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/79/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 15:24:03 11-MAR-2022 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> RUNTYP=ENERGY 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> $TDDFT INPUT CARD> NSTATE=5 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 -1.32029884 0.00001048 -0.00023551 INPUT CARD>H 1 -1.88916197 -0.91657892 -0.00030266 INPUT CARD>H 1 -1.88916423 0.91658755 -0.00032712 INPUT CARD>H 1 0.56876188 0.91665251 0.00010461 INPUT CARD>H 1 0.56877229 -0.91667652 0.00003663 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 -2.4950030295 0.0000198043 -0.0004450494 H 1.0 -3.5699984697 -1.7320830049 -0.0005719445 H 1.0 -3.5700027405 1.7320993133 -0.0006181672 H 1.0 1.0748041055 1.7322220699 0.0001976842 H 1.0 1.0748237775 -1.7322674422 0.0000692207 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3202989 * 2.0997738 * 2.0997796 * 1.0787687 * 2 C 1.3202989 * 0.0000000 1.0787685 * 1.0787592 * 2.0997102 * 3 H 2.0997738 * 1.0787685 * 0.0000000 1.8331665 * 3.0662888 4 H 2.0997796 * 1.0787592 * 1.8331665 * 0.0000000 2.4579261 * 5 H 1.0787687 * 2.0997102 * 3.0662888 2.4579261 * 0.0000000 6 H 1.0787946 * 2.0997392 * 2.4579343 * 3.0663185 1.8333290 * 6 H 1 C 1.0787946 * 2 C 2.0997392 * 3 H 2.4579343 * 4 H 3.0663185 5 H 1.8333290 * 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 33.6032259559 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=ENERGY 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= 5 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 89.61% ******************** 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 90.20% ------------- 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 90.87% ---------------------- 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 = 2756 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =12752 II,JST,KST,LST = 8 1 1 1 NREC = 3 INTLOC = 174 II,JST,KST,LST = 9 1 1 1 NREC = 5 INTLOC =14871 II,JST,KST,LST = 10 1 1 1 NREC = 6 INTLOC =14637 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC = 1000 II,JST,KST,LST = 12 1 1 1 NREC = 9 INTLOC = 3746 II,JST,KST,LST = 13 1 1 1 NREC = 10 INTLOC = 8301 II,JST,KST,LST = 14 1 1 1 NREC = 11 INTLOC =14243 II,JST,KST,LST = 15 1 1 1 NREC = 13 INTLOC = 7444 II,JST,KST,LST = 16 1 1 1 NREC = 15 INTLOC = 2140 SCHWARZ INEQUALITY TEST SKIPPED 18 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 239369 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 87.07% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 33.6032259559 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= 266457 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 -77.8552697663 -77.8552697663 0.121142972 0.484750586 2 1 0 -78.0218110634 -0.1665412971 0.057950637 0.104874391 3 2 0 -78.0305292985 -0.0087182351 0.013616622 0.019555783 4 3 0 -78.0315929695 -0.0010636710 0.005812971 0.008554483 5 4 0 -78.0316793837 -0.0000864142 0.000406684 0.000502280 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.5261149068 -0.4944355230 0.032485451 0.069415847 7 6 0 -78.5293007574 -0.0031858506 0.013805962 0.014475089 8 7 0 -78.5295777536 -0.0002769962 0.005020982 0.009594826 9 8 0 -78.5297250327 -0.0001472791 0.000213690 0.000348501 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 10 9 0 -78.5299338296 -0.0002087969 0.000274716 0.000654402 11 10 0 -78.5299343646 -0.0000005350 0.000118069 0.000136601 12 11 0 -78.5299343826 -0.0000000181 0.000028091 0.000058569 13 12 0 -78.5299343884 -0.0000000057 0.000008659 0.000012628 14 13 0 -78.5299343886 -0.0000000002 0.000000904 0.000000917 15 14 0 -78.5299343886 -0.0000000000 0.000000178 0.000000128 ----------------- 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 -78.5299343886 AFTER 15 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3808352868 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 0.704426 -0.701100 -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 -0.103847 0.171816 0.000018 4 C 1 Y 0.000000 -0.000000 0.000004 0.000008 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 0.700675 0.704850 -0.159916 0.121825 -0.000000 17 C 2 S 0.028368 0.029223 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 0.000003 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 YY -0.004760 -0.004460 0.001487 -0.017428 0.000001 27 C 2 ZZ -0.004958 -0.004827 -0.015712 0.011560 -0.000000 28 C 2 XY -0.000000 -0.000000 -0.000000 0.000000 -0.008728 29 C 2 XZ 0.000000 0.000000 0.000005 -0.000001 0.000000 30 C 2 YZ -0.000000 0.000000 -0.000000 0.000000 -0.000001 31 H 3 S -0.000234 -0.000135 0.083779 -0.146586 -0.155885 32 H 3 S 0.001564 0.001588 0.016480 -0.065471 -0.108664 33 H 4 S -0.000234 -0.000135 0.083780 -0.146590 0.155895 34 H 4 S 0.001564 0.001588 0.016482 -0.065477 0.108668 35 H 5 S -0.000234 0.000134 0.083781 0.146575 0.155924 36 H 5 S 0.001572 -0.001580 0.016489 0.065466 0.108699 37 H 6 S -0.000234 0.000134 0.083777 0.146566 -0.155916 38 H 6 S 0.001572 -0.001580 0.016490 0.065464 -0.108691 6 7 8 9 10 -0.4887 -0.4161 -0.3156 0.0754 0.1707 A A A A A 1 C 1 S 0.013546 -0.000002 -0.000003 0.000004 -0.079907 2 C 1 S -0.030156 0.000002 0.000007 -0.000004 0.109340 3 C 1 X 0.413117 -0.000006 -0.000064 0.000057 0.165803 4 C 1 Y -0.000017 -0.309320 -0.000024 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-0.111350 0.000005 -0.164099 -0.552978 19 C 2 Y -0.283852 -0.000040 -0.293052 0.000003 -0.000004 20 C 2 Z 0.000011 -0.000015 0.000006 -0.000022 -0.000095 21 C 2 S -0.000380 1.908403 -0.000066 -3.101233 -0.256849 22 C 2 X 0.000096 -0.115974 -0.000014 -2.961509 1.056949 23 C 2 Y -0.750310 -0.000111 -1.778203 0.000056 -0.000004 24 C 2 Z 0.000042 -0.000009 0.000001 -0.000524 0.000174 25 C 2 XX 0.000000 -0.006839 0.000001 0.010444 -0.074606 26 C 2 YY 0.000002 -0.000613 -0.000001 -0.025006 0.035249 27 C 2 ZZ 0.000001 -0.010729 0.000000 0.011409 0.001360 28 C 2 XY -0.025085 -0.000002 0.018541 -0.000001 0.000000 29 C 2 XZ -0.000001 0.000001 0.000001 0.000001 -0.000016 30 C 2 YZ -0.000005 0.000001 0.000004 0.000001 -0.000000 31 H 3 S -0.061347 -0.035063 0.029091 -0.084080 0.081922 32 H 3 S -1.047637 -1.039136 -1.564774 -0.579749 0.098900 33 H 4 S 0.061360 -0.035051 -0.029093 -0.084070 0.081923 34 H 4 S 1.048109 -1.038871 1.564826 -0.579830 0.098930 35 H 5 S 0.061342 0.035073 0.029121 0.084138 0.081970 36 H 5 S 1.047972 1.038912 -1.564849 0.579565 0.098665 37 H 6 S -0.061351 0.035063 -0.029113 0.084134 0.081950 38 H 6 S -1.047902 1.038690 1.564760 0.579511 0.098680 16 17 18 19 20 0.6231 0.6350 0.7224 0.7240 0.7956 A A A A A 1 C 1 S -0.000001 -0.000001 -0.039544 -0.000012 0.093683 2 C 1 S 0.000010 -0.000027 -0.748347 -0.000199 0.016636 3 C 1 X -0.000119 0.000013 0.027787 -0.000127 0.615092 4 C 1 Y -0.000030 -0.402843 0.000009 -0.000022 0.000017 5 C 1 Z 0.730955 0.000001 -0.000220 0.799861 0.000108 6 C 1 S -0.000025 0.000116 1.454611 0.000400 -0.796377 7 C 1 X 0.000146 -0.000032 0.350705 0.000295 -0.544238 8 C 1 Y 0.000025 0.782984 0.000025 0.000022 -0.000094 9 C 1 Z -0.646163 0.000033 0.000335 -1.120719 -0.000079 10 C 1 XX 0.000022 -0.000001 -0.083148 -0.000030 0.173813 11 C 1 YY -0.000001 0.000001 -0.150558 -0.000042 0.045293 12 C 1 ZZ -0.000018 0.000000 0.052329 0.000024 -0.091384 13 C 1 XY -0.000000 -0.092802 0.000005 0.000003 -0.000002 14 C 1 XZ -0.061313 -0.000001 -0.000034 0.026445 0.000050 15 C 1 YZ 0.000001 -0.000012 -0.000007 0.000000 0.000008 16 C 2 S 0.000000 -0.000002 -0.039530 -0.000012 -0.093686 17 C 2 S -0.000005 -0.000026 -0.748413 -0.000205 -0.016620 18 C 2 X -0.000122 -0.000006 -0.027788 0.000129 0.615150 19 C 2 Y 0.000012 -0.402948 0.000014 -0.000003 0.000002 20 C 2 Z 0.730941 -0.000012 0.000222 -0.799875 0.000108 21 C 2 S 0.000022 0.000010 1.454009 0.000411 0.796656 22 C 2 X 0.000148 -0.000045 -0.351605 -0.000294 -0.544536 23 C 2 Y -0.000009 0.783231 -0.000039 -0.000006 0.000027 24 C 2 Z -0.646143 -0.000014 -0.000343 1.120730 -0.000090 25 C 2 XX -0.000021 -0.000005 -0.083156 -0.000031 -0.173811 26 C 2 YY 0.000001 -0.000004 -0.150551 -0.000042 -0.045291 27 C 2 ZZ 0.000018 0.000002 0.052323 0.000024 0.091383 28 C 2 XY -0.000002 0.092811 -0.000003 -0.000004 0.000001 29 C 2 XZ 0.061313 0.000001 -0.000036 0.026444 -0.000050 30 C 2 YZ -0.000000 0.000014 0.000001 -0.000000 0.000004 31 H 3 S 0.000004 0.385443 -0.406299 -0.000123 -0.372461 32 H 3 S 0.000027 0.078705 -0.215214 -0.000059 -0.108260 33 H 4 S 0.000006 -0.385475 -0.406274 -0.000107 -0.372454 34 H 4 S 0.000004 -0.078732 -0.215203 -0.000069 -0.108286 35 H 5 S -0.000006 -0.385390 -0.406298 -0.000108 0.372435 36 H 5 S -0.000006 -0.078792 -0.214948 -0.000070 0.108191 37 H 6 S -0.000004 0.385388 -0.406333 -0.000124 0.372438 38 H 6 S -0.000028 0.078746 -0.214864 -0.000060 0.108064 21 22 23 24 25 0.9381 0.9766 1.0361 1.0374 1.1889 A A A A A 1 C 1 S -0.000000 -0.000003 0.022295 0.016201 -0.030758 2 C 1 S 0.000090 0.000102 -0.455538 -0.973598 -1.515909 3 C 1 X 0.000038 0.000094 -0.617823 -0.342561 0.261945 4 C 1 Y -0.673212 -0.906754 -0.000127 -0.000094 -0.000012 5 C 1 Z -0.000030 -0.000032 -0.000093 -0.000044 0.000053 6 C 1 S -0.000172 -0.000150 0.439464 1.832935 5.696968 7 C 1 X -0.000039 -0.000168 1.333252 0.485024 -1.979329 8 C 1 Y 1.129929 2.837039 0.000406 0.000255 0.000106 9 C 1 Z 0.000058 0.000078 0.000208 0.000057 -0.000372 10 C 1 XX 0.000015 0.000020 -0.127161 -0.098788 0.040446 11 C 1 YY -0.000004 -0.000009 0.111534 0.051548 -0.191006 12 C 1 ZZ 0.000006 0.000012 -0.088546 -0.095990 -0.045880 13 C 1 XY 0.176894 0.003681 0.000006 0.000015 -0.000001 14 C 1 XZ 0.000003 0.000001 -0.000015 -0.000003 0.000022 15 C 1 YZ 0.000028 0.000008 0.000007 0.000007 -0.000011 16 C 2 S -0.000002 0.000000 -0.021744 0.016929 0.030756 17 C 2 S 0.000045 0.000000 0.422621 -0.988664 1.515650 18 C 2 X -0.000002 0.000056 -0.606028 0.363042 0.261994 19 C 2 Y -0.673075 0.906781 0.000096 0.000001 -0.000007 20 C 2 Z 0.000014 -0.000011 -0.000098 0.000052 0.000050 21 C 2 S -0.000051 -0.000056 -0.377756 1.848030 -5.696559 22 C 2 X 0.000016 -0.000101 1.316321 -0.528901 -1.979317 23 C 2 Y 1.129432 -2.836959 -0.000363 -0.000099 -0.000028 24 C 2 Z -0.000031 0.000010 0.000216 -0.000071 -0.000361 25 C 2 XX 0.000000 -0.000013 0.123764 -0.102986 -0.040483 26 C 2 YY -0.000000 0.000010 -0.109755 0.055212 0.191004 27 C 2 ZZ 0.000004 -0.000003 0.085305 -0.098922 0.045873 28 C 2 XY -0.176910 0.003724 -0.000009 -0.000017 -0.000002 29 C 2 XZ -0.000002 -0.000001 0.000015 -0.000001 -0.000023 30 C 2 YZ -0.000028 0.000007 0.000002 -0.000003 -0.000007 31 H 3 S -0.389171 0.209039 -0.474226 0.447054 0.113280 32 H 3 S 1.110880 -1.524586 1.002893 -0.930127 0.365154 33 H 4 S 0.389126 -0.208979 -0.474232 0.447108 0.113309 34 H 4 S -1.110810 1.524481 1.003234 -0.930117 0.365168 35 H 5 S 0.389129 0.208836 0.488913 0.430987 -0.113195 36 H 5 S -1.111004 -1.524271 -1.033859 -0.896128 -0.365411 37 H 6 S -0.389194 -0.208970 0.488867 0.430929 -0.113181 38 H 6 S 1.111153 1.524572 -1.033408 -0.895791 -0.365312 26 27 28 29 30 1.3122 1.5639 1.6370 1.9415 2.0011 A A A A A 1 C 1 S -0.000000 -0.000001 -0.000001 -0.000008 0.033779 2 C 1 S 0.000049 -0.000008 -0.000021 -0.000046 0.166943 3 C 1 X 0.000027 0.000035 -0.000000 0.000018 -0.086854 4 C 1 Y -0.099495 0.000014 0.000029 -0.000038 0.000012 5 C 1 Z -0.000020 -0.184481 -0.000003 0.000001 -0.000012 6 C 1 S -0.000141 0.000048 0.000079 0.000176 -0.634208 7 C 1 X 0.000028 -0.000026 -0.000007 0.000069 -0.225245 8 C 1 Y 2.813511 -0.000266 -0.000436 0.000017 -0.000041 9 C 1 Z 0.000071 0.041746 0.000001 0.000000 -0.000011 10 C 1 XX 0.000003 0.000192 0.000000 0.000017 -0.091597 11 C 1 YY -0.000001 -0.000018 -0.000033 0.000192 -0.540956 12 C 1 ZZ 0.000011 -0.000176 0.000031 -0.000221 0.700284 13 C 1 XY -0.165203 0.000029 -0.000080 0.000029 0.000049 14 C 1 XZ -0.000046 -0.617914 -0.000002 -0.000007 -0.000170 15 C 1 YZ 0.000044 -0.000004 0.679508 -0.738370 -0.000248 16 C 2 S -0.000001 0.000001 0.000001 -0.000008 0.033775 17 C 2 S -0.000029 0.000010 0.000021 -0.000046 0.166896 18 C 2 X -0.000005 0.000034 -0.000000 -0.000018 0.086912 19 C 2 Y 0.099408 -0.000010 -0.000024 -0.000035 0.000015 20 C 2 Z -0.000018 -0.184478 -0.000002 -0.000000 0.000014 21 C 2 S 0.000067 -0.000052 -0.000079 0.000177 -0.633704 22 C 2 X 0.000078 -0.000024 -0.000008 -0.000069 0.225669 23 C 2 Y -2.813176 0.000265 0.000432 -0.000057 0.000068 24 C 2 Z 0.000004 0.041749 0.000000 -0.000000 0.000014 25 C 2 XX -0.000003 -0.000191 -0.000000 0.000017 -0.091564 26 C 2 YY -0.000008 0.000011 0.000005 0.000162 -0.541022 27 C 2 ZZ 0.000003 0.000182 -0.000004 -0.000191 0.700322 28 C 2 XY -0.165152 0.000015 -0.000090 -0.000041 -0.000048 29 C 2 XZ 0.000042 0.617920 0.000013 0.000004 -0.000177 30 C 2 YZ 0.000033 -0.000013 0.679491 0.738385 0.000214 31 H 3 S -0.686184 0.000068 0.000091 -0.000159 0.368898 32 H 3 S -0.792283 0.000085 0.000165 -0.000040 0.119019 33 H 4 S 0.686190 -0.000048 -0.000073 -0.000036 0.368808 34 H 4 S 0.792328 -0.000086 -0.000139 -0.000035 0.118996 35 H 5 S -0.686299 0.000047 0.000070 -0.000049 0.368797 36 H 5 S -0.792394 0.000088 0.000144 -0.000061 0.118979 37 H 6 S 0.686282 -0.000069 -0.000089 -0.000145 0.368840 38 H 6 S 0.792422 -0.000083 -0.000170 -0.000013 0.118918 31 32 33 34 35 2.1191 2.2102 2.4191 2.5139 2.8458 A A A A A 1 C 1 S -0.000004 -0.031168 0.044382 0.000002 -0.063567 2 C 1 S 0.000001 -0.363380 0.279089 -0.000005 0.353195 3 C 1 X 0.000015 0.277118 -0.106048 0.000023 -0.831740 4 C 1 Y 0.269329 -0.000015 -0.000019 0.000010 0.000017 5 C 1 Z 0.000008 0.000052 -0.000011 -0.133345 -0.000149 6 C 1 S 0.000065 0.236696 -1.426050 -0.000024 2.116915 7 C 1 X -0.000015 -0.446101 0.282687 0.000048 -1.227156 8 C 1 Y 0.205126 -0.000006 -0.000017 0.000004 -0.000074 9 C 1 Z 0.000025 -0.000072 0.000066 -0.275250 -0.000217 10 C 1 XX 0.000036 0.616270 0.039859 -0.000275 1.132249 11 C 1 YY -0.000000 -0.556152 -0.680856 -0.000024 -0.550390 12 C 1 ZZ -0.000046 -0.321234 0.707248 0.000302 -0.570158 13 C 1 XY 0.691326 -0.000020 -0.000004 0.000003 -0.000166 14 C 1 XZ -0.000006 0.000184 -0.000137 0.914363 0.000352 15 C 1 YZ 0.000005 -0.000020 -0.000042 -0.000008 0.000000 16 C 2 S -0.000004 -0.031162 -0.044389 -0.000000 0.063570 17 C 2 S -0.000019 -0.363271 -0.279166 -0.000012 -0.353246 18 C 2 X -0.000025 -0.277070 -0.106114 -0.000026 -0.831736 19 C 2 Y 0.269380 -0.000001 -0.000001 0.000006 -0.000009 20 C 2 Z -0.000002 -0.000051 -0.000016 0.133347 -0.000149 21 C 2 S 0.000041 0.236466 1.426184 0.000025 -2.116865 22 C 2 X -0.000033 0.446256 0.282709 -0.000035 -1.227159 23 C 2 Y 0.204677 -0.000004 -0.000017 -0.000002 0.000095 24 C 2 Z -0.000020 0.000072 0.000050 0.275250 -0.000217 25 C 2 XX 0.000006 0.616314 -0.039667 -0.000274 -1.132220 26 C 2 YY 0.000057 -0.556370 0.680625 -0.000003 0.550359 27 C 2 ZZ -0.000078 -0.321050 -0.707283 0.000278 0.570184 28 C 2 XY -0.691211 0.000015 0.000051 -0.000025 -0.000127 29 C 2 XZ -0.000023 0.000182 0.000108 0.914358 -0.000350 30 C 2 YZ -0.000017 0.000013 -0.000003 -0.000006 -0.000000 31 H 3 S 0.510714 0.152536 -0.438248 0.000023 0.001393 32 H 3 S -0.089056 -0.052253 -0.016152 -0.000013 -0.068391 33 H 4 S -0.510802 0.152550 -0.438194 -0.000011 0.001266 34 H 4 S 0.089033 -0.052248 -0.016161 0.000005 -0.068417 35 H 5 S -0.510862 0.152493 0.438325 0.000006 -0.001198 36 H 5 S 0.088856 -0.052376 0.016085 0.000002 0.068359 37 H 6 S 0.510812 0.152457 0.438292 0.000040 -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 0.000057 2.238823 -2.008466 3 C 1 X -0.000115 -0.112733 -0.374758 4 C 1 Y -0.082336 -0.000004 0.000007 5 C 1 Z 0.000003 -0.000018 -0.000070 6 C 1 S 0.000360 0.942815 -1.938174 7 C 1 X -0.000187 0.129318 0.193928 8 C 1 Y 0.559133 0.000005 -0.000005 9 C 1 Z 0.000015 0.000012 0.000045 10 C 1 XX 0.000173 -1.252965 1.715031 11 C 1 YY -0.000067 -1.301973 1.282619 12 C 1 ZZ -0.000110 -1.276509 1.249335 13 C 1 XY 0.982367 -0.000004 0.000002 14 C 1 XZ 0.000022 0.000008 0.000095 15 C 1 YZ 0.000149 -0.000002 0.000000 16 C 2 S 0.000013 -0.328431 -0.340769 17 C 2 S -0.000052 2.238825 2.008467 18 C 2 X -0.000116 0.112727 -0.374738 19 C 2 Y 0.082245 -0.000002 0.000003 20 C 2 Z 0.000005 0.000018 -0.000069 21 C 2 S -0.000373 0.942730 1.938219 22 C 2 X -0.000182 -0.129395 0.193862 23 C 2 Y -0.559057 -0.000001 -0.000008 24 C 2 Z 0.000001 -0.000014 0.000041 25 C 2 XX -0.000157 -1.253000 -1.715040 26 C 2 YY 0.000059 -1.301966 -1.282617 27 C 2 ZZ 0.000111 -1.276501 -1.249325 28 C 2 XY 0.982503 0.000003 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 -0.472356 0.131910 0.108418 32 H 3 S -0.039985 -0.306938 -0.349100 33 H 4 S 0.472397 0.131917 0.108428 34 H 4 S 0.039978 -0.306941 -0.349102 35 H 5 S -0.472270 0.131910 -0.108420 36 H 5 S -0.040083 -0.306943 0.349081 37 H 6 S 0.472224 0.131899 -0.108406 38 H 6 S 0.040097 -0.306926 0.349063 ...... 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 95.86% --------------------------------------------------------------------- PROPERTIES FOR THE BHHLYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -170.7449334488 TWO ELECTRON ENERGY = 58.6117731043 NUCLEAR REPULSION ENERGY = 33.6032259559 ------------------ TOTAL ENERGY = -78.5299343886 ELECTRON-ELECTRON POTENTIAL ENERGY = 58.6117731043 NUCLEUS-ELECTRON POTENTIAL ENERGY = -248.6688435770 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 33.6032259559 ------------------ TOTAL POTENTIAL ENERGY = -156.4538445168 TOTAL KINETIC ENERGY = 77.9239101282 VIRIAL RATIO (V/T) = 2.0077771285 --------------------------------------- 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 1.004831 0.994310 0.877332 0.645325 0.608794 2 0.994175 1.004967 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 0.131941 0.274007 0.000000 4 0.131930 0.273981 0.000000 5 0.131950 0.273919 0.000000 6 0.131988 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 0.31097 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 4.9443140 2 0.6755441 4.9444343 3 -0.0374210 0.3868593 0.5313189 4 -0.0374200 0.3868647 -0.0376497 0.5313130 5 0.3868673 -0.0374268 0.0043991 -0.0069105 0.5313056 6 0.3868693 -0.0374247 -0.0069106 0.0043988 -0.0376355 6 6 0.5313066 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 0.837683 0.162317 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 -0.000012 0.000043 ...... 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 95.87% ----------------------------------------------------------------------- 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 = 5 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28997 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 = 518876 MEM2 = 5216 MEMGRID= 306734 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 830827 WORDS. INITIAL VECTORS / MXVEC 5 / 240 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 9.046980 EV STATE NUMBER 2 ENERGY = 9.751414 EV STATE NUMBER 3 ENERGY = 9.784830 EV STATE NUMBER 4 ENERGY = 9.975226 EV STATE NUMBER 5 ENERGY = 11.042640 EV MAX ERROR = 1.645E-01 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 15 ( 10 VECTORS) STATE NUMBER 1 ENERGY = 8.419974 EV STATE NUMBER 2 ENERGY = 8.968145 EV STATE NUMBER 3 ENERGY = 9.690165 EV STATE NUMBER 4 ENERGY = 9.899415 EV STATE NUMBER 5 ENERGY = 10.938400 EV MAX ERROR = 2.628E-03 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 16 TO 25 ( 10 VECTORS) STATE NUMBER 1 ENERGY = 8.380713 EV STATE NUMBER 2 ENERGY = 8.967745 EV STATE NUMBER 3 ENERGY = 9.688053 EV STATE NUMBER 4 ENERGY = 9.899269 EV STATE NUMBER 5 ENERGY = 10.320716 EV MAX ERROR = 3.837E-03 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 26 TO 31 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 8.378852 EV STATE NUMBER 2 ENERGY = 8.967745 EV STATE NUMBER 3 ENERGY = 9.688024 EV STATE NUMBER 4 ENERGY = 9.899269 EV STATE NUMBER 5 ENERGY = 10.207535 EV MAX ERROR = 6.383E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 32 TO 37 ( 6 VECTORS) STATE NUMBER 1 ENERGY = 8.378766 EV STATE NUMBER 2 ENERGY = 8.967745 EV STATE NUMBER 3 ENERGY = 9.688023 EV STATE NUMBER 4 ENERGY = 9.899269 EV STATE NUMBER 5 ENERGY = 10.206286 EV MAX ERROR = 3.119E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 38 TO 41 ( 4 VECTORS) STATE NUMBER 1 ENERGY = 8.378763 EV STATE NUMBER 2 ENERGY = 8.967745 EV STATE NUMBER 3 ENERGY = 9.688023 EV STATE NUMBER 4 ENERGY = 9.899269 EV STATE NUMBER 5 ENERGY = 10.206266 EV MAX ERROR = 9.372E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 41 / 240 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 = 8.378763 EV OSCILLATOR STRENGTH = 0.393583 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 = 8.967745 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 0.986231 -0.012885 8 11 -0.157419 -0.005512 7 19 0.048384 -0.001164 STATE # 3 ENERGY = 9.688023 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 STATE # 4 ENERGY = 9.899269 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.421 (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 -0.157920 0.009343 8 11 -0.985875 0.007416 8 21 0.057524 -0.001560 STATE # 5 ENERGY = 10.206266 EV OSCILLATOR STRENGTH = 0.000000 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 0.075929 0.004537 6 9 -0.969093 0.010185 8 12 0.223037 0.000802 6 19 -0.073469 0.001635 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.5299343886 0.000 1 A -78.2220204978 8.379 1.3847 -0.0000 0.0003 0.3936 2 A -78.2003758061 8.968 0.0003 -0.0000 -0.0000 0.0000 3 A -78.1739060826 9.688 0.0000 -0.0000 0.0413 0.0004 4 A -78.1661429359 9.899 -0.0002 -0.0000 0.0000 0.0000 5 A -78.1548610013 10.206 0.0000 -0.0000 -0.0000 0.0000 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 1 -> 4 1.521 0.0000 -0.0001 0.0000 0.0001 0.0000 1 -> 5 1.828 0.0000 0.0000 -0.0108 0.0108 0.0000 2 -> 3 0.720 -0.0000 0.2062 0.0000 0.2062 0.0008 2 -> 4 0.932 -0.0001 0.0000 -0.0000 0.0001 0.0000 2 -> 5 1.239 -0.0001 0.0001 0.0000 0.0001 0.0000 3 -> 4 0.211 -0.0001 1.7936 0.0000 1.7936 0.0167 3 -> 5 0.518 -0.4392 -0.0001 -0.0001 0.4392 0.0024 4 -> 5 0.307 -0.0001 0.0002 -0.0000 0.0002 0.0000 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2220204978 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 6.23 TOTAL CPU TIME = 9.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 97.07% 835402 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 15:24:13 11-MAR-2022 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 9.855 + 0.38 = 9.893 ---------------------------------------- Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL ddikick.x: exited gracefully.