9 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 987.1 SECONDS, CPU UTILIZATION IS 97.65% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 963.9 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 987.1 SECONDS, CPU UTILIZATION IS 97.65% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090991 WORDS. STEP CPU TIME = 5.22 TOTAL CPU TIME = 969.1 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 992.3 SECONDS, CPU UTILIZATION IS 97.66% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 969.2 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 992.4 SECONDS, CPU UTILIZATION IS 97.66% NSERCH= 53 ENERGY= -78.3054794 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0016756 -0.0013718 -0.0071671 2 C 6.0 -0.0010333 0.0025282 -0.0083020 3 H 1.0 0.0093700 -0.0072910 -0.0102497 4 H 1.0 0.0017821 0.0061855 0.0165230 5 H 1.0 -0.0068845 0.0069264 -0.0083556 6 H 1.0 -0.0049099 -0.0069773 0.0175514 MAXIMUM GRADIENT = 0.0175514 RMS GRADIENT = 0.0082963 NSERCH: 53 E= -78.3054794065 GRAD. MAX= 0.0175514 R.M.S.= 0.0082963 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002810559 PREDICTED ENERGY CHANGE WAS -0.0002636629 RATIO= 1.066 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.060217 RADIUS OF STEP TAKEN= 0.06022 CURRENT TRUST RADIUS= 0.38759 BEGINNING GEOMETRY SEARCH POINT NSERCH= 54 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0414467924 0.0159613348 -0.2424430264 C 6.0 -1.3617195997 0.0137371831 -0.2352012657 H 1.0 -1.6731042157 -0.6693995442 0.5635187329 H 1.0 -2.0313736832 0.8639924599 -0.3178871869 H 1.0 0.4260115958 0.6655536431 0.5553417867 H 1.0 0.6376481103 -0.8898510766 -0.3240530406 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4031868 * 2.0146908 * 2.2408555 * 1.0983264 * 2 C 1.4031868 * 0.0000000 1.0961705 * 1.0854527 * 2.0605353 * 3 H 2.0146908 * 1.0961705 * 0.0000000 1.8045843 * 2.4876604 * 4 H 2.2408555 * 1.0854527 * 1.8045843 * 0.0000000 2.6154635 * 5 H 1.0983264 * 2.0605353 * 2.4876604 * 2.6154635 * 0.0000000 6 H 1.0874798 * 2.1958683 * 2.4851477 * 3.1936942 1.7992802 * 6 H 1 C 1.0874798 * 2 C 2.1958683 * 3 H 2.4851477 * 4 H 3.1936942 5 H 1.7992802 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 969.2 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 992.4 SECONDS, CPU UTILIZATION IS 97.66% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262285 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 969.2 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 992.4 SECONDS, CPU UTILIZATION IS 97.66% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4154037711 -78.4154037711 0.003537520 0.004812009 2 1 0 -78.4155033640 -0.0000995929 0.001228264 0.001163905 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4156062600 -0.0001028960 0.000645278 0.000853143 4 3 0 -78.4156077896 -0.0000015296 0.000422864 0.000407091 5 4 0 -78.4156082274 -0.0000004378 0.000196154 0.000112900 6 5 0 -78.4156082850 -0.0000000576 0.000055107 0.000092205 7 6 0 -78.4156083147 -0.0000000297 0.000026637 0.000023791 8 7 0 -78.4156083192 -0.0000000046 0.000009487 0.000010012 9 8 0 -78.4156083199 -0.0000000007 0.000001724 0.000001266 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4156083199 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3415973702 TOTAL ELECTRON NUMBER = 16.0000093997 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.95 TOTAL CPU TIME = 973.2 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 996.4 SECONDS, CPU UTILIZATION IS 97.67% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28939 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306212 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589244 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.623807 EV STATE NUMBER 2 ENERGY = 7.748717 EV STATE NUMBER 3 ENERGY = 7.953823 EV MAX ERROR = 6.266E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.014620 EV STATE NUMBER 2 ENERGY = 7.543144 EV STATE NUMBER 3 ENERGY = 7.845946 EV MAX ERROR = 1.640E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.996585 EV STATE NUMBER 2 ENERGY = 7.536936 EV STATE NUMBER 3 ENERGY = 7.839836 EV MAX ERROR = 5.123E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.996192 EV STATE NUMBER 2 ENERGY = 7.536383 EV STATE NUMBER 3 ENERGY = 7.837143 EV MAX ERROR = 3.036E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.996188 EV STATE NUMBER 2 ENERGY = 7.536263 EV STATE NUMBER 3 ENERGY = 7.836303 EV MAX ERROR = 3.399E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.996188 EV STATE NUMBER 2 ENERGY = 7.536250 EV STATE NUMBER 3 ENERGY = 7.836203 EV MAX ERROR = 2.159E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.996188 EV STATE NUMBER 2 ENERGY = 7.536249 EV STATE NUMBER 3 ENERGY = 7.836199 EV MAX ERROR = 1.323E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0020045 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.996188 EV OSCILLATOR STRENGTH = 0.039782 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.036869 -0.013750 6 9 -0.050775 0.003056 7 9 -0.157475 -0.032798 8 9 -1.009759 0.235952 4 10 0.030716 0.022330 8 11 -0.049333 -0.006920 7 12 -0.037748 -0.018629 6 14 0.055105 0.038622 8 14 0.031829 -0.005330 6 19 0.033680 0.027442 STATE # 2 ENERGY = 7.536249 EV OSCILLATOR STRENGTH = 0.000635 LAMBDA DIAGNOSTIC = 0.605 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058928 0.000213 6 9 -0.982970 0.021375 7 9 0.111974 0.005914 8 9 0.042548 -0.007225 8 10 0.035567 -0.000020 8 11 -0.085225 -0.003548 6 12 -0.050502 -0.002352 6 18 -0.055662 0.003114 STATE # 3 ENERGY = 7.836199 EV OSCILLATOR STRENGTH = 0.002401 LAMBDA DIAGNOSTIC = 0.553 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.045822 0.000429 6 9 0.053839 -0.003643 7 9 0.133703 -0.006198 8 10 0.980064 -0.015428 8 11 -0.046974 0.000549 8 12 0.098434 0.000028 8 13 -0.037269 0.002157 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4156083199 0.000 1 A -78.3055004299 2.996 0.7305 0.0908 -0.0123 0.0398 2 A -78.1386562383 7.536 -0.0234 -0.0529 0.0098 0.0006 3 A -78.1276333057 7.836 0.0155 0.0803 0.0762 0.0024 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.540 0.0550 -0.0147 -0.1404 0.1515 0.0026 1 -> 3 4.840 -0.4046 -0.3239 0.1191 0.5318 0.0335 2 -> 3 0.300 0.1089 -0.0451 0.0469 0.1268 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3055004299 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.49 TOTAL CPU TIME = 978.7 ( 16.3 MIN) TOTAL WALL CLOCK TIME= 1001.9 SECONDS, CPU UTILIZATION IS 97.68% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.362E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.263E-04 ITER# 2 ERROR = 8.532E-05 ITER# 3 ERROR = 5.588E-06 ITER# 4 ERROR = 6.441E-07 ITER# 5 ERROR = 2.945E-08 ITER# 6 ERROR = 1.730E-09 ITER# 7 ERROR = 1.636E-10 ITER# 8 ERROR = 4.250E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400250 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.33 TOTAL CPU TIME = 982.0 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 1005.2 SECONDS, CPU UTILIZATION IS 97.69% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 982.0 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 1005.2 SECONDS, CPU UTILIZATION IS 97.69% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090529 WORDS. STEP CPU TIME = 5.24 TOTAL CPU TIME = 987.3 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 1010.5 SECONDS, CPU UTILIZATION IS 97.70% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 987.3 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 1010.6 SECONDS, CPU UTILIZATION IS 97.70% NSERCH= 54 ENERGY= -78.3055004 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0020706 -0.0014252 -0.0068309 2 C 6.0 -0.0017389 0.0023874 -0.0082920 3 H 1.0 0.0101413 -0.0065148 -0.0105007 4 H 1.0 0.0019032 0.0057512 0.0165365 5 H 1.0 -0.0073648 0.0064148 -0.0083692 6 H 1.0 -0.0050114 -0.0066135 0.0174563 MAXIMUM GRADIENT = 0.0174563 RMS GRADIENT = 0.0082838 NSERCH: 54 E= -78.3055004299 GRAD. MAX= 0.0174563 R.M.S.= 0.0082838 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000210234 PREDICTED ENERGY CHANGE WAS -0.0000265110 RATIO= 0.793 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.056108 RADIUS OF STEP TAKEN= 0.05611 CURRENT TRUST RADIUS= 0.08516 BEGINNING GEOMETRY SEARCH POINT NSERCH= 55 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0411494705 0.0144220166 -0.2465912077 C 6.0 -1.3625552866 0.0127023948 -0.2448598920 H 1.0 -1.6590126566 -0.6567919330 0.5716339026 H 1.0 -2.0337711194 0.8631168065 -0.3179070356 H 1.0 0.4133781279 0.6559312447 0.5638514768 H 1.0 0.6397204641 -0.8893865296 -0.3268512441 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4037069 * 2.0026412 * 2.2429142 * 1.0985926 * 2 C 1.4037069 * 0.0000000 1.0967095 * 1.0858505 * 2.0546768 * 3 H 2.0026412 * 1.0967095 * 0.0000000 1.8005137 * 2.4531829 * 4 H 2.2429142 * 1.0858505 * 1.8005137 * 0.0000000 2.6093990 * 5 H 1.0985926 * 2.0546768 * 2.4531829 * 2.6093990 * 0.0000000 6 H 1.0870137 * 2.1976340 * 2.4790219 * 3.1967022 1.7979403 * 6 H 1 C 1.0870137 * 2 C 2.1976340 * 3 H 2.4790219 * 4 H 3.1967022 5 H 1.7979403 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 987.3 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 1010.6 SECONDS, CPU UTILIZATION IS 97.70% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 261340 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 987.4 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 1010.6 SECONDS, CPU UTILIZATION IS 97.70% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4105358442 -78.4105358442 0.003204478 0.004583699 2 1 0 -78.4106198801 -0.0000840360 0.001146695 0.001038965 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4106858255 -0.0000659454 0.000758745 0.000910438 4 3 0 -78.4106872901 -0.0000014646 0.000536721 0.000451615 5 4 0 -78.4106878395 -0.0000005493 0.000186657 0.000169335 6 5 0 -78.4106879444 -0.0000001049 0.000104024 0.000083049 7 6 0 -78.4106879742 -0.0000000298 0.000026369 0.000032813 8 7 0 -78.4106879797 -0.0000000056 0.000008693 0.000008789 9 8 0 -78.4106879803 -0.0000000005 0.000001657 0.000001288 10 9 0 -78.4106879803 -0.0000000000 0.000000309 0.000000214 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.4 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4106879803 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3412786782 TOTAL ELECTRON NUMBER = 16.0000118136 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.50 TOTAL CPU TIME = 991.9 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 1015.1 SECONDS, CPU UTILIZATION IS 97.71% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28921 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306050 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589082 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.476550 EV STATE NUMBER 2 ENERGY = 7.690372 EV STATE NUMBER 3 ENERGY = 7.875726 EV MAX ERROR = 6.100E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.879479 EV STATE NUMBER 2 ENERGY = 7.485418 EV STATE NUMBER 3 ENERGY = 7.768030 EV MAX ERROR = 1.617E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.861909 EV STATE NUMBER 2 ENERGY = 7.479158 EV STATE NUMBER 3 ENERGY = 7.762086 EV MAX ERROR = 4.636E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.861518 EV STATE NUMBER 2 ENERGY = 7.478483 EV STATE NUMBER 3 ENERGY = 7.759864 EV MAX ERROR = 2.255E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.861514 EV STATE NUMBER 2 ENERGY = 7.478312 EV STATE NUMBER 3 ENERGY = 7.759256 EV MAX ERROR = 2.429E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.861514 EV STATE NUMBER 2 ENERGY = 7.478297 EV STATE NUMBER 3 ENERGY = 7.759192 EV MAX ERROR = 1.189E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.861514 EV STATE NUMBER 2 ENERGY = 7.478297 EV STATE NUMBER 3 ENERGY = 7.759189 EV MAX ERROR = 1.475E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0020903 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.861514 EV OSCILLATOR STRENGTH = 0.037203 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.037069 0.013711 6 9 0.048324 -0.004127 7 9 -0.157108 -0.032905 8 9 1.012399 -0.245755 8 11 0.049469 0.007287 7 12 0.037455 0.019218 6 14 0.053839 0.038003 8 14 0.032651 -0.005501 6 19 0.032713 0.026808 STATE # 2 ENERGY = 7.478297 EV OSCILLATOR STRENGTH = 0.000851 LAMBDA DIAGNOSTIC = 0.600 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058670 0.000316 6 9 -0.987116 0.021739 7 9 -0.073510 -0.007524 8 9 0.046352 -0.008795 8 10 -0.031424 -0.000078 8 11 -0.078606 -0.003615 6 12 0.049675 0.002094 8 14 -0.030380 0.018905 6 18 0.055861 -0.002935 STATE # 3 ENERGY = 7.759189 EV OSCILLATOR STRENGTH = 0.002112 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.045147 -0.000530 6 9 0.040306 -0.003013 7 9 -0.099834 0.004951 8 10 -0.986572 0.015833 8 11 -0.032920 0.000380 8 12 -0.084798 0.000127 8 13 -0.039959 0.002324 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4106879803 0.000 1 A -78.3055292820 2.862 0.7223 0.0947 -0.0067 0.0372 2 A -78.1358656252 7.478 0.0355 0.0570 -0.0116 0.0009 3 A -78.1255430035 7.759 -0.0024 -0.0704 -0.0784 0.0021 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.617 -0.0596 0.0110 0.1486 0.1605 0.0029 1 -> 3 4.898 0.4169 0.3225 -0.0988 0.5363 0.0345 2 -> 3 0.281 0.1077 -0.0331 0.0400 0.1196 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3055292820 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.49 TOTAL CPU TIME = 997.4 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 1020.6 SECONDS, CPU UTILIZATION IS 97.72% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.461E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 6.018E-04 ITER# 2 ERROR = 1.100E-04 ITER# 3 ERROR = 5.987E-06 ITER# 4 ERROR = 7.159E-07 ITER# 5 ERROR = 4.456E-08 ITER# 6 ERROR = 3.617E-09 ITER# 7 ERROR = 1.937E-10 ITER# 8 ERROR = 4.567E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400070 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.33 TOTAL CPU TIME = 1000.7 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1023.9 SECONDS, CPU UTILIZATION IS 97.73% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1000.7 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1023.9 SECONDS, CPU UTILIZATION IS 97.73% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090067 WORDS. STEP CPU TIME = 5.24 TOTAL CPU TIME = 1005.9 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1029.2 SECONDS, CPU UTILIZATION IS 97.74% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1006.0 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1029.3 SECONDS, CPU UTILIZATION IS 97.74% NSERCH= 55 ENERGY= -78.3055293 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019771 -0.0018346 -0.0071719 2 C 6.0 -0.0013556 0.0025101 -0.0087884 3 H 1.0 0.0104196 -0.0063795 -0.0101050 4 H 1.0 0.0016677 0.0057014 0.0165783 5 H 1.0 -0.0076754 0.0063836 -0.0079140 6 H 1.0 -0.0050335 -0.0063810 0.0174011 MAXIMUM GRADIENT = 0.0174011 RMS GRADIENT = 0.0082890 NSERCH: 55 E= -78.3055292820 GRAD. MAX= 0.0174011 R.M.S.= 0.0082890 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000288521 PREDICTED ENERGY CHANGE WAS -0.0000260708 RATIO= 1.107 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.106558 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00487737 TRIM/QA STEP HAS LENGTH = 0.079349 RADIUS OF STEP TAKEN= 0.07935 CURRENT TRUST RADIUS= 0.07935 BEGINNING GEOMETRY SEARCH POINT NSERCH= 56 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0415742595 0.0164810211 -0.2403792530 C 6.0 -1.3608798595 0.0142713462 -0.2309857532 H 1.0 -1.6795882391 -0.6742037115 0.5607795285 H 1.0 -2.0308785599 0.8638205463 -0.3187067566 H 1.0 0.4318506399 0.6693842823 0.5524846764 H 1.0 0.6368307590 -0.8897594843 -0.3239164421 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4024873 * 2.0202230 * 2.2403527 * 1.0987409 * 2 C 1.4024873 * 0.0000000 1.0965697 * 1.0855078 * 2.0632212 * 3 H 2.0202230 * 1.0965697 * 0.0000000 1.8062169 * 2.5026929 * 4 H 2.2403527 * 1.0855078 * 1.8062169 * 0.0000000 2.6195066 * 5 H 1.0987409 * 2.0632212 * 2.5026929 * 2.6195066 * 0.0000000 6 H 1.0874652 * 2.1947108 * 2.4889653 * 3.1924510 1.8002847 * 6 H 1 C 1.0874652 * 2 C 2.1947108 * 3 H 2.4889653 * 4 H 3.1924510 5 H 1.8002847 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1006.0 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1029.3 SECONDS, CPU UTILIZATION IS 97.74% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262371 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1006.0 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1029.3 SECONDS, CPU UTILIZATION IS 97.74% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4172143112 -78.4172143112 0.004517252 0.006827177 2 1 0 -78.4173894852 -0.0001751740 0.001551804 0.001385323 3 2 0 -78.4173985686 -0.0000090834 0.000699406 0.000761266 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -78.4175125786 -0.0001140099 0.000479788 0.000839634 5 4 0 -78.4175134256 -0.0000008470 0.000386653 0.000215254 6 5 0 -78.4175134331 -0.0000000075 0.000215196 0.000224949 7 6 0 -78.4175136225 -0.0000001894 0.000035907 0.000045911 8 7 0 -78.4175136304 -0.0000000079 0.000010842 0.000013679 9 8 0 -78.4175136316 -0.0000000011 0.000005834 0.000006161 10 9 0 -78.4175136318 -0.0000000002 0.000001241 0.000001158 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4175136318 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3416350413 TOTAL ELECTRON NUMBER = 16.0000095035 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.01 TOTAL CPU TIME = 1010.1 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1033.3 SECONDS, CPU UTILIZATION IS 97.75% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28941 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306230 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589262 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.677000 EV STATE NUMBER 2 ENERGY = 7.777485 EV STATE NUMBER 3 ENERGY = 7.981892 EV MAX ERROR = 6.329E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.063756 EV STATE NUMBER 2 ENERGY = 7.571441 EV STATE NUMBER 3 ENERGY = 7.873741 EV MAX ERROR = 1.643E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.045584 EV STATE NUMBER 2 ENERGY = 7.565201 EV STATE NUMBER 3 ENERGY = 7.867526 EV MAX ERROR = 5.342E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.045191 EV STATE NUMBER 2 ENERGY = 7.564691 EV STATE NUMBER 3 ENERGY = 7.864582 EV MAX ERROR = 3.444E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.045187 EV STATE NUMBER 2 ENERGY = 7.564589 EV STATE NUMBER 3 ENERGY = 7.863618 EV MAX ERROR = 3.911E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.045186 EV STATE NUMBER 2 ENERGY = 7.564577 EV STATE NUMBER 3 ENERGY = 7.863499 EV MAX ERROR = 2.737E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.045186 EV STATE NUMBER 2 ENERGY = 7.564577 EV STATE NUMBER 3 ENERGY = 7.863494 EV MAX ERROR = 1.285E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0019223 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.045186 EV OSCILLATOR STRENGTH = 0.040575 LAMBDA DIAGNOSTIC = 0.848 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.036699 -0.013728 6 9 0.051097 -0.002711 7 9 0.157240 0.032737 8 9 1.008911 -0.232375 4 10 -0.031034 -0.022418 8 11 -0.049238 -0.006723 7 12 0.037919 0.018402 6 14 0.055403 0.038727 8 14 0.031316 -0.005263 6 19 -0.033983 -0.027614 STATE # 2 ENERGY = 7.564577 EV OSCILLATOR STRENGTH = 0.000550 LAMBDA DIAGNOSTIC = 0.607 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.059042 0.000176 6 9 0.980732 -0.021183 7 9 -0.127007 -0.005252 8 9 -0.040504 0.006440 8 10 -0.038308 0.000081 8 11 -0.089182 -0.003492 6 12 0.050925 0.002458 6 18 0.055498 -0.003194 STATE # 3 ENERGY = 7.863494 EV OSCILLATOR STRENGTH = 0.002585 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.046091 -0.000349 6 9 -0.061539 0.003948 7 9 -0.149006 0.006764 8 10 -0.976376 0.015269 8 11 -0.052487 0.000614 8 12 -0.105266 -0.000100 8 13 -0.036301 0.002101 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4175136318 0.000 1 A -78.3056050831 3.045 0.7319 0.0890 -0.0145 0.0406 2 A -78.1395205279 7.565 -0.0175 -0.0508 0.0090 0.0006 3 A -78.1285355236 7.863 0.0219 0.0841 0.0766 0.0026 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.519 0.0516 -0.0166 -0.1369 0.1472 0.0024 1 -> 3 4.818 -0.4012 -0.3258 0.1284 0.5325 0.0335 2 -> 3 0.299 0.1112 -0.0518 0.0511 0.1329 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3056050831 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.51 TOTAL CPU TIME = 1015.6 ( 16.9 MIN) TOTAL WALL CLOCK TIME= 1038.8 SECONDS, CPU UTILIZATION IS 97.76% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.309E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.821E-04 ITER# 2 ERROR = 6.499E-05 ITER# 3 ERROR = 5.413E-06 ITER# 4 ERROR = 6.241E-07 ITER# 5 ERROR = 2.574E-08 ITER# 6 ERROR = 1.185E-09 ITER# 7 ERROR = 1.385E-10 ITER# 8 ERROR = 4.052E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400270 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.35 TOTAL CPU TIME = 1018.9 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1042.2 SECONDS, CPU UTILIZATION IS 97.76% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1018.9 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1042.2 SECONDS, CPU UTILIZATION IS 97.76% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090562 WORDS. STEP CPU TIME = 5.49 TOTAL CPU TIME = 1024.4 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1049.5 SECONDS, CPU UTILIZATION IS 97.61% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1024.5 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1049.6 SECONDS, CPU UTILIZATION IS 97.61% NSERCH= 56 ENERGY= -78.3056051 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019344 -0.0015915 -0.0069636 2 C 6.0 -0.0014130 0.0025121 -0.0083531 3 H 1.0 0.0098666 -0.0067916 -0.0104170 4 H 1.0 0.0018505 0.0058497 0.0165571 5 H 1.0 -0.0071537 0.0066440 -0.0083260 6 H 1.0 -0.0050848 -0.0066228 0.0175025 MAXIMUM GRADIENT = 0.0175025 RMS GRADIENT = 0.0082909 NSERCH: 56 E= -78.3056050831 GRAD. MAX= 0.0175025 R.M.S.= 0.0082909 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000758011 PREDICTED ENERGY CHANGE WAS -0.0000755974 RATIO= 1.003 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.058913 RADIUS OF STEP TAKEN= 0.05891 CURRENT TRUST RADIUS= 0.15870 BEGINNING GEOMETRY SEARCH POINT NSERCH= 57 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0411262668 0.0150532306 -0.2448334337 C 6.0 -1.3622812003 0.0130170299 -0.2408498472 H 1.0 -1.6644820111 -0.6612253496 0.5691828143 H 1.0 -2.0328879523 0.8632482014 -0.3187782602 H 1.0 0.4183012199 0.6590658291 0.5611227478 H 1.0 0.6391326770 -0.8891649413 -0.3265680211 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4034146 * 2.0072555 * 2.2419718 * 1.0984437 * 2 C 1.4034146 * 0.0000000 1.0963946 * 1.0856700 * 2.0569426 * 3 H 2.0072555 * 1.0963946 * 0.0000000 1.8022812 * 2.4660129 * 4 H 2.2419718 * 1.0856700 * 1.8022812 * 0.0000000 2.6123255 * 5 H 1.0984437 * 2.0569426 * 2.4660129 * 2.6123255 * 0.0000000 6 H 1.0871535 * 2.1970292 * 2.4821295 * 3.1954197 1.7982714 * 6 H 1 C 1.0871535 * 2 C 2.1970292 * 3 H 2.4821295 * 4 H 3.1954197 5 H 1.7982714 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1024.5 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1049.6 SECONDS, CPU UTILIZATION IS 97.61% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 261943 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1024.5 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1049.7 SECONDS, CPU UTILIZATION IS 97.61% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4122481876 -78.4122481876 0.003290502 0.004836282 2 1 0 -78.4123414692 -0.0000932817 0.001201043 0.001126184 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4124249873 -0.0000835180 0.000645627 0.000896952 4 3 0 -78.4124265563 -0.0000015690 0.000426280 0.000454194 5 4 0 -78.4124270679 -0.0000005117 0.000115509 0.000109011 6 5 0 -78.4124271187 -0.0000000508 0.000060939 0.000048542 7 6 0 -78.4124271264 -0.0000000077 0.000025075 0.000034135 8 7 0 -78.4124271315 -0.0000000051 0.000009122 0.000007919 9 8 0 -78.4124271321 -0.0000000005 0.000001766 0.000001428 10 9 0 -78.4124271321 -0.0000000000 0.000000324 0.000000222 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.5 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4124271321 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3414629906 TOTAL ELECTRON NUMBER = 16.0000116694 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.51 TOTAL CPU TIME = 1029.0 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1054.2 SECONDS, CPU UTILIZATION IS 97.61% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28926 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306095 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589127 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.525387 EV STATE NUMBER 2 ENERGY = 7.711016 EV STATE NUMBER 3 ENERGY = 7.903606 EV MAX ERROR = 6.160E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.924220 EV STATE NUMBER 2 ENERGY = 7.505683 EV STATE NUMBER 3 ENERGY = 7.795920 EV MAX ERROR = 1.622E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.906512 EV STATE NUMBER 2 ENERGY = 7.499432 EV STATE NUMBER 3 ENERGY = 7.789957 EV MAX ERROR = 4.742E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.906121 EV STATE NUMBER 2 ENERGY = 7.498803 EV STATE NUMBER 3 ENERGY = 7.787626 EV MAX ERROR = 2.459E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.906117 EV STATE NUMBER 2 ENERGY = 7.498651 EV STATE NUMBER 3 ENERGY = 7.786957 EV MAX ERROR = 2.680E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.906117 EV STATE NUMBER 2 ENERGY = 7.498637 EV STATE NUMBER 3 ENERGY = 7.786883 EV MAX ERROR = 1.432E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.906117 EV STATE NUMBER 2 ENERGY = 7.498637 EV STATE NUMBER 3 ENERGY = 7.786880 EV MAX ERROR = 1.426E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0020338 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.906117 EV OSCILLATOR STRENGTH = 0.038026 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.036940 -0.013710 6 9 -0.049128 0.003729 7 9 0.156950 0.032880 8 9 -1.011545 0.242420 4 10 -0.030169 -0.022196 8 11 -0.049431 -0.007135 7 12 -0.037542 -0.018989 6 14 -0.054255 -0.038225 8 14 -0.032283 0.005436 6 19 0.033060 0.027043 STATE # 2 ENERGY = 7.498637 EV OSCILLATOR STRENGTH = 0.000772 LAMBDA DIAGNOSTIC = 0.602 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058774 0.000285 6 9 -0.985802 0.021641 7 9 -0.087355 -0.006943 8 9 0.044935 -0.008224 8 10 -0.032725 -0.000043 8 11 -0.081199 -0.003575 6 12 0.049994 0.002206 8 14 -0.030225 0.018828 6 18 0.055781 -0.003010 STATE # 3 ENERGY = 7.786880 EV OSCILLATOR STRENGTH = 0.002193 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.045472 0.000486 6 9 0.044402 -0.003198 7 9 -0.109937 0.005296 8 10 -0.984878 0.015693 8 11 -0.037047 0.000440 8 12 -0.088319 0.000073 8 13 0.038994 -0.002259 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4124271321 0.000 1 A -78.3056292813 2.906 -0.7248 -0.0935 0.0089 0.0380 2 A -78.1368572966 7.499 0.0312 0.0558 -0.0110 0.0008 3 A -78.1262645325 7.787 -0.0061 -0.0732 -0.0781 0.0022 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.593 0.0582 -0.0123 -0.1462 0.1579 0.0028 1 -> 3 4.881 -0.4123 -0.3235 0.1044 0.5344 0.0341 2 -> 3 0.288 0.1086 -0.0371 0.0422 0.1222 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3056292813 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.39 TOTAL CPU TIME = 1034.4 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1059.6 SECONDS, CPU UTILIZATION IS 97.62% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.395E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.208E-04 ITER# 2 ERROR = 1.029E-04 ITER# 3 ERROR = 5.812E-06 ITER# 4 ERROR = 6.817E-07 ITER# 5 ERROR = 3.748E-08 ITER# 6 ERROR = 2.810E-09 ITER# 7 ERROR = 1.855E-10 ITER# 8 ERROR = 4.463E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400120 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.29 TOTAL CPU TIME = 1037.7 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1063.0 SECONDS, CPU UTILIZATION IS 97.62% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1037.7 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1063.0 SECONDS, CPU UTILIZATION IS 97.62% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090243 WORDS. STEP CPU TIME = 5.22 TOTAL CPU TIME = 1042.9 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1068.3 SECONDS, CPU UTILIZATION IS 97.63% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1043.0 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1068.4 SECONDS, CPU UTILIZATION IS 97.63% NSERCH= 57 ENERGY= -78.3056293 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0020249 -0.0016840 -0.0070261 2 C 6.0 -0.0015883 0.0024365 -0.0085776 3 H 1.0 0.0103631 -0.0064157 -0.0102772 4 H 1.0 0.0017834 0.0057332 0.0165476 5 H 1.0 -0.0075588 0.0063762 -0.0080962 6 H 1.0 -0.0050244 -0.0064462 0.0174295 MAXIMUM GRADIENT = 0.0174295 RMS GRADIENT = 0.0082876 NSERCH: 57 E= -78.3056292813 GRAD. MAX= 0.0174295 R.M.S.= 0.0082876 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000241981 PREDICTED ENERGY CHANGE WAS -0.0000253571 RATIO= 0.954 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.006561 RADIUS OF STEP TAKEN= 0.00656 CURRENT TRUST RADIUS= 0.11783 BEGINNING GEOMETRY SEARCH POINT NSERCH= 58 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0411438949 0.0148913425 -0.2454113845 C 6.0 -1.3623458055 0.0129171000 -0.2419279160 H 1.0 -1.6629025321 -0.6597796428 0.5701574805 H 1.0 -2.0330974002 0.8631457006 -0.3187618129 H 1.0 0.4167109437 0.6579419762 0.5621038570 H 1.0 0.6393998992 -0.8891224765 -0.3268842241 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4034954 * 2.0060179 * 2.2421848 * 1.0984742 * 2 C 1.4034954 * 0.0000000 1.0965117 * 1.0856794 * 2.0561048 * 3 H 2.0060179 * 1.0965117 * 0.0000000 1.8018111 * 2.4619601 * 4 H 2.2421848 * 1.0856794 * 1.8018111 * 0.0000000 2.6114352 * 5 H 1.0984742 * 2.0561048 * 2.4619601 * 2.6114352 * 0.0000000 6 H 1.0871012 * 2.1972435 * 2.4815073 * 3.1957396 1.7981375 * 6 H 1 C 1.0871012 * 2 C 2.1972435 * 3 H 2.4815073 * 4 H 3.1957396 5 H 1.7981375 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1043.0 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1068.4 SECONDS, CPU UTILIZATION IS 97.63% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 261879 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1043.1 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1068.4 SECONDS, CPU UTILIZATION IS 97.63% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4117699729 -78.4117699729 0.000512256 0.000731930 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -78.4118462995 -0.0000763265 0.000454503 0.000694530 3 2 0 -78.4118470809 -0.0000007814 0.000045331 0.000083168 4 3 0 -78.4118470998 -0.0000000190 0.000022574 0.000033998 5 4 0 -78.4118471018 -0.0000000020 0.000017528 0.000011219 6 5 0 -78.4118471023 -0.0000000005 0.000005417 0.000007588 7 6 0 -78.4118471026 -0.0000000003 0.000002485 0.000001874 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.3 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4118471026 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3414183404 TOTAL ELECTRON NUMBER = 16.0000118384 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.36 TOTAL CPU TIME = 1046.4 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1071.7 SECONDS, CPU UTILIZATION IS 97.64% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28913 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 305978 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589010 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.508150 EV STATE NUMBER 2 ENERGY = 7.703985 EV STATE NUMBER 3 ENERGY = 7.894215 EV MAX ERROR = 6.141E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.908376 EV STATE NUMBER 2 ENERGY = 7.498717 EV STATE NUMBER 3 ENERGY = 7.786532 EV MAX ERROR = 1.620E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.890720 EV STATE NUMBER 2 ENERGY = 7.492463 EV STATE NUMBER 3 ENERGY = 7.780584 EV MAX ERROR = 4.693E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.890330 EV STATE NUMBER 2 ENERGY = 7.491819 EV STATE NUMBER 3 ENERGY = 7.778301 EV MAX ERROR = 2.380E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.890326 EV STATE NUMBER 2 ENERGY = 7.491663 EV STATE NUMBER 3 ENERGY = 7.777657 EV MAX ERROR = 2.576E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.890326 EV STATE NUMBER 2 ENERGY = 7.491648 EV STATE NUMBER 3 ENERGY = 7.777587 EV MAX ERROR = 1.332E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.890326 EV STATE NUMBER 2 ENERGY = 7.491647 EV STATE NUMBER 3 ENERGY = 7.777584 EV MAX ERROR = 1.441E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0020445 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.890326 EV OSCILLATOR STRENGTH = 0.037729 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.036966 -0.013705 6 9 -0.048810 0.003864 7 9 0.156925 0.032887 8 9 -1.011862 0.243599 4 10 -0.030069 -0.022169 8 11 -0.049437 -0.007174 7 12 -0.037512 -0.019062 6 14 0.054110 0.038151 8 14 0.032384 -0.005456 6 19 -0.032945 -0.026964 STATE # 2 ENERGY = 7.491647 EV OSCILLATOR STRENGTH = 0.000800 LAMBDA DIAGNOSTIC = 0.602 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058744 0.000297 6 9 -0.986285 0.021682 7 9 -0.082493 -0.007144 8 9 0.045401 -0.008419 8 10 -0.032279 -0.000053 8 11 -0.080350 -0.003583 6 12 0.049894 0.002173 8 14 0.030288 -0.018853 6 18 0.055807 -0.002987 STATE # 3 ENERGY = 7.777584 EV OSCILLATOR STRENGTH = 0.002164 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.045387 0.000497 6 9 0.042959 -0.003130 7 9 -0.106554 0.005170 8 10 -0.985494 0.015739 8 11 -0.035689 0.000423 8 12 -0.086822 0.000089 8 13 0.039300 -0.002278 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4118471026 0.000 1 A -78.3056295707 2.890 -0.7238 -0.0939 0.0084 0.0377 2 A -78.1365341139 7.492 0.0327 0.0563 -0.0111 0.0008 3 A -78.1260261335 7.778 -0.0047 -0.0721 -0.0783 0.0022 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.601 0.0585 -0.0120 -0.1473 0.1589 0.0028 1 -> 3 4.887 -0.4138 -0.3233 0.1024 0.5350 0.0343 2 -> 3 0.286 0.1083 -0.0356 0.0415 0.1213 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3056295707 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.39 TOTAL CPU TIME = 1051.8 ( 17.5 MIN) TOTAL WALL CLOCK TIME= 1077.1 SECONDS, CPU UTILIZATION IS 97.65% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.405E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.379E-04 ITER# 2 ERROR = 1.047E-04 ITER# 3 ERROR = 5.852E-06 ITER# 4 ERROR = 6.889E-07 ITER# 5 ERROR = 3.903E-08 ITER# 6 ERROR = 2.996E-09 ITER# 7 ERROR = 1.876E-10 ITER# 8 ERROR = 4.493E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 399990 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.26 TOTAL CPU TIME = 1055.1 ( 17.6 MIN) TOTAL WALL CLOCK TIME= 1080.4 SECONDS, CPU UTILIZATION IS 97.66% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1055.1 ( 17.6 MIN) TOTAL WALL CLOCK TIME= 1080.4 SECONDS, CPU UTILIZATION IS 97.66% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090210 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 1060.4 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1085.7 SECONDS, CPU UTILIZATION IS 97.67% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1060.5 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1085.8 SECONDS, CPU UTILIZATION IS 97.67% NSERCH= 58 ENERGY= -78.3056296 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0020344 -0.0017303 -0.0070744 2 C 6.0 -0.0015491 0.0024883 -0.0086534 3 H 1.0 0.0103783 -0.0064198 -0.0102061 4 H 1.0 0.0017716 0.0057082 0.0165561 5 H 1.0 -0.0076057 0.0063754 -0.0080432 6 H 1.0 -0.0050295 -0.0064217 0.0174211 MAXIMUM GRADIENT = 0.0174211 RMS GRADIENT = 0.0082891 NSERCH: 58 E= -78.3056295707 GRAD. MAX= 0.0174211 R.M.S.= 0.0082891 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000002894 PREDICTED ENERGY CHANGE WAS -0.0000003339 RATIO= 0.867 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.183630 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03748924 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 59 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0411832693 0.0160646699 -0.2408146781 C 6.0 -1.3613349081 0.0137759423 -0.2334685867 H 1.0 -1.6758952897 -0.6703743447 0.5634881982 H 1.0 -2.0316722404 0.8633409081 -0.3195934281 H 1.0 0.4290641196 0.6663541231 0.5552167373 H 1.0 0.6375640493 -0.8891672987 -0.3255522425 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4025393 * 2.0165467 * 2.2407171 * 1.0986328 * 2 C 1.4025393 * 0.0000000 1.0964260 * 1.0856013 * 2.0623801 * 3 H 2.0165467 * 1.0964260 * 0.0000000 1.8051850 * 2.4935448 * 4 H 2.2407171 * 1.0856013 * 1.8051850 * 0.0000000 2.6190304 * 5 H 1.0986328 * 2.0623801 * 2.4935448 * 2.6190304 * 0.0000000 6 H 1.0873341 * 2.1953093 * 2.4880429 * 3.1931400 1.7996869 * 6 H 1 C 1.0873341 * 2 C 2.1953093 * 3 H 2.4880429 * 4 H 3.1931400 5 H 1.7996869 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1060.5 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1085.8 SECONDS, CPU UTILIZATION IS 97.67% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262300 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1060.5 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1085.8 SECONDS, CPU UTILIZATION IS 97.67% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4159308971 -78.4159308971 0.002832531 0.004456492 2 1 0 -78.4160002418 -0.0000693447 0.000923730 0.000887986 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4161110303 -0.0001107885 0.000663738 0.000645309 4 3 0 -78.4161122008 -0.0000011705 0.000419551 0.000318780 5 4 0 -78.4161124646 -0.0000002639 0.000177721 0.000136138 6 5 0 -78.4161125360 -0.0000000714 0.000078124 0.000070510 7 6 0 -78.4161125556 -0.0000000196 0.000013160 0.000018236 8 7 0 -78.4161125570 -0.0000000014 0.000005892 0.000006260 9 8 0 -78.4161125572 -0.0000000002 0.000001382 0.000001539 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4161125572 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3416576907 TOTAL ELECTRON NUMBER = 16.0000114496 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.96 TOTAL CPU TIME = 1064.5 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1089.8 SECONDS, CPU UTILIZATION IS 97.67% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28938 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306203 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589235 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.631337 EV STATE NUMBER 2 ENERGY = 7.760629 EV STATE NUMBER 3 ENERGY = 7.960883 EV MAX ERROR = 6.283E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.021776 EV STATE NUMBER 2 ENERGY = 7.554614 EV STATE NUMBER 3 ENERGY = 7.852951 EV MAX ERROR = 1.634E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.003765 EV STATE NUMBER 2 ENERGY = 7.548337 EV STATE NUMBER 3 ENERGY = 7.846832 EV MAX ERROR = 5.118E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.003374 EV STATE NUMBER 2 ENERGY = 7.547789 EV STATE NUMBER 3 ENERGY = 7.844101 EV MAX ERROR = 3.091E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.003370 EV STATE NUMBER 2 ENERGY = 7.547672 EV STATE NUMBER 3 ENERGY = 7.843240 EV MAX ERROR = 3.494E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.003370 EV STATE NUMBER 2 ENERGY = 7.547659 EV STATE NUMBER 3 ENERGY = 7.843135 EV MAX ERROR = 2.290E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.003370 EV STATE NUMBER 2 ENERGY = 7.547659 EV STATE NUMBER 3 ENERGY = 7.843130 EV MAX ERROR = 1.346E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0019184 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.003370 EV OSCILLATOR STRENGTH = 0.039742 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.036692 0.013704 6 9 0.050497 -0.002954 7 9 0.156779 0.032796 8 9 -1.009727 0.235249 4 10 -0.030790 -0.022364 8 11 -0.049303 -0.006815 7 12 0.037792 0.018529 6 14 -0.055016 -0.038570 8 14 0.031471 -0.005308 6 19 -0.033730 -0.027467 STATE # 2 ENERGY = 7.547659 EV OSCILLATOR STRENGTH = 0.000600 LAMBDA DIAGNOSTIC = 0.606 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058977 0.000210 6 9 -0.982067 0.021328 7 9 0.117622 0.005654 8 9 -0.041475 0.006847 8 10 -0.036576 0.000040 8 11 0.087614 0.003496 6 12 -0.050715 -0.002417 6 18 0.055536 -0.003162 STATE # 3 ENERGY = 7.843130 EV OSCILLATOR STRENGTH = 0.002449 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.045993 -0.000379 6 9 -0.056097 0.003703 7 9 -0.135531 0.006248 8 10 0.979565 -0.015396 8 11 -0.046408 0.000550 8 12 0.099850 0.000045 8 13 0.037069 -0.002152 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4161125572 0.000 1 A -78.3057407300 3.003 -0.7292 -0.0904 0.0125 0.0397 2 A -78.1387411931 7.548 -0.0206 -0.0522 0.0098 0.0006 3 A -78.1278828036 7.843 -0.0163 -0.0804 -0.0776 0.0024 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.544 -0.0545 0.0150 0.1396 0.1506 0.0025 1 -> 3 4.840 -0.4044 -0.3259 0.1201 0.5331 0.0337 2 -> 3 0.295 -0.1115 0.0480 -0.0481 0.1306 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3057407300 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.40 TOTAL CPU TIME = 1069.9 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1095.2 SECONDS, CPU UTILIZATION IS 97.69% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.309E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.218E-04 ITER# 2 ERROR = 8.352E-05 ITER# 3 ERROR = 5.554E-06 ITER# 4 ERROR = 6.409E-07 ITER# 5 ERROR = 2.895E-08 ITER# 6 ERROR = 1.681E-09 ITER# 7 ERROR = 1.624E-10 ITER# 8 ERROR = 4.226E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400240 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.28 TOTAL CPU TIME = 1073.1 ( 17.9 MIN) TOTAL WALL CLOCK TIME= 1098.5 SECONDS, CPU UTILIZATION IS 97.69% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1073.1 ( 17.9 MIN) TOTAL WALL CLOCK TIME= 1098.5 SECONDS, CPU UTILIZATION IS 97.69% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090474 WORDS. STEP CPU TIME = 5.28 TOTAL CPU TIME = 1078.4 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1104.4 SECONDS, CPU UTILIZATION IS 97.65% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 1078.5 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1104.5 SECONDS, CPU UTILIZATION IS 97.65% NSERCH= 59 ENERGY= -78.3057407 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019071 -0.0016301 -0.0069366 2 C 6.0 -0.0014869 0.0024355 -0.0084347 3 H 1.0 0.0100446 -0.0066653 -0.0104071 4 H 1.0 0.0018157 0.0058516 0.0165550 5 H 1.0 -0.0072179 0.0065646 -0.0082694 6 H 1.0 -0.0050626 -0.0065562 0.0174928 MAXIMUM GRADIENT = 0.0174928 RMS GRADIENT = 0.0082903 NSERCH: 59 E= -78.3057407300 GRAD. MAX= 0.0174928 R.M.S.= 0.0082903 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001111593 PREDICTED ENERGY CHANGE WAS -0.0001112942 RATIO= 0.999 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.039911 RADIUS OF STEP TAKEN= 0.03991 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 60 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0409814229 0.0152811469 -0.2442484862 C 6.0 -1.3621708043 0.0130977012 -0.2397331974 H 1.0 -1.6656556917 -0.6617938439 0.5692370823 H 1.0 -2.0329587863 0.8630002617 -0.3198352494 H 1.0 0.4196294986 0.6592040475 0.5610867485 H 1.0 0.6390833609 -0.8887953135 -0.3272308978 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4031612 * 2.0081831 * 2.2417781 * 1.0984425 * 2 C 1.4031612 * 0.0000000 1.0963643 * 1.0856828 * 2.0575661 * 3 H 2.0081831 * 1.0963643 * 0.0000000 1.8028750 * 2.4685048 * 4 H 2.2417781 * 1.0856828 * 1.8028750 * 0.0000000 2.6139521 * 5 H 1.0984425 * 2.0575661 * 2.4685048 * 2.6139521 * 0.0000000 6 H 1.0871827 * 2.1968352 * 2.4833458 * 3.1950981 1.7982131 * 6 H 1 C 1.0871827 * 2 C 2.1968352 * 3 H 2.4833458 * 4 H 3.1950981 5 H 1.7982131 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1078.5 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1104.5 SECONDS, CPU UTILIZATION IS 97.65% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262097 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1078.5 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1104.5 SECONDS, CPU UTILIZATION IS 97.65% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4125205979 -78.4125205979 0.002155018 0.003265559 2 1 0 -78.4125619282 -0.0000413302 0.000764865 0.000782203 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4126483692 -0.0000864411 0.000561134 0.000823150 4 3 0 -78.4126494763 -0.0000011071 0.000334362 0.000317716 5 4 0 -78.4126497072 -0.0000002309 0.000111467 0.000107495 6 5 0 -78.4126497475 -0.0000000402 0.000049783 0.000042331 7 6 0 -78.4126497534 -0.0000000059 0.000015447 0.000021633 8 7 0 -78.4126497555 -0.0000000021 0.000006628 0.000006160 9 8 0 -78.4126497558 -0.0000000003 0.000001359 0.000001265 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4126497558 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3415270540 TOTAL ELECTRON NUMBER = 16.0000126321 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.98 TOTAL CPU TIME = 1082.5 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1108.7 SECONDS, CPU UTILIZATION IS 97.64% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28923 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306068 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589100 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.528282 EV STATE NUMBER 2 ENERGY = 7.714952 EV STATE NUMBER 3 ENERGY = 7.906831 EV MAX ERROR = 6.168E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.926925 EV STATE NUMBER 2 ENERGY = 7.509418 EV STATE NUMBER 3 ENERGY = 7.799132 EV MAX ERROR = 1.620E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.909229 EV STATE NUMBER 2 ENERGY = 7.503142 EV STATE NUMBER 3 ENERGY = 7.793165 EV MAX ERROR = 4.747E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.908840 EV STATE NUMBER 2 ENERGY = 7.502516 EV STATE NUMBER 3 ENERGY = 7.790820 EV MAX ERROR = 2.473E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.908836 EV STATE NUMBER 2 ENERGY = 7.502367 EV STATE NUMBER 3 ENERGY = 7.790148 EV MAX ERROR = 2.677E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.908836 EV STATE NUMBER 2 ENERGY = 7.502352 EV STATE NUMBER 3 ENERGY = 7.790073 EV MAX ERROR = 1.457E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.908836 EV STATE NUMBER 2 ENERGY = 7.502352 EV STATE NUMBER 3 ENERGY = 7.790071 EV MAX ERROR = 1.424E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0019906 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.908836 EV OSCILLATOR STRENGTH = 0.038020 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.036851 -0.013687 6 9 -0.049135 0.003660 7 9 0.156579 0.032881 8 9 -1.011548 0.242169 4 10 -0.030204 -0.022213 8 11 -0.049426 -0.007089 7 12 -0.037537 -0.018933 6 14 -0.054243 -0.038229 8 14 -0.032125 0.005426 6 19 0.033096 0.027070 STATE # 2 ENERGY = 7.502352 EV OSCILLATOR STRENGTH = 0.000755 LAMBDA DIAGNOSTIC = 0.603 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058798 0.000284 6 9 -0.985436 0.021637 7 9 -0.090471 -0.006813 8 9 0.044479 -0.008062 8 10 -0.033113 -0.000036 8 11 -0.082156 -0.003550 6 12 0.050073 0.002243 8 14 -0.030236 0.018782 6 18 0.055727 -0.003037 STATE # 3 ENERGY = 7.790071 EV OSCILLATOR STRENGTH = 0.002218 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.045562 -0.000466 6 9 -0.045368 0.003233 7 9 0.111219 -0.005326 8 10 0.984647 -0.015673 8 11 0.037308 -0.000451 8 12 0.088708 -0.000063 8 13 -0.038830 0.002246 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4126497558 0.000 1 A -78.3057519920 2.909 -0.7243 -0.0934 0.0095 0.0380 2 A -78.1369433707 7.502 0.0299 0.0556 -0.0110 0.0008 3 A -78.1263699148 7.790 0.0063 0.0735 0.0786 0.0022 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.594 0.0585 -0.0125 -0.1460 0.1578 0.0028 1 -> 3 4.881 0.4115 0.3242 -0.1050 0.5342 0.0341 2 -> 3 0.288 -0.1093 0.0382 -0.0427 0.1234 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3057519920 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.40 TOTAL CPU TIME = 1087.9 ( 18.1 MIN) TOTAL WALL CLOCK TIME= 1114.1 SECONDS, CPU UTILIZATION IS 97.65% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.361E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.047E-04 ITER# 2 ERROR = 1.007E-04 ITER# 3 ERROR = 5.773E-06 ITER# 4 ERROR = 6.746E-07 ITER# 5 ERROR = 3.624E-08 ITER# 6 ERROR = 2.660E-09 ITER# 7 ERROR = 1.836E-10 ITER# 8 ERROR = 4.451E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400090 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.27 TOTAL CPU TIME = 1091.2 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1117.3 SECONDS, CPU UTILIZATION IS 97.66% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1091.2 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1117.4 SECONDS, CPU UTILIZATION IS 97.66% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090210 WORDS. STEP CPU TIME = 5.21 TOTAL CPU TIME = 1096.4 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1122.6 SECONDS, CPU UTILIZATION IS 97.67% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1096.5 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1122.7 SECONDS, CPU UTILIZATION IS 97.67% NSERCH= 60 ENERGY= -78.3057520 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019640 -0.0016679 -0.0070219 2 C 6.0 -0.0015780 0.0024165 -0.0085642 3 H 1.0 0.0103685 -0.0064584 -0.0102870 4 H 1.0 0.0017826 0.0057847 0.0165322 5 H 1.0 -0.0075193 0.0063827 -0.0081121 6 H 1.0 -0.0050179 -0.0064575 0.0174531 MAXIMUM GRADIENT = 0.0174531 RMS GRADIENT = 0.0082905 NSERCH: 60 E= -78.3057519920 GRAD. MAX= 0.0174531 R.M.S.= 0.0082905 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000112620 PREDICTED ENERGY CHANGE WAS -0.0000115586 RATIO= 0.974 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.026708 RADIUS OF STEP TAKEN= 0.02671 CURRENT TRUST RADIUS= 0.07982 BEGINNING GEOMETRY SEARCH POINT NSERCH= 61 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0411733697 0.0158087863 -0.2420284554 C 6.0 -1.3615912152 0.0136560000 -0.2353401559 H 1.0 -1.6725201670 -0.6675700223 0.5654322735 H 1.0 -2.0320784271 0.8631767550 -0.3198275379 H 1.0 0.4258934606 0.6639033116 0.5571922233 H 1.0 0.6380319789 -0.8889808306 -0.3261523474 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4027822 * 2.0138880 * 2.2410842 * 1.0985398 * 2 C 1.4027822 * 0.0000000 1.0963495 * 1.0855306 * 2.0605899 * 3 H 2.0138880 * 1.0963495 * 0.0000000 1.8044813 * 2.4852020 * 4 H 2.2410842 * 1.0855306 * 1.8044813 * 0.0000000 2.6173459 * 5 H 1.0985398 * 2.0605899 * 2.4852020 * 2.6173459 * 0.0000000 6 H 1.0871804 * 2.1957898 * 2.4864829 * 3.1936790 1.7990969 * 6 H 1 C 1.0871804 * 2 C 2.1957898 * 3 H 2.4864829 * 4 H 3.1936790 5 H 1.7990969 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1096.5 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1122.7 SECONDS, CPU UTILIZATION IS 97.67% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262252 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1096.5 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1122.7 SECONDS, CPU UTILIZATION IS 97.67% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4148391572 -78.4148391572 0.001587329 0.002389535 2 1 0 -78.4148595158 -0.0000203586 0.000495262 0.000471069 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4149610481 -0.0001015323 0.000367014 0.000634902 4 3 0 -78.4149619171 -0.0000008690 0.000251466 0.000158673 5 4 0 -78.4149619650 -0.0000000479 0.000128292 0.000103484 6 5 0 -78.4149620091 -0.0000000441 0.000043440 0.000039474 7 6 0 -78.4149620150 -0.0000000059 0.000007737 0.000011319 8 7 0 -78.4149620154 -0.0000000005 0.000003406 0.000003522 9 8 0 -78.4149620155 -0.0000000001 0.000000945 0.000001115 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4149620155 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3416584498 TOTAL ELECTRON NUMBER = 16.0000115853 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.97 TOTAL CPU TIME = 1100.5 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1126.7 SECONDS, CPU UTILIZATION IS 97.68% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28937 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306194 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589226 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.596803 EV STATE NUMBER 2 ENERGY = 7.745685 EV STATE NUMBER 3 ENERGY = 7.943009 EV MAX ERROR = 6.245E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.989909 EV STATE NUMBER 2 ENERGY = 7.539786 EV STATE NUMBER 3 ENERGY = 7.835170 EV MAX ERROR = 1.629E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.972003 EV STATE NUMBER 2 ENERGY = 7.533516 EV STATE NUMBER 3 ENERGY = 7.829115 EV MAX ERROR = 4.969E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.971614 EV STATE NUMBER 2 ENERGY = 7.532945 EV STATE NUMBER 3 ENERGY = 7.826539 EV MAX ERROR = 2.856E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.971609 EV STATE NUMBER 2 ENERGY = 7.532818 EV STATE NUMBER 3 ENERGY = 7.825750 EV MAX ERROR = 3.186E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.971609 EV STATE NUMBER 2 ENERGY = 7.532804 EV STATE NUMBER 3 ENERGY = 7.825658 EV MAX ERROR = 1.939E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.971609 EV STATE NUMBER 2 ENERGY = 7.532804 EV STATE NUMBER 3 ENERGY = 7.825654 EV MAX ERROR = 1.368E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0019428 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.971609 EV OSCILLATOR STRENGTH = 0.039171 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.036735 -0.013694 6 9 -0.049881 0.003220 7 9 0.156759 0.032821 8 9 -1.010329 0.237544 4 10 0.030594 0.022315 8 11 0.049335 0.006902 7 12 0.037720 0.018675 6 14 -0.054758 -0.038451 8 14 -0.031688 0.005342 6 19 -0.033512 -0.027322 STATE # 2 ENERGY = 7.532804 EV OSCILLATOR STRENGTH = 0.000663 LAMBDA DIAGNOSTIC = 0.605 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058924 0.000239 6 9 -0.983582 0.021445 7 9 -0.106097 -0.006129 8 9 0.042711 -0.007352 8 10 0.035352 -0.000016 8 11 0.085481 0.003512 6 12 -0.050494 -0.002353 6 18 -0.055638 0.003111 STATE # 3 ENERGY = 7.825654 EV OSCILLATOR STRENGTH = 0.002357 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.045872 -0.000407 6 9 -0.051842 0.003521 7 9 0.127022 -0.005915 8 10 -0.981510 0.015489 8 11 -0.043484 0.000522 8 12 -0.095548 -0.000008 8 13 0.037674 -0.002181 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4149620155 0.000 1 A -78.3057573745 2.972 0.7277 0.0914 -0.0118 0.0392 2 A -78.1381365491 7.533 -0.0246 -0.0537 0.0101 0.0007 3 A -78.1273745076 7.826 -0.0126 -0.0778 -0.0780 0.0024 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.561 0.0556 -0.0143 -0.1425 0.1537 0.0026 1 -> 3 4.854 0.4067 0.3253 -0.1146 0.5333 0.0338 2 -> 3 0.293 -0.1107 0.0439 -0.0463 0.1278 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3057573745 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.40 TOTAL CPU TIME = 1105.9 ( 18.4 MIN) TOTAL WALL CLOCK TIME= 1132.1 SECONDS, CPU UTILIZATION IS 97.69% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.318E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.388E-04 ITER# 2 ERROR = 8.870E-05 ITER# 3 ERROR = 5.611E-06 ITER# 4 ERROR = 6.481E-07 ITER# 5 ERROR = 3.057E-08 ITER# 6 ERROR = 1.904E-09 ITER# 7 ERROR = 1.690E-10 ITER# 8 ERROR = 4.301E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400230 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.28 TOTAL CPU TIME = 1109.2 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 1135.3 SECONDS, CPU UTILIZATION IS 97.69% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1109.2 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 1135.3 SECONDS, CPU UTILIZATION IS 97.69% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090452 WORDS. STEP CPU TIME = 5.20 TOTAL CPU TIME = 1114.4 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1140.6 SECONDS, CPU UTILIZATION IS 97.70% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1114.5 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1140.6 SECONDS, CPU UTILIZATION IS 97.70% NSERCH= 61 ENERGY= -78.3057574 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0020110 -0.0017039 -0.0069626 2 C 6.0 -0.0015972 0.0024718 -0.0084501 3 H 1.0 0.0101668 -0.0065860 -0.0103849 4 H 1.0 0.0018382 0.0057872 0.0165427 5 H 1.0 -0.0073337 0.0064941 -0.0082277 6 H 1.0 -0.0050852 -0.0064633 0.0174826 MAXIMUM GRADIENT = 0.0174826 RMS GRADIENT = 0.0082917 NSERCH: 61 E= -78.3057573745 GRAD. MAX= 0.0174826 R.M.S.= 0.0082917 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000053825 PREDICTED ENERGY CHANGE WAS -0.0000052042 RATIO= 1.034 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.045589 RADIUS OF STEP TAKEN= 0.04559 CURRENT TRUST RADIUS= 0.05342 BEGINNING GEOMETRY SEARCH POINT NSERCH= 62 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0409098773 0.0149342832 -0.2457673124 C 6.0 -1.3625213274 0.0127481270 -0.2427302609 H 1.0 -1.6609710345 -0.6576027383 0.5720580002 H 1.0 -2.0336369777 0.8627035857 -0.3200356247 H 1.0 0.4152949211 0.6557993129 0.5639667801 H 1.0 0.6398335413 -0.8885885706 -0.3282155822 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4034362 * 2.0043809 * 2.2423143 * 1.0984268 * 2 C 1.4034362 * 0.0000000 1.0965046 * 1.0857240 * 2.0554575 * 3 H 2.0043809 * 1.0965046 * 0.0000000 1.8016776 * 2.4568213 * 4 H 2.2423143 * 1.0857240 * 1.8016776 * 0.0000000 2.6118072 * 5 H 1.0984268 * 2.0554575 * 2.4568213 * 2.6118072 * 0.0000000 6 H 1.0871342 * 2.1975306 * 2.4814408 * 3.1960187 1.7976487 * 6 H 1 C 1.0871342 * 2 C 2.1975306 * 3 H 2.4814408 * 4 H 3.1960187 5 H 1.7976487 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1114.5 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1140.7 SECONDS, CPU UTILIZATION IS 97.70% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 261864 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1114.5 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1140.7 SECONDS, CPU UTILIZATION IS 97.70% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4108369286 -78.4108369286 0.002551953 0.003770479 2 1 0 -78.4108917795 -0.0000548509 0.000908080 0.000881017 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4109676437 -0.0000758642 0.000595939 0.000851551 4 3 0 -78.4109688886 -0.0000012449 0.000387044 0.000372187 5 4 0 -78.4109692180 -0.0000003294 0.000121381 0.000107388 6 5 0 -78.4109692631 -0.0000000451 0.000063877 0.000054973 7 6 0 -78.4109692735 -0.0000000104 0.000019278 0.000026170 8 7 0 -78.4109692767 -0.0000000032 0.000007623 0.000007211 9 8 0 -78.4109692771 -0.0000000004 0.000001506 0.000001312 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4109692771 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3414178957 TOTAL ELECTRON NUMBER = 16.0000136655 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.96 TOTAL CPU TIME = 1118.4 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1144.6 SECONDS, CPU UTILIZATION IS 97.71% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28928 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306113 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589145 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.477782 EV STATE NUMBER 2 ENERGY = 7.693284 EV STATE NUMBER 3 ENERGY = 7.880036 EV MAX ERROR = 6.112E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.880487 EV STATE NUMBER 2 ENERGY = 7.487916 EV STATE NUMBER 3 ENERGY = 7.772387 EV MAX ERROR = 1.612E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.862948 EV STATE NUMBER 2 ENERGY = 7.481623 EV STATE NUMBER 3 ENERGY = 7.766459 EV MAX ERROR = 4.620E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.862560 EV STATE NUMBER 2 ENERGY = 7.480954 EV STATE NUMBER 3 ENERGY = 7.764242 EV MAX ERROR = 2.249E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.862556 EV STATE NUMBER 2 ENERGY = 7.480787 EV STATE NUMBER 3 ENERGY = 7.763638 EV MAX ERROR = 2.376E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.862556 EV STATE NUMBER 2 ENERGY = 7.480772 EV STATE NUMBER 3 ENERGY = 7.763574 EV MAX ERROR = 1.194E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.862556 EV STATE NUMBER 2 ENERGY = 7.480772 EV STATE NUMBER 3 ENERGY = 7.763572 EV MAX ERROR = 1.463E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0020110 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.862556 EV OSCILLATOR STRENGTH = 0.037162 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.036910 -0.013670 6 9 -0.048383 0.004015 7 9 0.156410 0.032904 8 9 -1.012501 0.245684 8 11 -0.049447 -0.007202 7 12 -0.037412 -0.019121 6 14 -0.053841 -0.038041 8 14 -0.032413 0.005488 6 19 0.032778 0.026864 STATE # 2 ENERGY = 7.480772 EV OSCILLATOR STRENGTH = 0.000830 LAMBDA DIAGNOSTIC = 0.601 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058707 0.000318 6 9 -0.986677 0.021766 7 9 -0.078105 -0.007337 8 9 0.045713 -0.008579 8 10 -0.031668 -0.000071 8 11 -0.079762 -0.003574 6 12 0.049770 0.002160 8 14 -0.030435 0.018851 6 18 0.055779 -0.002979 STATE # 3 ENERGY = 7.763572 EV OSCILLATOR STRENGTH = 0.002145 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.045314 0.000502 6 9 -0.041285 0.003052 7 9 0.101566 -0.004971 8 10 0.986367 -0.015798 8 11 0.033217 -0.000400 8 12 0.084648 -0.000107 8 13 -0.039649 0.002294 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4109692771 0.000 1 A -78.3057722855 2.863 -0.7217 -0.0949 0.0080 0.0372 2 A -78.1360559584 7.481 0.0338 0.0570 -0.0116 0.0008 3 A -78.1256632547 7.764 0.0025 0.0707 0.0792 0.0021 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.618 0.0604 -0.0114 -0.1488 0.1610 0.0029 1 -> 3 4.901 0.4149 0.3234 -0.0992 0.5353 0.0344 2 -> 3 0.283 -0.1082 0.0342 -0.0405 0.1205 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3057722855 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.39 TOTAL CPU TIME = 1123.8 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1150.0 SECONDS, CPU UTILIZATION IS 97.72% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.391E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.592E-04 ITER# 2 ERROR = 1.062E-04 ITER# 3 ERROR = 5.898E-06 ITER# 4 ERROR = 6.973E-07 ITER# 5 ERROR = 4.118E-08 ITER# 6 ERROR = 3.252E-09 ITER# 7 ERROR = 1.903E-10 ITER# 8 ERROR = 4.545E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400140 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.29 TOTAL CPU TIME = 1127.1 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1153.3 SECONDS, CPU UTILIZATION IS 97.73% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1127.1 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1153.3 SECONDS, CPU UTILIZATION IS 97.73% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2089891 WORDS. STEP CPU TIME = 5.24 TOTAL CPU TIME = 1132.4 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1158.6 SECONDS, CPU UTILIZATION IS 97.74% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1132.5 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1158.7 SECONDS, CPU UTILIZATION IS 97.74% NSERCH= 62 ENERGY= -78.3057723 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019748 -0.0016920 -0.0071076 2 C 6.0 -0.0015650 0.0024672 -0.0086978 3 H 1.0 0.0104704 -0.0064191 -0.0101670 4 H 1.0 0.0017598 0.0057437 0.0165387 5 H 1.0 -0.0076469 0.0063335 -0.0080058 6 H 1.0 -0.0049932 -0.0064334 0.0174395 MAXIMUM GRADIENT = 0.0174395 RMS GRADIENT = 0.0082947 NSERCH: 62 E= -78.3057722855 GRAD. MAX= 0.0174395 R.M.S.= 0.0082947 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000149110 PREDICTED ENERGY CHANGE WAS -0.0000149347 RATIO= 0.998 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.072705 RADIUS OF STEP TAKEN= 0.07270 CURRENT TRUST RADIUS= 0.09118 BEGINNING GEOMETRY SEARCH POINT NSERCH= 63 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0412972120 0.0163895886 -0.2396457915 C 6.0 -1.3609311024 0.0141595961 -0.2306424596 H 1.0 -1.6797561604 -0.6733320008 0.5618694343 H 1.0 -2.0312014040 0.8632822739 -0.3202524414 H 1.0 0.4323731112 0.6685366660 0.5534485636 H 1.0 0.6371273436 -0.8890421237 -0.3255013054 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4022590 * 2.0199424 * 2.2403069 * 1.0987424 * 2 C 1.4022590 * 0.0000000 1.0965260 * 1.0854960 * 2.0637219 * 3 H 2.0199424 * 1.0965260 * 0.0000000 1.8063322 * 2.5023534 * 4 H 2.2403069 * 1.0854960 * 1.8063322 * 0.0000000 2.6211598 * 5 H 1.0987424 * 2.0637219 * 2.5023534 * 2.6211598 * 0.0000000 6 H 1.0872862 * 2.1947686 * 2.4903628 * 3.1922792 1.8001469 * 6 H 1 C 1.0872862 * 2 C 2.1947686 * 3 H 2.4903628 * 4 H 3.1922792 5 H 1.8001469 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1132.5 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1158.7 SECONDS, CPU UTILIZATION IS 97.74% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262369 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1132.5 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1158.7 SECONDS, CPU UTILIZATION IS 97.74% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4169759317 -78.4169759317 0.004168889 0.006307408 2 1 0 -78.4171199786 -0.0001440469 0.001367339 0.001276608 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4172438535 -0.0001238749 0.000921884 0.000848277 4 3 0 -78.4172455598 -0.0000017064 0.000526210 0.000477733 5 4 0 -78.4172461886 -0.0000006288 0.000177504 0.000137656 6 5 0 -78.4172462497 -0.0000000610 0.000101343 0.000091999 7 6 0 -78.4172462812 -0.0000000315 0.000021061 0.000028384 8 7 0 -78.4172462848 -0.0000000036 0.000008473 0.000008625 9 8 0 -78.4172462853 -0.0000000004 0.000002294 0.000001810 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4172462853 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3417298272 TOTAL ELECTRON NUMBER = 16.0000114716 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.97 TOTAL CPU TIME = 1136.5 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1162.8 SECONDS, CPU UTILIZATION IS 97.73% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28944 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306257 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589289 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.662976 EV STATE NUMBER 2 ENERGY = 7.776903 EV STATE NUMBER 3 ENERGY = 7.977673 EV MAX ERROR = 6.321E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.050842 EV STATE NUMBER 2 ENERGY = 7.570526 EV STATE NUMBER 3 ENERGY = 7.869617 EV MAX ERROR = 1.637E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.032744 EV STATE NUMBER 2 ENERGY = 7.564236 EV STATE NUMBER 3 ENERGY = 7.863445 EV MAX ERROR = 5.238E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.032353 EV STATE NUMBER 2 ENERGY = 7.563714 EV STATE NUMBER 3 ENERGY = 7.860580 EV MAX ERROR = 3.322E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.032349 EV STATE NUMBER 2 ENERGY = 7.563608 EV STATE NUMBER 3 ENERGY = 7.859650 EV MAX ERROR = 3.769E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.032349 EV STATE NUMBER 2 ENERGY = 7.563595 EV STATE NUMBER 3 ENERGY = 7.859536 EV MAX ERROR = 2.591E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.032349 EV STATE NUMBER 2 ENERGY = 7.563595 EV STATE NUMBER 3 ENERGY = 7.859532 EV MAX ERROR = 1.310E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0018681 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.032349 EV OSCILLATOR STRENGTH = 0.040241 LAMBDA DIAGNOSTIC = 0.848 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.036573 0.013682 6 9 -0.050525 0.002788 7 9 -0.156720 -0.032746 8 9 1.009231 -0.233177 4 10 0.030982 0.022418 8 11 -0.049213 -0.006692 7 12 -0.037891 -0.018402 6 14 -0.055214 -0.038637 8 14 0.031180 -0.005264 6 19 -0.033908 -0.027559 STATE # 2 ENERGY = 7.563595 EV OSCILLATOR STRENGTH = 0.000570 LAMBDA DIAGNOSTIC = 0.607 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.059048 0.000194 6 9 0.981164 -0.021234 7 9 -0.123446 -0.005377 8 9 0.040590 -0.006523 8 10 0.037859 -0.000072 8 11 0.089422 0.003462 6 12 0.050931 0.002472 6 18 -0.055482 0.003198 STATE # 3 ENERGY = 7.859532 EV OSCILLATOR STRENGTH = 0.002548 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.046167 0.000335 6 9 0.059810 -0.003860 7 9 0.144753 -0.006576 8 10 -0.977456 0.015296 8 11 -0.049893 0.000593 8 12 -0.103526 -0.000090 8 13 -0.036461 0.002110 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4172462853 0.000 1 A -78.3058095069 3.032 -0.7304 -0.0893 0.0141 0.0402 2 A -78.1392892702 7.564 -0.0182 -0.0515 0.0093 0.0006 3 A -78.1284138013 7.860 -0.0200 -0.0825 -0.0776 0.0025 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.531 -0.0526 0.0161 0.1385 0.1491 0.0025 1 -> 3 4.827 -0.4016 -0.3268 0.1253 0.5327 0.0336 2 -> 3 0.296 -0.1125 0.0508 -0.0502 0.1333 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3058095069 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.48 TOTAL CPU TIME = 1141.9 ( 19.0 MIN) TOTAL WALL CLOCK TIME= 1169.2 SECONDS, CPU UTILIZATION IS 97.67% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.272E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.886E-04 ITER# 2 ERROR = 6.923E-05 ITER# 3 ERROR = 5.436E-06 ITER# 4 ERROR = 6.262E-07 ITER# 5 ERROR = 2.627E-08 ITER# 6 ERROR = 1.283E-09 ITER# 7 ERROR = 1.446E-10 ITER# 8 ERROR = 4.096E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400300 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.32 TOTAL CPU TIME = 1145.3 ( 19.1 MIN) TOTAL WALL CLOCK TIME= 1172.5 SECONDS, CPU UTILIZATION IS 97.68% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1145.3 ( 19.1 MIN) TOTAL WALL CLOCK TIME= 1172.5 SECONDS, CPU UTILIZATION IS 97.68% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090540 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 1150.5 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1177.8 SECONDS, CPU UTILIZATION IS 97.68% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1150.6 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1177.9 SECONDS, CPU UTILIZATION IS 97.69% NSERCH= 63 ENERGY= -78.3058095 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019489 -0.0017154 -0.0069702 2 C 6.0 -0.0014749 0.0025357 -0.0083888 3 H 1.0 0.0099185 -0.0068031 -0.0104096 4 H 1.0 0.0018533 0.0058629 0.0165507 5 H 1.0 -0.0071322 0.0066555 -0.0083025 6 H 1.0 -0.0051137 -0.0065356 0.0175205 MAXIMUM GRADIENT = 0.0175205 RMS GRADIENT = 0.0082965 NSERCH: 63 E= -78.3058095069 GRAD. MAX= 0.0175205 R.M.S.= 0.0082965 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000372214 PREDICTED ENERGY CHANGE WAS -0.0000372378 RATIO= 1.000 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.054833 RADIUS OF STEP TAKEN= 0.05483 CURRENT TRUST RADIUS= 0.14541 BEGINNING GEOMETRY SEARCH POINT NSERCH= 64 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0409840757 0.0153759602 -0.2441257773 C 6.0 -1.3621124438 0.0131229826 -0.2395515799 H 1.0 -1.6656522235 -0.6613633292 0.5696910108 H 1.0 -2.0331530936 0.8626867259 -0.3204540993 H 1.0 0.4197029601 0.6587550262 0.5615404979 H 1.0 0.6391397252 -0.8885833656 -0.3278240522 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4031058 * 2.0082035 * 2.2418311 * 1.0983910 * 2 C 1.4031058 * 0.0000000 1.0963310 * 1.0856331 * 2.0575362 * 3 H 2.0082035 * 1.0963310 * 0.0000000 1.8028155 * 2.4680934 * 4 H 2.2418311 * 1.0856331 * 1.8028155 * 0.0000000 2.6145756 * 5 H 1.0983910 * 2.0575362 * 2.4680934 * 2.6145756 * 0.0000000 6 H 1.0871697 * 2.1967878 * 2.4837931 * 3.1950196 1.7981596 * 6 H 1 C 1.0871697 * 2 C 2.1967878 * 3 H 2.4837931 * 4 H 3.1950196 5 H 1.7981596 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1150.6 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1177.9 SECONDS, CPU UTILIZATION IS 97.69% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262107 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1150.6 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1177.9 SECONDS, CPU UTILIZATION IS 97.69% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4123332153 -78.4123332153 0.003039336 0.004531325 2 1 0 -78.4124125510 -0.0000793357 0.001076921 0.001060171 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4125028096 -0.0000902587 0.000620039 0.000879031 4 3 0 -78.4125042406 -0.0000014309 0.000389359 0.000424158 5 4 0 -78.4125046767 -0.0000004361 0.000098108 0.000109467 6 5 0 -78.4125047219 -0.0000000453 0.000046555 0.000033419 7 6 0 -78.4125047256 -0.0000000037 0.000019909 0.000028863 8 7 0 -78.4125047292 -0.0000000035 0.000008529 0.000006816 9 8 0 -78.4125047296 -0.0000000004 0.000001693 0.000001469 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4125047296 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3415652161 TOTAL ELECTRON NUMBER = 16.0000132565 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.96 TOTAL CPU TIME = 1154.6 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1181.8 SECONDS, CPU UTILIZATION IS 97.69% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28932 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306149 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589181 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.521651 EV STATE NUMBER 2 ENERGY = 7.713590 EV STATE NUMBER 3 ENERGY = 7.904602 EV MAX ERROR = 6.163E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.920812 EV STATE NUMBER 2 ENERGY = 7.507959 EV STATE NUMBER 3 ENERGY = 7.796903 EV MAX ERROR = 1.617E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.903148 EV STATE NUMBER 2 ENERGY = 7.501670 EV STATE NUMBER 3 ENERGY = 7.790937 EV MAX ERROR = 4.736E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.902760 EV STATE NUMBER 2 ENERGY = 7.501040 EV STATE NUMBER 3 ENERGY = 7.788601 EV MAX ERROR = 2.450E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.902756 EV STATE NUMBER 2 ENERGY = 7.500889 EV STATE NUMBER 3 ENERGY = 7.787937 EV MAX ERROR = 2.632E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.902756 EV STATE NUMBER 2 ENERGY = 7.500874 EV STATE NUMBER 3 ENERGY = 7.787864 EV MAX ERROR = 1.427E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.902756 EV STATE NUMBER 2 ENERGY = 7.500874 EV STATE NUMBER 3 ENERGY = 7.787861 EV MAX ERROR = 1.429E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0019680 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.902756 EV OSCILLATOR STRENGTH = 0.037882 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.036806 -0.013670 6 9 -0.048977 0.003685 7 9 0.156359 0.032884 8 9 -1.011707 0.242614 4 10 -0.030175 -0.022209 8 11 -0.049412 -0.007078 7 12 -0.037511 -0.018931 6 14 -0.054176 -0.038204 8 14 -0.032084 0.005429 6 19 0.033065 0.027050 STATE # 2 ENERGY = 7.500874 EV OSCILLATOR STRENGTH = 0.000761 LAMBDA DIAGNOSTIC = 0.603 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058796 0.000290 6 9 -0.985499 0.021658 7 9 -0.089644 -0.006844 8 9 0.044472 -0.008078 8 10 -0.033279 -0.000035 8 11 -0.082178 -0.003542 6 12 0.050061 0.002249 8 14 -0.030276 0.018774 6 18 0.055713 -0.003040 STATE # 3 ENERGY = 7.787861 EV OSCILLATOR STRENGTH = 0.002223 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.045566 -0.000462 6 9 -0.045365 0.003229 7 9 0.110745 -0.005298 8 10 0.984750 -0.015678 8 11 0.036876 -0.000452 8 12 0.088345 -0.000065 8 13 -0.038873 0.002247 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4125047296 0.000 1 A -78.3058303997 2.903 -0.7238 -0.0936 0.0096 0.0379 2 A -78.1368526558 7.501 0.0301 0.0558 -0.0110 0.0008 3 A -78.1263060917 7.788 0.0058 0.0734 0.0789 0.0022 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.598 0.0587 -0.0126 -0.1466 0.1584 0.0028 1 -> 3 4.885 0.4115 0.3243 -0.1047 0.5343 0.0342 2 -> 3 0.287 -0.1095 0.0380 -0.0429 0.1236 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3058303997 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.49 TOTAL CPU TIME = 1160.0 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 1187.3 SECONDS, CPU UTILIZATION IS 97.70% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.345E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.025E-04 ITER# 2 ERROR = 1.003E-04 ITER# 3 ERROR = 5.768E-06 ITER# 4 ERROR = 6.735E-07 ITER# 5 ERROR = 3.617E-08 ITER# 6 ERROR = 2.652E-09 ITER# 7 ERROR = 1.835E-10 ITER# 8 ERROR = 4.459E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400180 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.34 TOTAL CPU TIME = 1163.4 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1190.7 SECONDS, CPU UTILIZATION IS 97.71% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1163.4 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1190.7 SECONDS, CPU UTILIZATION IS 97.71% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090320 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 1168.6 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1195.9 SECONDS, CPU UTILIZATION IS 97.72% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1168.7 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1196.0 SECONDS, CPU UTILIZATION IS 97.72% NSERCH= 64 ENERGY= -78.3058304 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019999 -0.0016601 -0.0070113 2 C 6.0 -0.0016105 0.0024369 -0.0085714 3 H 1.0 0.0103791 -0.0064538 -0.0102913 4 H 1.0 0.0017922 0.0057625 0.0165387 5 H 1.0 -0.0075347 0.0063707 -0.0081213 6 H 1.0 -0.0050259 -0.0064562 0.0174567 MAXIMUM GRADIENT = 0.0174567 RMS GRADIENT = 0.0082937 NSERCH: 64 E= -78.3058303997 GRAD. MAX= 0.0174567 R.M.S.= 0.0082937 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000208928 PREDICTED ENERGY CHANGE WAS -0.0000218240 RATIO= 0.957 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.006296 RADIUS OF STEP TAKEN= 0.00630 CURRENT TRUST RADIUS= 0.10967 BEGINNING GEOMETRY SEARCH POINT NSERCH= 65 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0409702885 0.0152131222 -0.2446712883 C 6.0 -1.3622177451 0.0130135500 -0.2405849121 H 1.0 -1.6641065918 -0.6599939180 0.5706263491 H 1.0 -2.0333381951 0.8626187679 -0.3204533228 H 1.0 0.4181908125 0.6576703509 0.5624786250 H 1.0 0.6394104310 -0.8885278731 -0.3281194509 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4031957 * 2.0069634 * 2.2420069 * 1.0984251 * 2 C 1.4031957 * 0.0000000 1.0964213 * 1.0856384 * 2.0567810 * 3 H 2.0069634 * 1.0964213 * 0.0000000 1.8024163 * 2.4641972 * 4 H 2.2420069 * 1.0856384 * 1.8024163 * 0.0000000 2.6137267 * 5 H 1.0984251 * 2.0567810 * 2.4641972 * 2.6137267 * 0.0000000 6 H 1.0871256 * 2.1970331 * 2.4831759 * 3.1953339 1.7980078 * 6 H 1 C 1.0871256 * 2 C 2.1970331 * 3 H 2.4831759 * 4 H 3.1953339 5 H 1.7980078 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1168.7 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1196.0 SECONDS, CPU UTILIZATION IS 97.72% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262039 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1168.7 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1196.0 SECONDS, CPU UTILIZATION IS 97.72% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4118648485 -78.4118648485 0.000493016 0.000731575 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -78.4119488951 -0.0000840465 0.000450317 0.000701083 3 2 0 -78.4119496704 -0.0000007753 0.000046403 0.000085591 4 3 0 -78.4119496886 -0.0000000182 0.000035980 0.000037897 5 4 0 -78.4119496910 -0.0000000024 0.000024196 0.000020358 6 5 0 -78.4119496924 -0.0000000015 0.000006109 0.000008486 7 6 0 -78.4119496928 -0.0000000003 0.000002658 0.000002484 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.3 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4119496928 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3415218342 TOTAL ELECTRON NUMBER = 16.0000134744 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.36 TOTAL CPU TIME = 1172.1 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1199.4 SECONDS, CPU UTILIZATION IS 97.72% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28928 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306113 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589145 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.505170 EV STATE NUMBER 2 ENERGY = 7.706700 EV STATE NUMBER 3 ENERGY = 7.895620 EV MAX ERROR = 6.145E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.905652 EV STATE NUMBER 2 ENERGY = 7.501125 EV STATE NUMBER 3 ENERGY = 7.787933 EV MAX ERROR = 1.615E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.888038 EV STATE NUMBER 2 ENERGY = 7.494832 EV STATE NUMBER 3 ENERGY = 7.781984 EV MAX ERROR = 4.685E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.887650 EV STATE NUMBER 2 ENERGY = 7.494188 EV STATE NUMBER 3 ENERGY = 7.779698 EV MAX ERROR = 2.371E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.887646 EV STATE NUMBER 2 ENERGY = 7.494031 EV STATE NUMBER 3 ENERGY = 7.779057 EV MAX ERROR = 2.532E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.887646 EV STATE NUMBER 2 ENERGY = 7.494017 EV STATE NUMBER 3 ENERGY = 7.778988 EV MAX ERROR = 1.331E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.887646 EV STATE NUMBER 2 ENERGY = 7.494016 EV STATE NUMBER 3 ENERGY = 7.778985 EV MAX ERROR = 1.444E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0019784 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.887646 EV OSCILLATOR STRENGTH = 0.037601 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.036831 0.013665 6 9 0.048672 -0.003816 7 9 -0.156340 -0.032890 8 9 1.012011 -0.243749 4 10 0.030081 0.022184 8 11 0.049422 0.007116 7 12 0.037482 0.019001 6 14 0.054039 0.038135 8 14 0.032184 -0.005449 6 19 -0.032956 -0.026976 STATE # 2 ENERGY = 7.494016 EV OSCILLATOR STRENGTH = 0.000789 LAMBDA DIAGNOSTIC = 0.602 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058767 0.000302 6 9 -0.985993 0.021699 7 9 -0.084826 -0.007043 8 9 0.044940 -0.008273 8 10 -0.032762 -0.000046 8 11 -0.081326 -0.003550 6 12 0.049963 0.002217 8 14 -0.030336 0.018800 6 18 0.055740 -0.003017 STATE # 3 ENERGY = 7.778985 EV OSCILLATOR STRENGTH = 0.002195 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.045486 0.000473 6 9 0.043837 -0.003160 7 9 -0.107350 0.005172 8 10 -0.985375 0.015722 8 11 -0.035489 0.000434 8 12 -0.086865 0.000080 8 13 0.039166 -0.002264 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4119496928 0.000 1 A -78.3058306586 2.888 0.7229 0.0941 -0.0091 0.0376 2 A -78.1365496448 7.494 0.0316 0.0564 -0.0112 0.0008 3 A -78.1260772313 7.779 -0.0045 -0.0723 -0.0791 0.0022 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.606 -0.0591 0.0123 0.1476 0.1595 0.0029 1 -> 3 4.891 0.4128 0.3241 -0.1026 0.5348 0.0343 2 -> 3 0.285 0.1092 -0.0365 0.0421 0.1226 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3058306586 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.50 TOTAL CPU TIME = 1177.6 ( 19.6 MIN) TOTAL WALL CLOCK TIME= 1204.9 SECONDS, CPU UTILIZATION IS 97.73% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.356E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.192E-04 ITER# 2 ERROR = 1.023E-04 ITER# 3 ERROR = 5.807E-06 ITER# 4 ERROR = 6.805E-07 ITER# 5 ERROR = 3.767E-08 ITER# 6 ERROR = 2.838E-09 ITER# 7 ERROR = 1.858E-10 ITER# 8 ERROR = 4.489E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400140 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.33 TOTAL CPU TIME = 1180.9 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1208.2 SECONDS, CPU UTILIZATION IS 97.74% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1180.9 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1208.2 SECONDS, CPU UTILIZATION IS 97.74% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090298 WORDS. STEP CPU TIME = 5.24 TOTAL CPU TIME = 1186.2 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1213.5 SECONDS, CPU UTILIZATION IS 97.75% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1186.3 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1213.6 SECONDS, CPU UTILIZATION IS 97.75% NSERCH= 65 ENERGY= -78.3058307 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0020040 -0.0017024 -0.0070572 2 C 6.0 -0.0015960 0.0024792 -0.0086337 3 H 1.0 0.0104039 -0.0064542 -0.0102320 4 H 1.0 0.0017872 0.0057417 0.0165422 5 H 1.0 -0.0075740 0.0063696 -0.0080695 6 H 1.0 -0.0050250 -0.0064339 0.0174501 MAXIMUM GRADIENT = 0.0174501 RMS GRADIENT = 0.0082951 NSERCH: 65 E= -78.3058306586 GRAD. MAX= 0.0174501 R.M.S.= 0.0082951 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000002589 PREDICTED ENERGY CHANGE WAS -0.0000002979 RATIO= 0.869 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.170659 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03366932 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 66 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0410923366 0.0164021738 -0.2401524662 C 6.0 -1.3611338169 0.0139326091 -0.2321056416 H 1.0 -1.6771065805 -0.6705742308 0.5639011803 H 1.0 -2.0319299092 0.8627546107 -0.3212163949 H 1.0 0.4304832421 0.6661164878 0.5555834798 H 1.0 0.6375037279 -0.8886376506 -0.3267341574 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4022514 * 2.0175843 * 2.2406037 * 1.0986126 * 2 C 1.4022514 * 0.0000000 1.0963646 * 1.0855445 * 2.0629323 * 3 H 2.0175843 * 1.0963646 * 0.0000000 1.8056661 * 2.4957456 * 4 H 2.2406037 * 1.0855445 * 1.8056661 * 0.0000000 2.6212446 * 5 H 1.0986126 * 2.0629323 * 2.4957456 * 2.6212446 * 0.0000000 6 H 1.0873362 * 2.1950261 * 2.4896192 * 3.1926918 1.7996117 * 6 H 1 C 1.0873362 * 2 C 2.1950261 * 3 H 2.4896192 * 4 H 3.1926918 5 H 1.7996117 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1186.3 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1213.6 SECONDS, CPU UTILIZATION IS 97.75% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262367 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1186.3 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1213.6 SECONDS, CPU UTILIZATION IS 97.75% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4160192746 -78.4160192746 0.002852889 0.004440330 2 1 0 -78.4160888518 -0.0000695773 0.000930384 0.000888113 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4162066167 -0.0001177649 0.000655227 0.000646861 4 3 0 -78.4162077916 -0.0000011749 0.000414503 0.000317902 5 4 0 -78.4162080527 -0.0000002611 0.000173819 0.000131237 6 5 0 -78.4162081208 -0.0000000681 0.000077294 0.000069735 7 6 0 -78.4162081397 -0.0000000189 0.000013514 0.000018803 8 7 0 -78.4162081412 -0.0000000015 0.000005998 0.000006355 9 8 0 -78.4162081414 -0.0000000002 0.000001423 0.000001544 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4162081414 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3417550791 TOTAL ELECTRON NUMBER = 16.0000128061 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.97 TOTAL CPU TIME = 1190.3 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1217.6 SECONDS, CPU UTILIZATION IS 97.76% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28935 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306176 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589208 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.628459 EV STATE NUMBER 2 ENERGY = 7.763547 EV STATE NUMBER 3 ENERGY = 7.962121 EV MAX ERROR = 6.287E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.019127 EV STATE NUMBER 2 ENERGY = 7.557226 EV STATE NUMBER 3 ENERGY = 7.854151 EV MAX ERROR = 1.629E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.001157 EV STATE NUMBER 2 ENERGY = 7.550913 EV STATE NUMBER 3 ENERGY = 7.848024 EV MAX ERROR = 5.119E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.000768 EV STATE NUMBER 2 ENERGY = 7.550367 EV STATE NUMBER 3 ENERGY = 7.845284 EV MAX ERROR = 3.084E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.000764 EV STATE NUMBER 2 ENERGY = 7.550251 EV STATE NUMBER 3 ENERGY = 7.844428 EV MAX ERROR = 3.428E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.000764 EV STATE NUMBER 2 ENERGY = 7.550238 EV STATE NUMBER 3 ENERGY = 7.844325 EV MAX ERROR = 2.283E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.000764 EV STATE NUMBER 2 ENERGY = 7.550238 EV STATE NUMBER 3 ENERGY = 7.844320 EV MAX ERROR = 1.341E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0018544 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.000764 EV OSCILLATOR STRENGTH = 0.039610 LAMBDA DIAGNOSTIC = 0.848 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.036555 0.013663 6 9 0.050309 -0.002915 7 9 0.156226 0.032797 8 9 -1.009865 0.235369 4 10 0.030799 0.022377 8 11 0.049252 0.006755 7 12 0.037765 0.018472 6 14 0.054941 0.038548 8 14 -0.031274 0.005299 6 19 -0.033733 -0.027470 STATE # 2 ENERGY = 7.550238 EV OSCILLATOR STRENGTH = 0.000593 LAMBDA DIAGNOSTIC = 0.607 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058995 0.000216 6 9 -0.981709 0.021339 7 9 0.119660 0.005563 8 9 -0.041030 0.006710 8 10 -0.037323 0.000051 8 11 -0.088554 -0.003464 6 12 -0.050779 -0.002457 6 18 -0.055463 0.003191 STATE # 3 ENERGY = 7.844320 EV OSCILLATOR STRENGTH = 0.002481 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.046089 0.000353 6 9 -0.057356 0.003741 7 9 -0.136532 0.006254 8 10 0.979349 -0.015379 8 11 0.046355 -0.000566 8 12 0.099916 0.000054 8 13 0.036938 -0.002137 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4162081414 0.000 1 A -78.3059320849 3.001 -0.7283 -0.0905 0.0132 0.0396 2 A -78.1387420057 7.550 -0.0195 -0.0522 0.0098 0.0006 3 A -78.1279346554 7.844 -0.0161 -0.0807 -0.0784 0.0025 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.549 -0.0546 0.0155 0.1400 0.1510 0.0025 1 -> 3 4.844 -0.4035 -0.3267 0.1204 0.5329 0.0337 2 -> 3 0.294 -0.1125 0.0491 -0.0491 0.1322 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3059320849 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.52 TOTAL CPU TIME = 1195.8 ( 19.9 MIN) TOTAL WALL CLOCK TIME= 1223.6 SECONDS, CPU UTILIZATION IS 97.72% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.264E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.066E-04 ITER# 2 ERROR = 7.814E-05 ITER# 3 ERROR = 5.506E-06 ITER# 4 ERROR = 6.336E-07 ITER# 5 ERROR = 2.792E-08 ITER# 6 ERROR = 1.530E-09 ITER# 7 ERROR = 1.569E-10 ITER# 8 ERROR = 4.204E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400210 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.34 TOTAL CPU TIME = 1199.1 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1227.3 SECONDS, CPU UTILIZATION IS 97.70% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1199.1 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1227.3 SECONDS, CPU UTILIZATION IS 97.70% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090452 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 1204.4 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1232.6 SECONDS, CPU UTILIZATION IS 97.71% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1204.5 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1232.7 SECONDS, CPU UTILIZATION IS 97.71% NSERCH= 66 ENERGY= -78.3059321 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019032 -0.0016276 -0.0069454 2 C 6.0 -0.0015118 0.0024497 -0.0084193 3 H 1.0 0.0100496 -0.0067005 -0.0104231 4 H 1.0 0.0018271 0.0058659 0.0165479 5 H 1.0 -0.0071938 0.0065703 -0.0082787 6 H 1.0 -0.0050744 -0.0065578 0.0175186 MAXIMUM GRADIENT = 0.0175186 RMS GRADIENT = 0.0082963 NSERCH: 66 E= -78.3059320849 GRAD. MAX= 0.0175186 R.M.S.= 0.0082963 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001014263 PREDICTED ENERGY CHANGE WAS -0.0001016221 RATIO= 0.998 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.040947 RADIUS OF STEP TAKEN= 0.04095 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 67 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0408922336 0.0155688844 -0.2435999440 C 6.0 -1.3619809037 0.0131729474 -0.2386501361 H 1.0 -1.6666692288 -0.6616969656 0.5697880421 H 1.0 -2.0332734429 0.8623913714 -0.3213636164 H 1.0 0.4208150952 0.6588312322 0.5615867205 H 1.0 0.6391252465 -0.8882734699 -0.3284850660 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4028839 * 2.0089936 * 2.2417223 * 1.0983867 * 2 C 1.4028839 * 0.0000000 1.0962922 * 1.0856552 * 2.0580610 * 3 H 2.0089936 * 1.0962922 * 0.0000000 1.8031626 * 2.4701119 * 4 H 2.2417223 * 1.0856552 * 1.8031626 * 0.0000000 2.6160253 * 5 H 1.0983867 * 2.0580610 * 2.4701119 * 2.6160253 * 0.0000000 6 H 1.0872071 * 2.1966114 * 2.4849386 * 3.1947759 1.7981713 * 6 H 1 C 1.0872071 * 2 C 2.1966114 * 3 H 2.4849386 * 4 H 3.1947759 5 H 1.7981713 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1204.5 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1232.7 SECONDS, CPU UTILIZATION IS 97.71% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262171 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1204.5 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1232.7 SECONDS, CPU UTILIZATION IS 97.71% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4125240667 -78.4125240667 0.002222279 0.003349918 2 1 0 -78.4125679686 -0.0000439019 0.000794577 0.000801981 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4126614140 -0.0000934454 0.000560553 0.000831631 4 3 0 -78.4126625426 -0.0000011286 0.000339942 0.000325418 5 4 0 -78.4126627875 -0.0000002449 0.000111012 0.000107875 6 5 0 -78.4126628283 -0.0000000408 0.000050645 0.000042766 7 6 0 -78.4126628343 -0.0000000060 0.000016224 0.000022685 8 7 0 -78.4126628366 -0.0000000023 0.000006915 0.000006367 9 8 0 -78.4126628370 -0.0000000003 0.000001389 0.000001268 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4126628370 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3416185318 TOTAL ELECTRON NUMBER = 16.0000141235 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.98 TOTAL CPU TIME = 1208.5 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1236.7 SECONDS, CPU UTILIZATION IS 97.72% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28929 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306122 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589154 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.522896 EV STATE NUMBER 2 ENERGY = 7.716648 EV STATE NUMBER 3 ENERGY = 7.907024 EV MAX ERROR = 6.169E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.922009 EV STATE NUMBER 2 ENERGY = 7.510855 EV STATE NUMBER 3 ENERGY = 7.799311 EV MAX ERROR = 1.615E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.904361 EV STATE NUMBER 2 ENERGY = 7.504545 EV STATE NUMBER 3 ENERGY = 7.793342 EV MAX ERROR = 4.739E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.903974 EV STATE NUMBER 2 ENERGY = 7.503919 EV STATE NUMBER 3 ENERGY = 7.790997 EV MAX ERROR = 2.460E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.903970 EV STATE NUMBER 2 ENERGY = 7.503770 EV STATE NUMBER 3 ENERGY = 7.790330 EV MAX ERROR = 2.629E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.903970 EV STATE NUMBER 2 ENERGY = 7.503755 EV STATE NUMBER 3 ENERGY = 7.790256 EV MAX ERROR = 1.450E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.903970 EV STATE NUMBER 2 ENERGY = 7.503755 EV STATE NUMBER 3 ENERGY = 7.790254 EV MAX ERROR = 1.430E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0019282 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.903970 EV OSCILLATOR STRENGTH = 0.037852 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.036726 -0.013649 6 9 -0.048999 0.003623 7 9 0.156005 0.032888 8 9 -1.011734 0.242478 4 10 -0.030199 -0.022222 8 11 -0.049404 -0.007041 7 12 -0.037498 -0.018880 6 14 -0.054156 -0.038207 8 14 -0.031947 0.005422 6 19 0.033091 0.027073 STATE # 2 ENERGY = 7.503755 EV OSCILLATOR STRENGTH = 0.000744 LAMBDA DIAGNOSTIC = 0.604 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058814 0.000290 6 9 -0.985135 0.021656 7 9 -0.092687 -0.006720 8 9 0.044044 -0.007924 8 10 -0.033754 -0.000027 8 11 -0.083051 -0.003521 6 12 0.050127 0.002283 8 14 -0.030293 0.018731 6 18 0.055658 -0.003065 STATE # 3 ENERGY = 7.790254 EV OSCILLATOR STRENGTH = 0.002247 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.045639 0.000444 6 9 0.046371 -0.003262 7 9 -0.111703 0.005318 8 10 -0.984568 0.015662 8 11 -0.036976 0.000461 8 12 -0.088620 0.000058 8 13 0.038751 -0.002237 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4126628370 0.000 1 A -78.3059438910 2.904 -0.7233 -0.0936 0.0100 0.0379 2 A -78.1369048923 7.504 0.0289 0.0556 -0.0110 0.0007 3 A -78.1263762645 7.790 -0.0059 -0.0737 -0.0794 0.0022 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.600 0.0587 -0.0129 -0.1463 0.1582 0.0028 1 -> 3 4.886 -0.4109 -0.3249 0.1052 0.5342 0.0342 2 -> 3 0.286 0.1103 -0.0392 0.0436 0.1249 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3059438910 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.50 TOTAL CPU TIME = 1214.0 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 1242.2 SECONDS, CPU UTILIZATION IS 97.73% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.317E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.907E-04 ITER# 2 ERROR = 9.845E-05 ITER# 3 ERROR = 5.737E-06 ITER# 4 ERROR = 6.680E-07 ITER# 5 ERROR = 3.527E-08 ITER# 6 ERROR = 2.541E-09 ITER# 7 ERROR = 1.820E-10 ITER# 8 ERROR = 4.451E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400150 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.32 TOTAL CPU TIME = 1217.3 ( 20.3 MIN) TOTAL WALL CLOCK TIME= 1245.5 SECONDS, CPU UTILIZATION IS 97.73% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1217.3 ( 20.3 MIN) TOTAL WALL CLOCK TIME= 1245.5 SECONDS, CPU UTILIZATION IS 97.73% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090243 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 1222.5 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1250.8 SECONDS, CPU UTILIZATION IS 97.74% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1222.6 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1250.9 SECONDS, CPU UTILIZATION IS 97.74% NSERCH= 67 ENERGY= -78.3059439 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019535 -0.0016378 -0.0070064 2 C 6.0 -0.0015856 0.0024113 -0.0085632 3 H 1.0 0.0103759 -0.0064761 -0.0103057 4 H 1.0 0.0017798 0.0058013 0.0165356 5 H 1.0 -0.0075057 0.0063793 -0.0081324 6 H 1.0 -0.0050180 -0.0064780 0.0174721 MAXIMUM GRADIENT = 0.0174721 RMS GRADIENT = 0.0082962 NSERCH: 67 E= -78.3059438910 GRAD. MAX= 0.0174721 R.M.S.= 0.0082962 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000118062 PREDICTED ENERGY CHANGE WAS -0.0000121296 RATIO= 0.973 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.021670 RADIUS OF STEP TAKEN= 0.02167 CURRENT TRUST RADIUS= 0.08189 BEGINNING GEOMETRY SEARCH POINT NSERCH= 68 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0410445253 0.0159999880 -0.2417968989 C 6.0 -1.3615192883 0.0136496816 -0.2350727965 H 1.0 -1.6721988222 -0.6664008744 0.5666921061 H 1.0 -2.0325565653 0.8625315899 -0.3213749824 H 1.0 0.4259035929 0.6626390566 0.5584267393 H 1.0 0.6382355576 -0.8884254418 -0.3275981677 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4025819 * 2.0135859 * 2.2411537 * 1.0984609 * 2 C 1.4025819 * 0.0000000 1.0962744 * 1.0855135 * 2.0605119 * 3 H 2.0135859 * 1.0962744 * 0.0000000 1.8044820 * 2.4836363 * 4 H 2.2411537 * 1.0855135 * 1.8044820 * 0.0000000 2.6187849 * 5 H 1.0984609 * 2.0605119 * 2.4836363 * 2.6187849 * 0.0000000 6 H 1.0871910 * 2.1957504 * 2.4873997 * 3.1935904 1.7988680 * 6 H 1 C 1.0871910 * 2 C 2.1957504 * 3 H 2.4873997 * 4 H 3.1935904 5 H 1.7988680 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1222.6 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1250.9 SECONDS, CPU UTILIZATION IS 97.74% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262287 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1222.6 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1250.9 SECONDS, CPU UTILIZATION IS 97.74% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4144200641 -78.4144200641 0.001304969 0.001958944 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -78.4145380277 -0.0001179636 0.000697465 0.000854131 3 2 0 -78.4145393511 -0.0000013233 0.000313247 0.000287103 4 3 0 -78.4145395756 -0.0000002246 0.000127460 0.000112024 5 4 0 -78.4145396204 -0.0000000447 0.000034007 0.000047393 6 5 0 -78.4145396278 -0.0000000075 0.000016563 0.000010696 7 6 0 -78.4145396289 -0.0000000011 0.000005617 0.000007010 8 7 0 -78.4145396291 -0.0000000002 0.000001614 0.000001764 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4145396291 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3417322006 TOTAL ELECTRON NUMBER = 16.0000132132 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.89 TOTAL CPU TIME = 1226.5 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1254.8 SECONDS, CPU UTILIZATION IS 97.75% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28930 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306131 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589163 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.578560 EV STATE NUMBER 2 ENERGY = 7.741653 EV STATE NUMBER 3 ENERGY = 7.936383 EV MAX ERROR = 6.232E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.973154 EV STATE NUMBER 2 ENERGY = 7.535552 EV STATE NUMBER 3 ENERGY = 7.828554 EV MAX ERROR = 1.622E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.955335 EV STATE NUMBER 2 ENERGY = 7.529247 EV STATE NUMBER 3 ENERGY = 7.822514 EV MAX ERROR = 4.918E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.954948 EV STATE NUMBER 2 ENERGY = 7.528665 EV STATE NUMBER 3 ENERGY = 7.819984 EV MAX ERROR = 2.762E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.954944 EV STATE NUMBER 2 ENERGY = 7.528534 EV STATE NUMBER 3 ENERGY = 7.819226 EV MAX ERROR = 3.019E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.954944 EV STATE NUMBER 2 ENERGY = 7.528520 EV STATE NUMBER 3 ENERGY = 7.819139 EV MAX ERROR = 1.822E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.954944 EV STATE NUMBER 2 ENERGY = 7.528520 EV STATE NUMBER 3 ENERGY = 7.819135 EV MAX ERROR = 1.382E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0018906 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.954944 EV OSCILLATOR STRENGTH = 0.038784 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.036630 -0.013654 6 9 -0.049571 0.003271 7 9 0.156165 0.032840 8 9 -1.010735 0.238695 4 10 0.030516 0.022305 8 11 0.049321 0.006888 7 12 0.037649 0.018674 6 14 -0.054572 -0.038384 8 14 -0.031593 0.005353 6 19 -0.033426 -0.027275 STATE # 2 ENERGY = 7.528520 EV OSCILLATOR STRENGTH = 0.000673 LAMBDA DIAGNOSTIC = 0.605 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058915 0.000255 6 9 -0.983668 0.021501 7 9 -0.104937 -0.006180 8 9 0.042652 -0.007366 8 10 0.035566 -0.000014 8 11 0.085692 0.003489 6 12 -0.050464 -0.002371 8 14 -0.030070 0.018654 6 18 -0.055589 0.003124 STATE # 3 ENERGY = 7.819135 EV OSCILLATOR STRENGTH = 0.002355 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.045893 -0.000397 6 9 -0.051527 0.003492 7 9 0.124318 -0.005786 8 10 -0.982087 0.015514 8 11 -0.041917 0.000519 8 12 -0.094082 0.000001 8 13 0.037815 -0.002183 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4145396291 0.000 1 A -78.3059474366 2.955 0.7260 0.0919 -0.0118 0.0388 2 A -78.1378716007 7.529 -0.0247 -0.0542 0.0103 0.0007 3 A -78.1271916855 7.819 -0.0109 -0.0772 -0.0789 0.0024 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.574 0.0564 -0.0143 -0.1436 0.1549 0.0027 1 -> 3 4.864 0.4070 0.3258 -0.1127 0.5334 0.0339 2 -> 3 0.291 -0.1115 0.0437 -0.0464 0.1284 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3059474366 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.39 TOTAL CPU TIME = 1231.9 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1260.2 SECONDS, CPU UTILIZATION IS 97.76% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.283E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.379E-04 ITER# 2 ERROR = 8.840E-05 ITER# 3 ERROR = 5.606E-06 ITER# 4 ERROR = 6.468E-07 ITER# 5 ERROR = 3.072E-08 ITER# 6 ERROR = 1.927E-09 ITER# 7 ERROR = 1.698E-10 ITER# 8 ERROR = 4.328E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400160 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.28 TOTAL CPU TIME = 1235.2 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1263.5 SECONDS, CPU UTILIZATION IS 97.76% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1235.2 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1263.5 SECONDS, CPU UTILIZATION IS 97.76% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090298 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 1240.4 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1268.7 SECONDS, CPU UTILIZATION IS 97.77% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 1240.5 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1268.8 SECONDS, CPU UTILIZATION IS 97.77% NSERCH= 68 ENERGY= -78.3059474 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0020012 -0.0016746 -0.0069573 2 C 6.0 -0.0016162 0.0024646 -0.0084668 3 H 1.0 0.0102170 -0.0065780 -0.0103866 4 H 1.0 0.0018324 0.0057953 0.0165412 5 H 1.0 -0.0073564 0.0064660 -0.0082266 6 H 1.0 -0.0050780 -0.0064733 0.0174961 MAXIMUM GRADIENT = 0.0174961 RMS GRADIENT = 0.0082969 NSERCH: 68 E= -78.3059474366 GRAD. MAX= 0.0174961 R.M.S.= 0.0082969 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000035455 PREDICTED ENERGY CHANGE WAS -0.0000034198 RATIO= 1.037 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.034651 RADIUS OF STEP TAKEN= 0.03465 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 69 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0408434661 0.0153136092 -0.2446667080 C 6.0 -1.3622360870 0.0129380640 -0.2407102797 H 1.0 -1.6634413837 -0.6588264528 0.5717158996 H 1.0 -2.0337211165 0.8621944146 -0.3214824941 H 1.0 0.4178207064 0.6564860570 0.5635516017 H 1.0 0.6396434146 -0.8881116919 -0.3291320195 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4030871 * 2.0063729 * 2.2420807 * 1.0983764 * 2 C 1.4030871 * 0.0000000 1.0963706 * 1.0856577 * 2.0565975 * 3 H 2.0063729 * 1.0963706 * 0.0000000 1.8023360 * 2.4620653 * 4 H 2.2420807 * 1.0856577 * 1.8023360 * 0.0000000 2.6145092 * 5 H 1.0983764 * 2.0565975 * 2.4620653 * 2.6145092 * 0.0000000 6 H 1.0871398 * 2.1970959 * 2.4836059 * 3.1953885 1.7977407 * 6 H 1 C 1.0871398 * 2 C 2.1970959 * 3 H 2.4836059 * 4 H 3.1953885 5 H 1.7977407 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1240.5 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1268.8 SECONDS, CPU UTILIZATION IS 97.77% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262077 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1240.6 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1268.8 SECONDS, CPU UTILIZATION IS 97.77% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4113922922 -78.4113922922 0.001963861 0.002840547 2 1 0 -78.4114242131 -0.0000319210 0.000694071 0.000683028 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4115094241 -0.0000852110 0.000542320 0.000810043 4 3 0 -78.4115104678 -0.0000010436 0.000313263 0.000289800 5 4 0 -78.4115106570 -0.0000001893 0.000108860 0.000106001 6 5 0 -78.4115106964 -0.0000000393 0.000046981 0.000039304 7 6 0 -78.4115107014 -0.0000000051 0.000015179 0.000021388 8 7 0 -78.4115107035 -0.0000000021 0.000006543 0.000006097 9 8 0 -78.4115107037 -0.0000000003 0.000001288 0.000001188 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4115107037 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3415540495 TOTAL ELECTRON NUMBER = 16.0000147762 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.00 TOTAL CPU TIME = 1244.6 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1272.9 SECONDS, CPU UTILIZATION IS 97.78% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28927 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306104 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589136 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.488342 EV STATE NUMBER 2 ENERGY = 7.701819 EV STATE NUMBER 3 ENERGY = 7.888739 EV MAX ERROR = 6.130E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.890223 EV STATE NUMBER 2 ENERGY = 7.496138 EV STATE NUMBER 3 ENERGY = 7.781072 EV MAX ERROR = 1.609E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.872681 EV STATE NUMBER 2 ENERGY = 7.489818 EV STATE NUMBER 3 ENERGY = 7.775136 EV MAX ERROR = 4.645E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.872295 EV STATE NUMBER 2 ENERGY = 7.489163 EV STATE NUMBER 3 ENERGY = 7.772884 EV MAX ERROR = 2.302E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 2.872291 EV STATE NUMBER 2 ENERGY = 7.489001 EV STATE NUMBER 3 ENERGY = 7.772265 EV MAX ERROR = 2.423E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 2.872291 EV STATE NUMBER 2 ENERGY = 7.488986 EV STATE NUMBER 3 ENERGY = 7.772198 EV MAX ERROR = 1.260E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.872291 EV STATE NUMBER 2 ENERGY = 7.488986 EV STATE NUMBER 3 ENERGY = 7.772196 EV MAX ERROR = 1.458E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0019441 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 2.872291 EV OSCILLATOR STRENGTH = 0.037270 LAMBDA DIAGNOSTIC = 0.847 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.036770 -0.013638 6 9 -0.048459 0.003873 7 9 0.155915 0.032902 8 9 -1.012384 0.244888 4 10 -0.030001 -0.022170 8 11 -0.049421 -0.007119 7 12 -0.037416 -0.019012 6 14 -0.053883 -0.038078 8 14 -0.032150 0.005465 6 19 0.032873 0.026930 STATE # 2 ENERGY = 7.488986 EV OSCILLATOR STRENGTH = 0.000797 LAMBDA DIAGNOSTIC = 0.602 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.058752 0.000313 6 9 -0.986081 0.021747 7 9 -0.083679 -0.007098 8 9 0.044944 -0.008301 8 10 -0.032689 -0.000052 8 11 -0.081316 -0.003538 6 12 0.049917 0.002224 8 14 -0.030428 0.018783 6 18 0.055704 -0.003023 STATE # 3 ENERGY = 7.772196 EV OSCILLATOR STRENGTH = 0.002193 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.045470 0.000470 6 9 0.043357 -0.003131 7 9 -0.104929 0.005069 8 10 -0.985806 0.015748 8 11 -0.034153 0.000426 8 12 -0.085712 0.000088 8 13 0.039324 -0.002270 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4115107037 0.000 1 A -78.3059559533 2.872 -0.7215 -0.0946 0.0089 0.0373 2 A -78.1362955270 7.489 0.0317 0.0567 -0.0114 0.0008 3 A -78.1258877378 7.772 -0.0033 -0.0717 -0.0798 0.0022 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.617 0.0600 -0.0121 -0.1483 0.1605 0.0029 1 -> 3 4.900 -0.4133 -0.3243 0.1010 0.5349 0.0344 2 -> 3 0.283 0.1095 -0.0362 0.0419 0.1227 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3059559533 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.49 TOTAL CPU TIME = 1250.0 ( 20.8 MIN) TOTAL WALL CLOCK TIME= 1278.3 SECONDS, CPU UTILIZATION IS 97.79% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.337E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.255E-04 ITER# 2 ERROR = 1.027E-04 ITER# 3 ERROR = 5.820E-06 ITER# 4 ERROR = 6.826E-07 ITER# 5 ERROR = 3.841E-08 ITER# 6 ERROR = 2.932E-09 ITER# 7 ERROR = 1.870E-10 ITER# 8 ERROR = 4.516E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400130 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.34 TOTAL CPU TIME = 1253.4 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1281.7 SECONDS, CPU UTILIZATION IS 97.79% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1253.4 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1281.7 SECONDS, CPU UTILIZATION IS 97.79% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090177 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 1258.7 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1288.0 SECONDS, CPU UTILIZATION IS 97.73% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1258.8 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1288.1 SECONDS, CPU UTILIZATION IS 97.73% NSERCH= 69 ENERGY= -78.3059560 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019763 -0.0016750 -0.0070657 2 C 6.0 -0.0015995 0.0024544 -0.0086493 3 H 1.0 0.0104506 -0.0064437 -0.0102303 4 H 1.0 0.0017750 0.0057610 0.0165404 5 H 1.0 -0.0075915 0.0063443 -0.0080603 6 H 1.0 -0.0050109 -0.0064410 0.0174653 MAXIMUM GRADIENT = 0.0174653 RMS GRADIENT = 0.0082994 NSERCH: 69 E= -78.3059559533 GRAD. MAX= 0.0174653 R.M.S.= 0.0082994 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000085167 PREDICTED ENERGY CHANGE WAS -0.0000085486 RATIO= 0.996 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.072160 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00057916 TRIM/QA STEP HAS LENGTH = 0.069302 RADIUS OF STEP TAKEN= 0.06930 CURRENT TRUST RADIUS= 0.06930 BEGINNING GEOMETRY SEARCH POINT NSERCH= 70 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0412036293 0.0167305191 -0.2387797721 C 6.0 -1.3607066947 0.0143164164 -0.2291668664 H 1.0 -1.6813042856 -0.6738095436 0.5620213468 H 1.0 -2.0314390996 0.8627038922 -0.3217720166 H 1.0 0.4341648240 0.6686151737 0.5535719194 H 1.0 0.6369906266 -0.8885624579 -0.3265986111 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4019454 * 2.0211783 * 2.2401800 * 1.0987235 * 2 C 1.4019454 * 0.0000000 1.0964848 * 1.0854580 * 2.0645461 * 3 H 2.0211783 * 1.0964848 * 0.0000000 1.8068090 * 2.5054710 * 4 H 2.2401800 * 1.0854580 * 1.8068090 * 0.0000000 2.6235663 * 5 H 1.0987235 * 2.0645461 * 2.5054710 * 2.6235663 * 0.0000000 6 H 1.0873039 * 2.1944197 * 2.4920384 * 3.1917823 1.8001779 * 6 H 1 C 1.0873039 * 2 C 2.1944197 * 3 H 2.4920384 * 4 H 3.1917823 5 H 1.8001779 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1258.8 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1288.1 SECONDS, CPU UTILIZATION IS 97.73% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262409 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1258.8 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1288.1 SECONDS, CPU UTILIZATION IS 97.73% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4172066672 -78.4172066672 0.003999864 0.006012135 2 1 0 -78.4173378918 -0.0001312246 0.001297018 0.001221282 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4174683299 -0.0001304382 0.000863676 0.000808913 4 3 0 -78.4174699402 -0.0000016103 0.000495866 0.000449770 5 4 0 -78.4174704889 -0.0000005487 0.000168891 0.000125552 6 5 0 -78.4174705449 -0.0000000560 0.000093665 0.000085443 7 6 0 -78.4174705717 -0.0000000268 0.000019575 0.000026762 8 7 0 -78.4174705749 -0.0000000032 0.000008048 0.000008137 9 8 0 -78.4174705753 -0.0000000004 0.000002136 0.000001778 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.4174705753 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3418246369 TOTAL ELECTRON NUMBER = 16.0000128558 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.95 TOTAL CPU TIME = 1262.8 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1292.1 SECONDS, CPU UTILIZATION IS 97.73% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28942 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 277875 MEM2 = 5156 MEMGRID= 306239 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 589271 WORDS. INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.664146 EV STATE NUMBER 2 ENERGY = 7.781650 EV STATE NUMBER 3 ENERGY = 7.980947 EV MAX ERROR = 6.329E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 11 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.051946 EV STATE NUMBER 2 ENERGY = 7.574957 EV STATE NUMBER 3 ENERGY = 7.872838 EV MAX ERROR = 1.632E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 12 TO 17 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.033876 EV STATE NUMBER 2 ENERGY = 7.568626 EV STATE NUMBER 3 ENERGY = 7.866643 EV MAX ERROR = 5.269E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 18 TO 23 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.033487 EV STATE NUMBER 2 ENERGY = 7.568107 EV STATE NUMBER 3 ENERGY = 7.863739 EV MAX ERROR = 3.350E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 24 TO 29 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 3.033483 EV STATE NUMBER 2 ENERGY = 7.568002 EV STATE NUMBER 3 ENERGY = 7.862804 EV MAX ERROR = 3.742E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 30 TO 33 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 3.033483 EV STATE NUMBER 2 ENERGY = 7.567989 EV STATE NUMBER 3 ENERGY = 7.862690 EV MAX ERROR = 2.639E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 34 TO 35 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 3.033483 EV STATE NUMBER 2 ENERGY = 7.567989 EV STATE NUMBER 3 ENERGY = 7.862685 EV MAX ERROR = 1.304E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 35 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0018022 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 3.033483 EV OSCILLATOR STRENGTH = 0.040174 LAMBDA DIAGNOSTIC = 0.848 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.036432 0.013643 6 9 -0.050395 0.002722 7 9 -0.156187 -0.032744 8 9 -1.009296 0.233023 4 10 0.031013 0.022435 8 11 -0.049150 -0.006624 7 12 -0.037871 -0.018329 6 14 -0.055164 -0.038624 8 14 -0.030961 0.005252 6 19 -0.033932 -0.027576 STATE # 2 ENERGY = 7.567989 EV OSCILLATOR STRENGTH = 0.000557 LAMBDA DIAGNOSTIC = 0.608 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.059068 0.000196 6 9 0.980591 -0.021228 7 9 -0.126805 -0.005231 8 9 -0.039995 0.006325 8 10 -0.038758 0.000084 8 11 0.090621 0.003428 6 12 0.051015 0.002518 6 18 0.055392 -0.003232 STATE # 3 ENERGY = 7.862685 EV OSCILLATOR STRENGTH = 0.002592 LAMBDA DIAGNOSTIC = 0.554 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.046263 0.000307 6 9 0.061649 -0.003922 7 9 0.146788 -0.006625 8 10 0.976944 -0.015267 8 11 -0.050057 0.000609 8 12 0.104315 0.000102 8 13 -0.036266 0.002094 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.4174705753 0.000 1 A -78.3059921323 3.033 -0.7296 -0.0893 0.0148 0.0402 2 A -78.1393520743 7.568 -0.0167 -0.0514 0.0092 0.0006 3 A -78.1285222055 7.863 -0.0202 -0.0831 -0.0784 0.0026 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 4.535 -0.0526 0.0166 0.1385 0.1491 0.0025 1 -> 3 4.829 -0.4004 -0.3276 0.1263 0.5325 0.0336 2 -> 3 0.295 -0.1136 0.0525 -0.0514 0.1353 0.0001 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3059921323 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 5.45 TOTAL CPU TIME = 1268.2 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1297.6 SECONDS, CPU UTILIZATION IS 97.74% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.230E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.780E-04 ITER# 2 ERROR = 6.309E-05 ITER# 3 ERROR = 5.377E-06 ITER# 4 ERROR = 6.200E-07 ITER# 5 ERROR = 2.548E-08 ITER# 6 ERROR = 1.168E-09 ITER# 7 ERROR = 1.377E-10 ITER# 8 ERROR = 4.054E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400280 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.37 TOTAL CPU TIME = 1271.6 ( 21.2 MIN) TOTAL WALL CLOCK TIME= 1301.0 SECONDS, CPU UTILIZATION IS 97.74% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1271.6 ( 21.2 MIN) TOTAL WALL CLOCK TIME= 1301.0 SECONDS, CPU UTILIZATION IS 97.74% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2090672 WORDS. STEP CPU TIME = 5.23 TOTAL CPU TIME = 1276.8 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1306.2 SECONDS, CPU UTILIZATION IS 97.75% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1276.9 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1306.3 SECONDS, CPU UTILIZATION IS 97.75% NSERCH= 70 ENERGY= -78.3059921 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019306 -0.0017017 -0.0069675 2 C 6.0 -0.0014731 0.0025461 -0.0083796 3 H 1.0 0.0099055 -0.0068450 -0.0104272 4 H 1.0 0.0018557 0.0058826 0.0165488 5 H 1.0 -0.0070951 0.0066681 -0.0083197 6 H 1.0 -0.0051236 -0.0065501 0.0175452 MAXIMUM GRADIENT = 0.0175452 RMS GRADIENT = 0.0083021 NSERCH: 70 E= -78.3059921323 GRAD. MAX= 0.0175452 R.M.S.= 0.0083021 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000361790 PREDICTED ENERGY CHANGE WAS -0.0000365053 RATIO= 0.991 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.062299 RADIUS OF STEP TAKEN= 0.06230 CURRENT TRUST RADIUS= 0.13860 BEGINNING GEOMETRY SEARCH POINT NSERCH= 71 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0408457693 0.0155367385 -0.2438888555 C 6.0 -1.3620396640 0.0130743445 -0.2393075775 H 1.0 -1.6654040782 -0.6601855225 0.5709518467 H 1.0 -2.0336118069 0.8620590490 -0.3219604357 H 1.0 0.4197139753 0.6575176320 0.5627571619 H 1.0 0.6394048045 -0.8880082415 -0.3292761399 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4028951 * 2.0079478 * 2.2418897 * 1.0983435 * 2 C 1.4028951 * 0.0000000 1.0962797 * 1.0856407 * 2.0574890 * 3 H 2.0079478 * 1.0962797 * 0.0000000 1.8028028 * 2.4666021 * 4 H 2.2418897 * 1.0856407 * 1.8028028 * 0.0000000 2.6159835 * 5 H 1.0983435 * 2.0574890 * 2.4666021 * 2.6159835 * 0.0000000 6 H 1.0871787 * 2.1967758 * 2.4848456 * 3.1949659 1.7979538 * 6 H 1 C 1.0871787 * 2 C 2.1967758 * 3 H 2.4848456 * 4 H 3.1949659 5 H 1.7979538 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1276.9 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1306.3 SECONDS, CPU UTILIZATION IS 97.75% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262149 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1276.9 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1306.3 SECONDS, CPU UTILIZATION IS 97.75% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.4118847946 -78.4118847946 0.003467958 0.005164725 2 1 0 -78.4119872783 -0.0001024837 0.001222841 0.001196768 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -78.4120824320 -0.0000951537 0.000682491 0.000911695 4 3 0 -78.4120840511 -0.0000016192 0.000430697 0.000479346 5 4 0 -78.4120846159 -0.0000005648 0.000103825 0.000108429 6 5 0 -78.4120846643 -0.0000000484 0.000052864 0.000039699 7 6 0 -78.4120846695 -0.0000000052 0.000022671 0.000032332 8 7 0 -78.4120846739 -0.0000000044 0.000009269 0.000007603 9 8 0 -78.4120846744 -0.0000000005 0