----- GAMESS execution script 'rungms' -----!Informacje ogólne This job is running on host vp15 under operating system Linux at Thu Dec 22 12:26:23 UTC 2011 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/simfs 1572864000 172956532 1365559880 12% / Copying input file h2.inp to your run's scratch directory... Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/tp/gamess/gamess.01.x h2 ****************************************************** * GAMESS VERSION = 11 AUG 2011 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, Strona1
TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: Strona2
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Dec 22 12:26:24 2011 Strona3
Echo inputu informacje dotyczące danych wejściowych (z inputu) ECHO OF THE FIRST FEW INPUT CARDS -!Echo inputu INPUT CARD> $CONTRL SCFTYP=RHF ICHARG=0 MULT=1 MAXIT=100 CCTYP=CCSD $END INPUT CARD> $SYSTEM TIMLIM=3000000 MEMORY=200000000 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $SCF DIRSCF=.T. $END INPUT CARD> $DATA INPUT CARD>H2 CCSD INPUT CARD>C1 INPUT CARD>H 1.0 0.0000000000 0.0000000000 0.0000000000 INPUT CARD>H 1.0 0.0000000000 0.0000000000 0.9000000000 INPUT CARD> $END INPUT CARD> INPUT CARD> INPUT CARD> INPUT CARD> 200000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS!Informacje nt. baz funkcyjnych wartość parametrów grupy BASIS ------------- GBASIS=N31 IGAUSS= 6 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= Strona4
RUN TITLE!Tytuł --------- H2 CCSD THE POINT GROUP OF THE MOLECULE IS C1!Informacje nt. symetrii: grupa punktowa THE ORDER OF THE PRINCIPAL AXIS IS 0!Informacje nt. geometrii cząsteczki: ATOM ATOMIC COORDINATES (BOHR)!współrzędne kartezjańskie atomów(jednoski: [j.at.]) CHARGE X Y Z H 1.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.0000000000 0.0000000000 1.7007533889 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------!Odległości międzyjądrowe (jednostki: [Å]) 1 H 2 H 1 H 0.0000000 0.9000000 * 2 H 0.9000000 * 0.0000000 *... LESS THAN 3.000 Strona5
ATOMIC BASIS SET!Informacje nt. baz funkcyjnych ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY H H SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) 1 S 1 18.7311370 0.033494604338 1 S 2 2.8253944 0.234726953484 1 S 3 0.6401217 0.813757326146 2 S 4 0.1612778 1.000000000000 3 S 5 18.7311370 0.033494604338 3 S 6 2.8253944 0.234726953484 3 S 7 0.6401217 0.813757326146 4 S 8 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 4!Liczba funkci bazy NUMBER OF ELECTRONS = 2!Liczba elektronów CHARGE OF MOLECULE = 0!Ładunek molekuły SPIN MULTIPLICITY = 1!Multipletowość NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1!Liczba zajętych orbitali alpha NUMBER OF OCCUPIED ORBITALS (BETA ) = 1! Liczba zajętych orbitali beta TOTAL NUMBER OF ATOMS = 2!Liczba atomów Strona6
THE NUCLEAR REPULSION ENERGY IS 0.5879747214!Energia odpychania jąder THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $CONTRL OPTIONS!Parametry z grupy CONTRL (z inputu) --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =CCSD VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 100 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!Parametry z grupy SYSTEM --------------- REPLICATED MEMORY= 200000000 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= 200000000 WORDS. TIMLIM= 3000000.00 MINUTES, OR 2083.3 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT!Parametry z grupy PROPERTIES ---------------- Strona7
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 ORBITAL PRINTING OPTION: NPREO= 1 4 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS!Obliczenia całek jedno i dwuelektronowych ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1, NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 4... DONE SETTING UP THE RUN... STEP CPU TIME = 0.15 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 34.88% Strona8
******************** 1 ELECTRON INTEGRALS!Informacje nt. całek jednoelektronowych ********************... END OF ONE-ELECTRON INTEGRALS... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 34.88% ------------- 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 1444 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 1 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=A 2=A 3=A 4=A... END OF INITIAL ORBITAL SELECTION... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 32.61% ---------------------- 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 Strona9
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!Informacje nt. całek dwuelektronowych -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.... END OF TWO-ELECTRON INTEGRALS... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 31.37% -------------------------- RHF SCF CALCULATION!Rozpoczynamy obliczenia: Parametry startowe do obliczeń SCF -------------------------- NUCLEAR ENERGY = 0.5879747214 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 2.00E-06 MEMORY REQUIRED FOR RHF ITERS= 44544 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 10 INTEGRALS, T= 0.00 Strona10
!Kolejne iteracje SCF:. iteracja Energia całkowita Zmiana energii Zmiana macierzy gęstości ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0-1.0901504932-1.0901504932 0.091253347 0.000000000 55 0 2 1 0-1.1111701518-0.0210196586 0.012794787 0.000000000 55 0 3 2 0-1.1116743949-0.0005042431 0.001916949 0.000000000 55 0 4 3 0-1.1116861025-0.0000117075 0.000290632 0.000000000 55 0 5 4 0-1.1116863730-0.0000002705 0.000044145 0.000000000 55 0 6 5 0-1.1116863792-0.0000000062 0.000006707 0.000000000 55 0 7 6 0-1.1116863794-0.0000000001 0.000001019 0.000000000 55 0 8 7 0-1.1116863794-0.0000000000 0.000000155 0.000000000 55 0 RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX!SUKCES FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. ----------------- DENSITY CONVERGED!SUKCES Macierz gęstości sie uzbieżniła = zbieżność SCF ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) Strona11
FINAL RHF ENERGY IS -1.1116863794 AFTER 8 ITERATIONS!Wartość energii RHF po 8 itaracjach (jednostki:[j.at]) LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) Strona12
------------ EIGENVECTORS!Wektory własne (orbitale molekularne MO) ------------ 1 2 3 4-0.5515 0.1949 0.8545 1.2346 A A A A 1 H 1 S 0.301811 0.152125 0.832671-1.021618 2 H 1 S 0.309932 1.381118-0.695039 1.250685 3 H 2 S 0.301811-0.152125 0.832671 1.021618 4 H 2 S 0.309932-1.381118-0.695039-1.250685... END OF RHF CALCULATION... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 29.63% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES!Analiza populacyjna Mullikena i Lowdina --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.44838 0.43219 2 H 1 S 0.55162 0.56781 3 H 2 S 0.44838 0.43219 4 H 2 S 0.55162 0.56781 Strona13
----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 0.6206042 2 0.3793958 0.6206042 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS!Mullikena:Populacja Ładunek Lowdina: Populacja Ładunek ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 1.000000-0.000000 1.000000-0.000000 2 H 1.000000-0.000000 1.000000-0.000000 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050!Analiza rzędu wiązań -------------------------------!Atom Odległość(z inputu) Rząd wiązania BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.900 1.000 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 1.000 1.000-0.000 2 H 1.000 1.000-0.000 Strona14
--------------------- ELECTROSTATIC MOMENTS!Momenty dipolowe (jednostka: [debay]) --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.850377-0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000-0.000000 0.000000... END OF PROPERTY EVALUATION... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 32.73% Strona15
--------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =CCSD!Metoda CCSD TOTAL NUMBER OF MOS = 4 NUMBER OF OCCUPIED MOS = 1 NUMBER OF FROZEN CORE MOS = 0 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = 3 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 4 TOTAL NUMBER OF MOLECULAR ORBITALS = 4 TOTAL NUMBER OF ATOMIC ORBITALS = 4 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE... PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 200000000 # OF WORDS NEEDED = 104626!Informacje nt. obliczeń metodą sprzężonych klasterów CHOOSING IN MEMORY PARTIAL TRANSFORMATION... DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 31... END OF INTEGRAL TRANSFORMATION... Strona16
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 32.73% ----------------------- COUPLED-CLUSTER PROGRAM -----------------------!Autorzy: ------------------------------------------------------- P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL ------------------------------------------------------- ***************************************************************** THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER OPTIONS: CCTYP = LCCD, CCD, CCSD, CCSD(T) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002). CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q) P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000). CCTYP = EOM-CCSD, CR-EOM P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004); M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). Strona17
CCTYP = CR-CCL P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105-1 - 224105-10 (2005). CCTYP = CR-EOML P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL, COMP. PHYS. COMMUN. 149, 71-96 (2002); P. PIECUCH, J. R. GOUR, AND M. WLOCH, INT. J. QUANTUM CHEM. 109, 3268-3304 (2009); K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004). IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH, J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005). ***************************************************************** THE FOLLOWING CALCULATIONS WILL BE PERFORMED: CCSD!Obliczenia dla metody: CCSD THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD THE AVAILABLE REPLICATED MEMORY IS 200000000 WORDS. CONVERGENCE THRESHOLD: 1.0E-07!Zbieżność MAXIMUM NUMBER OF ITERATIONS: 30!Maksymalna liczba iteracji MEMORY TO BE USED IN CC INTEGRAL SORTING IS 30108 WORDS. THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 30054 WORDS. 31 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72: Strona18
1 [IJ KL] TYPE, 1 [AJ KL] TYPE, 4 [AB IJ] TYPE, 4 [IA BJ] TYPE, 8 [AB CI] TYPE, 13 [AB CD] TYPE. TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.... DONE WITH CC INTEGRAL PREPARATION... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 32.14% MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 113 WORDS.!Iteracja Metoda Energia korelacji Zbieżność ITER: 1 CCSD CORR. ENERGY: -0.0252662679 CONV.: -2.7112E-02 ITER: 2 CCSD CORR. ENERGY: -0.0273748321 CONV.: -1.1444E-02 ITER: 3 CCSD CORR. ENERGY: -0.0286528442 CONV.: -7.4006E-04 ITER: 4 CCSD CORR. ENERGY: -0.0286821473 CONV.: 7.9889E-03 ITER: 5 CCSD CORR. ENERGY: -0.0286841638 CONV.: 7.9088E-03 ITER: 6 CCSD CORR. ENERGY: -0.0286576049 CONV.: 8.4228E-03 ITER: 7 CCSD CORR. ENERGY: -0.0289849054 CONV.: 5.3847E-04 ITER: 8 CCSD CORR. ENERGY: -0.0289423361 CONV.: 2.4617E-04 ITER: 9 CCSD CORR. ENERGY: -0.0289169388 CONV.: 2.5721E-05 ITER: 10 CCSD CORR. ENERGY: -0.0289159982 CONV.: 1.4542E-06 ITER: 11 CCSD CORR. ENERGY: -0.0289160607 CONV.: 2.3514E-07 ITER: 12 CCSD CORR. ENERGY: -0.0289160747 CONV.: 3.0132E-08 ITER: 13 CCSD CORR. ENERGY: -0.0289160758 CONV.: 3.0132E-08 THE CCSD ITERATIONS HAVE CONVERGED!SUKCES Energia CCSD uzbieżniona MBPT(2) CORRELATION ENERGY: -0.0191660713 CCSD CORRELATION ENERGY: -0.0289160758!Energia MBPT(2)!Energia CCSD T1 DIAGNOSTIC = 0.00724755 NORM OF THE T1 VECTOR= 0.01024959 NORM OF THE T2 VECTOR= 0.14811572 Strona19
THE FIVE LARGEST T1 AMPLITUDES ARE: T1 AMPLITUDE IS 0.010250 FOR I= 1 -> A= 3 THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE: T2 AMPLITUDE IS -0.112056 FOR I,J= 1 1 -> A,B= 2 2 T2 AMPLITUDE IS -0.054051 FOR I,J= 1 1 -> A,B= 2 4 T2 AMPLITUDE IS -0.042643 FOR I,J= 1 1 -> A,B= 3 3 T2 AMPLITUDE IS -0.041476 FOR I,J= 1 1 -> A,B= 4 4 PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.... DONE WITH CC AMPLITUDE ITERATIONS... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 32.14% SUMMARY OF RESULTS!PODSUMOWANIE WYNIKÓW REFERENCE ENERGY: -1.1116863794!Wartość energii RHF MBPT(2) ENERGY: -1.1308524507 CORR.E= -0.0191660713 CCSD ENERGY: -1.1406024552 CORR.E= -0.0289160758 THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT: COUPLED-CLUSTER ENERGY E(CCSD) = -1.1406024552!Wartość energii MBPT(2)!Wartość energii CCSD 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Dec 22 12:26:24 2011 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. Strona20