----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:27:18 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192661716 480337084 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam09.inp to your run's scratch directory... cp tests/standard/exam09.inp /mnt/disk2/nikita/scr/exam09.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam09 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam09 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (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 INTEL 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, 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, WEI LI, 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: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI 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 Jun 20 13:27:19 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM09. INPUT CARD>! 1-A-1 H2O 2nd order MC-QDPT calculation INPUT CARD>! This job finds the Full Optimized Reaction Space INPUT CARD>! MCSCF (or CAS-SCF) wavefunction for water. Its INPUT CARD>! initial RHF orbitals are taken from EXAM08. INPUT CARD>! The MCSCF wavefunction contains 65 determinants, INPUT CARD>! not all of which are singlets, of course. INPUT CARD>! The second order perturbation theory correction INPUT CARD>! to the MCSCF energy is then obtained, using a INPUT CARD>! determinant code as well. INPUT CARD>! INPUT CARD>! MCSCF: INPUT CARD>! On the 1st iteration, the energy is -75.601726236. INPUT CARD>! The FINAL MCSCF E= -75.6386218843 after 14 iters, INPUT CARD>! with c(1) = 0.9884456 and dipole moment = 2.301620 INPUT CARD>! MRMP (single state MCQDPT) E(MP2) = -75.7109705643 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=MCSCF MPLEVL=2 $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $BASIS GBASIS=N21 NGAUSS=3 $END INPUT CARD>---- EXPERIMENTAL GEOM, R(OH)=0.95781A, HOH=104.4776 DEG. INPUT CARD> $DATA INPUT CARD>WATER...3-21G BASIS...FORS-MCSCF...EXPERIMENTAL GEOMETRY INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>Oxygen 8.0 INPUT CARD>Hydrogen 1.0 0.0 0.7572157 0.5865358 INPUT CARD> $END INPUT CARD> $GUESS GUESS=MOREAD NORB=13 $END INPUT CARD> $DET NCORE=1 NACT=6 NELS=8 $END INPUT CARD> INPUT CARD>---- CONVERGED 3-21G WATER VECTORS, E=-75.585409913 ----- INPUT CARD> $VEC INPUT CARD> 1 1 0.98323195E+00 0.95883436E-01 0.00000000E+00 0.00000000E+00 0.35370268E-02 INPUT CARD> 1 2-0.38015713E-01 0.00000000E+00 0.00000000E+00-0.67933232E-02 0.26157699E-02 INPUT CARD> 1 3 0.69075022E-02 0.26157699E-02 0.69075022E-02 INPUT CARD> 2 1-0.22915183E+00 0.21751680E+00 0.00000000E+00 0.00000000E+00 0.83482416E-01 INPUT CARD> 2 2 0.70627255E+00 0.00000000E+00 0.00000000E+00 0.93448600E-01 0.11715069E+00 INPUT CARD> 2 3 0.19083329E-01 0.11715069E+00 0.19083329E-01 INPUT CARD> 3 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.39852684E+00 0.00000000E+00 INPUT CARD> 3 2 0.00000000E+00 0.00000000E+00 0.36975524E+00 0.00000000E+00-0.23386378E+00 INPUT CARD> 3 3-0.18332401E+00 0.23386378E+00 0.18332401E+00 INPUT CARD> 4 1-0.88424758E-01 0.82203534E-01 0.00000000E+00 0.00000000E+00-0.44197156E+00 INPUT CARD> 4 2 0.40499817E+00 0.00000000E+00 0.00000000E+00-0.50792220E+00-0.13089427E+00 INPUT CARD> 4 3-0.10523065E+00-0.13089427E+00-0.10523065E+00 INPUT CARD> 5 1 0.00000000E+00 0.00000000E+00 0.52129122E+00 0.00000000E+00 0.00000000E+00 INPUT CARD> 5 2 0.00000000E+00 0.63210541E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 INPUT CARD> 5 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 INPUT CARD> 6 1-0.10921346E+00 0.34847757E-01 0.00000000E+00 0.00000000E+00 0.20920102E+00 INPUT CARD> 6 2 0.10449784E+01 0.00000000E+00 0.00000000E+00 0.46616469E+00-0.46425782E-01 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N21 IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- WATER...3-21G BASIS...FORS-MCSCF...EXPERIMENTAL GEOMETRY THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z OXYGEN 8.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 0.0000000000 -1.4309301866 1.1083919440 HYDROGEN 1.0 0.0000000000 1.4309301866 1.1083919440 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 OXYG 2 HYDR 3 HYDR 1 OXYG 0.0000000 0.9578099 * 0.9578099 * 2 HYDR 0.9578099 * 0.0000000 1.5144314 * 3 HYDR 0.9578099 * 1.5144314 * 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) OXYGEN 1 S 1 322.0370000 0.059239393389 1 S 2 48.4308000 0.351499960776 1 S 3 10.4206000 0.707657921031 2 L 4 7.4029400 -0.404453583190 0.244586106967 2 L 5 1.5762000 1.221561761397 0.853955373466 3 L 6 0.3736840 1.000000000000 1.000000000000 HYDROGEN 6 S 7 5.4471780 0.156284978695 6 S 8 0.8245472 0.904690876670 7 S 9 0.1831916 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 7 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 13 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 9.1892102916 $CONTRL OPTIONS --------------- SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 2 CITYP =NONE CCTYP =NONE 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 = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 1.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- 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 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- MCSCF INPUT PARAMETERS ---------------------- CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F JACOBI = F SECULAR EQUATION METHOD CISTEP = ALDET --- GENERAL INPUT OPTIONS: MAXIT = 60 MICIT = 5 ACURCY= 1.000E-06 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 EKT = F NPUNCH= 2 NWORD = 0 REGENERATE CI AFTER CONVERGENCE = NONE DIABATIZATION AFTER CONVERGENCE = F --- INPUT FOR SOSCF CONVERGER: FORS = T NOFO = 1 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ MULTIREFERENCE PERTURBATION THEORY CONTROL ------------------------------------------ MRPT=DETMRPT READ CONVERGED MCSCF VECTORS= F ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 7 A2 = 0 B1 = 2 B2 = 4 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO DIPOLE INTEGRALS= 0.00 ...... 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 0.00% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 13 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 MOREAD ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 1=A1 2=A1 3=B2 4=A1 5=B1 6=A1 7=B2 8=B2 9=A1 10=B1 11=A1 12=B2 13=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ---------------------- 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 89384 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 604 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1282 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 9.1892102916 -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE POINT GROUP = C2V THE STATE SYMMETRY = A1 NUMBER OF CORE ORBITALS = 1 NUMBER OF ACTIVE ORBITALS = 6 NUMBER OF ALPHA ELECTRONS = 5 ( 4 ACTIVE) NUMBER OF BETA ELECTRONS = 5 ( 4 ACTIVE) NUMBER OF OCCUPIED ORBITALS = 7 NUMBER OF CI STATES REQUESTED = 1 NUMBER OF CI STARTING VECTORS = 1 MAX. NO. OF CI EXPANSION VECTORS = 10 SIZE OF INITIAL CI GUESS MATRIX = 300 MAX. NO. OF CI ITERS/STATE = 100 CI DIAGONALIZATION CRITERION = 1.00E-06 PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.T. STATE= 1 DM2 WEIGHT= 1.00000 CORRELATION ENERGY ANALYSIS = F SYMMETRIES FOR THE 1 CORE, 6 ACTIVE ARE CORE= A1 ACTIVE= A1 B2 A1 B1 A1 B2 OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 361 WORDS WITH A MAXIMUM OF 81 PHYSICAL RECORDS OF 2048 WORDS ------------------------------ CASSCF INTEGRAL TRANSFORMATION ------------------------------ AO INTEGRALS WILL BE READ IN FROM DISK... NUMBER OF CORE MOLECULAR ORBITALS = 1 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 7 TOTAL NUMBER OF MOLECULAR ORBITALS = 13 TOTAL NUMBER OF ATOMIC ORBITALS = 13 ----- CHOOSING THREE STEPS TRANSFORMATION ----- NUMBER OF WORDS USED = 69465 NUMBER OF WORDS AVAILABLE = 1000000 NUMBER OF PASSES = 1 ----- NUCLEAR REPULSION ENERGY = 9.18921029 ----- FROZEN CORE ENERGY = -61.02524409 ... SYMMETRY ... CPU = 0.01 ... (PQ|RS) -> (PQ|KL) ... CPU = 0.00 ... (PQ|KL) -> (IJ|KL) ... CPU = 0.00 NUMBER OF (PQ|KL) INTEGRALS WRITTEN 1180 NUMBER OF (IJ|KL) INTEGRALS WRITTEN 85 ..... END OF CAS INTEGRAL TRANSFORMATION ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 60.00% -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A1 IN POINT GROUP C2V WITH SZ= 0.0 IS 65 THE DETERMINANT FULL CI REQUIRES 171903 WORDS SMALL CI MATRIX, JUST USING INCORE DIAGONALIZATION... CI EIGENVECTORS WILL BE LABELED IN GROUP=C2V PRINTING CI COEFFICIENTS LARGER THAN 0.050000 STATE 1 ENERGY= -75.6017262362 S= 0.00 SZ= 0.00 SPACE SYM=A1 ALPHA | BETA | COEFFICIENT --------|--------|------------ 111100 | 111100 | 0.9946752 101101 | 101101 | -0.0535409 ..... DONE WITH DETERMINANT CI COMPUTATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 60.00% -------------------------------------------------- ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- 30447 WORDS WILL BE USED TO FORM THE DENSITIES THE DENSITIES ARE STATE AVERAGED OVER 1 ROOT(S) STATE= 1 ENERGY= -75.6017262362 WEIGHT= 1.00000 S= 0.00 SIEVING THE A1 SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C2V 85 NONZERO DM2 ELEMENTS WRITTEN IN 1 RECORDS TO FILE 15 ..... DONE WITH 1 AND 2 PARTICLE DENSITY MATRIX ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% -------------------------------------- APPROXIMATE SECOND-ORDER MCSCF PROGRAM -------------------------------------- PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS NUMBER OF WORDS NEEDED = 33666 NUMBER AVAILABLE = 1000000 ----- GAMMA(IJKL)*(PQ|KL) PRODUCTS ----- CPU TIME = 0.000 ----- ORBITAL SYMMETRY ----- CPU TIME = 0.000 ----- FOCK OPERATORS CONSTRUCTION ----- CPU TIME = 0.000 MICIT = 1 ASYMM = 0.017429 ROTMAX = 0.040338 ----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.000 MICIT = 2 ASYMM = 0.012424 ROTMAX = 0.011739 MICIT = 3 ASYMM = 0.012108 ROTMAX = 0.027793 MICIT = 4 ASYMM = 0.011241 ROTMAX = 0.023863 MICIT = 5 ASYMM = 0.010521 ROTMAX = 0.039338 ..... DONE WITH CASSCF ORBITAL UPDATE ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -75.601726236 -0.601726236 0.017429 12 7 4.034E-02 5 0.0000 ----------START APPROXIMATE SECOND ORDER MCSCF---------- 2 -75.615634916 -0.013908679 0.014958 12 7 1.924E-01 1 0.0000 3 -75.635164612 -0.019529696 0.013809 12 3 1.508E-01 1 0.0000 4 -75.637839440 -0.002674828 0.007269 12 3 1.397E-02 1 0.0000 5 -75.638571390 -0.000731951 0.002329 8 3 2.177E-04 1 0.0000 6 -75.638590650 -0.000019260 0.001335 4 1 9.670E-05 1 0.0000 7 -75.638602230 -0.000011580 0.001684 6 1 1.659E-04 1 0.0000 8 -75.638614501 -0.000012271 0.001414 8 3 1.723E-04 1 0.0000 9 -75.638621149 -0.000006648 0.000760 8 3 8.212E-06 1 0.0000 10 -75.638621805 -0.000000655 0.000245 12 3 6.595E-07 1 0.0000 11 -75.638621881 -0.000000076 0.000065 12 3 3.313E-08 1 0.0000 12 -75.638621884 -0.000000003 0.000013 11 4 1.185E-09 1 0.0000 13 -75.638621884 0.000000000 0.000004 11 4 2.378E-11 1 0.0000 14 -75.638621884 0.000000000 0.000002 9 4 7.121E-12 1 0.0000 ---------------- ENERGY CONVERGED ---------------- FINAL MCSCF ENERGY IS -75.6386218843 AFTER 14 ITERATIONS -MCCI- BASED ON OPTIMIZED ORBITALS ---------------------------------- PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW, THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC. CI EIGENVECTORS WILL BE LABELED IN GROUP=C2V PRINTING CI COEFFICIENTS LARGER THAN 0.050000 STATE 1 ENERGY= -75.6386218843 S= 0.00 SZ= 0.00 SPACE SYM=A1 ALPHA | BETA | COEFFICIENT --------|--------|------------ 111100 | 111100 | 0.9884456 101101 | 101101 | -0.0762012 DENSITY MATRIX OVER ACTIVE MO-S 1 2 3 4 5 1 1.9922655 2 0.0000000 1.9765297 3 -0.0090431 0.0000000 1.9860511 4 0.0000000 0.0000000 0.0000000 1.9993511 5 -0.0035777 0.0000000 -0.0255363 0.0000000 0.0220275 6 0.0000000 -0.0108839 0.0000000 0.0000000 0.0000000 6 6 0.0237751 FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... 1 FILLED, 6 ACTIVE, AND 6 VIRTUAL ORBITALS WILL BE CANONICALIZED ---------------------- MCSCF NATURAL ORBITALS ---------------------- 1 2 3 4 5 -20.3462 1.9994 1.9988 1.9799 1.9766 A1 B1 A1 A1 B2 1 O 1 S 0.996054 0.000000 -0.176993 -0.061723 0.000000 2 O 1 S 0.081901 0.000000 0.230508 0.064925 0.000000 3 O 1 X 0.000000 0.520708 0.000000 0.000000 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.404103 5 O 1 Z 0.015278 0.000000 -0.189716 0.408955 0.000000 6 O 1 S -0.088390 0.000000 0.811293 0.068816 0.000000 7 O 1 X 0.000000 0.632652 0.000000 0.000000 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.355716 9 O 1 Z 0.006809 0.000000 -0.219272 0.453287 0.000000 10 H 2 S 0.001651 0.000000 0.016028 0.180753 -0.238210 11 H 2 S 0.010015 0.000000 -0.049605 0.104931 -0.188872 12 H 3 S 0.001651 0.000000 0.016028 0.180753 0.238210 13 H 3 S 0.010015 0.000000 -0.049605 0.104931 0.188872 6 7 0.0237 0.0217 B2 A1 1 O 1 S 0.000000 -0.115512 2 O 1 S 0.000000 0.276222 3 O 1 X 0.000000 0.000000 4 O 1 Y 0.745616 0.000000 5 O 1 Z 0.000000 0.682563 6 O 1 S 0.000000 0.495546 7 O 1 X 0.000000 0.000000 8 O 1 Y 0.276644 0.000000 9 O 1 Z 0.000000 0.045918 10 H 2 S 0.424116 -0.422006 11 H 2 S 0.413508 -0.313228 12 H 3 S -0.424116 -0.422006 13 H 3 S -0.413508 -0.313228 ------------------------ MCSCF OPTIMIZED ORBITALS ------------------------ 1 2 3 4 5 -20.3462 -1.3760 -0.6802 -0.5596 -0.4807 A1 A1 B2 A1 B1 1 O 1 S 0.996054 -0.181864 0.000000 0.044942 0.000000 2 O 1 S 0.081901 0.228321 0.000000 -0.071271 0.000000 3 O 1 X 0.000000 0.000000 0.000000 0.000000 0.520708 4 O 1 Y 0.000000 0.000000 0.403710 0.000000 0.000000 5 O 1 Z 0.015278 0.064434 0.000000 0.447231 0.000000 6 O 1 S -0.088390 0.716540 0.000000 -0.385305 0.000000 7 O 1 X 0.000000 0.000000 0.000000 0.000000 0.632652 8 O 1 Y 0.000000 0.000000 0.355570 0.000000 0.000000 9 O 1 Z 0.006809 0.064317 0.000000 0.499483 0.000000 10 H 2 S 0.001651 0.112530 -0.238433 0.141875 0.000000 11 H 2 S 0.010015 0.016048 -0.189090 0.114471 0.000000 12 H 3 S 0.001651 0.112530 0.238433 0.141875 0.000000 13 H 3 S 0.010015 0.016048 0.189090 0.114471 0.000000 6 7 8 9 10 0.7921 0.8064 0.9284 0.9567 1.7466 B2 A1 A1 B2 A1 1 O 1 S 0.000000 -0.115693 0.022201 0.000000 -0.081630 2 O 1 S 0.000000 0.276474 0.086243 0.000000 0.111482 3 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 1 Y 0.745829 0.000000 0.000000 -0.144277 0.000000 5 O 1 Z 0.000000 0.681881 0.285368 0.000000 -0.785717 6 O 1 S 0.000000 0.496597 -0.670491 0.000000 0.433546 7 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 1 Y 0.276832 0.000000 0.000000 0.276740 0.000000 9 O 1 Z 0.000000 0.045150 -0.315951 0.000000 1.259583 10 H 2 S 0.423990 -0.422169 -0.652178 -0.746536 -0.624180 11 H 2 S 0.413409 -0.313404 0.935718 1.291546 -0.049975 12 H 3 S -0.423990 -0.422169 -0.652178 0.746536 -0.624180 13 H 3 S -0.413409 -0.313404 0.935718 -1.291546 -0.049975 11 12 13 1.7819 1.8152 3.0639 B1 B2 A1 1 O 1 S 0.000000 0.000000 0.071667 2 O 1 S 0.000000 0.000000 -1.620658 3 O 1 X 1.029568 0.000000 0.000000 4 O 1 Y 0.000000 -0.826149 0.000000 5 O 1 Z 0.000000 0.000000 -0.020752 6 O 1 S 0.000000 0.000000 2.054554 7 O 1 X -0.964831 0.000000 0.000000 8 O 1 Y 0.000000 1.616084 0.000000 9 O 1 Z 0.000000 0.000000 0.457567 10 H 2 S 0.000000 0.460587 -0.357322 11 H 2 S 0.000000 0.518702 -0.374540 12 H 3 S 0.000000 -0.460587 -0.357322 13 H 3 S 0.000000 -0.518702 -0.374540 .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 30.30% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5919182953 TWO ELECTRON ENERGY = 37.7640861195 NUCLEAR REPULSION ENERGY = 9.1892102916 ------------------ TOTAL ENERGY = -75.6386218843 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.7640861195 NUCLEUS-ELECTRON POTENTIAL ENERGY = -198.2037275308 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1892102916 ------------------ TOTAL POTENTIAL ENERGY = -151.2504311198 TOTAL KINETIC ENERGY = 75.6118092355 VIRIAL RATIO (V/T) = 2.0003546093 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 1.999351 1.998793 1.979862 1.976590 1 1.997854 1.999351 2.068982 1.396734 1.188699 2 0.001073 0.000000 -0.035094 0.291564 0.393946 3 0.001073 0.000000 -0.035094 0.291564 0.393946 6 7 0.023714 0.021689 1 0.011697 0.009836 2 0.006008 0.005926 3 0.006008 0.005926 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.98544 1.98032 2 O 1 S 0.42287 0.57459 3 O 1 X 0.87061 0.88781 4 O 1 Y 0.56616 0.53316 5 O 1 Z 0.68665 0.67740 6 O 1 S 1.48059 1.06654 7 O 1 X 1.12875 1.11155 8 O 1 Y 0.63424 0.69025 9 O 1 Z 0.89785 0.91140 10 H 2 S 0.45338 0.46091 11 H 2 S 0.21004 0.32258 12 H 3 S 0.45338 0.46091 13 H 3 S 0.21004 0.32258 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.1791078 2 0.2470234 0.4595548 3 0.2470234 -0.0431555 0.4595548 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 OXYGEN 8.673155 -0.673155 8.433012 -0.433012 2 HYDROGEN 0.663423 0.336577 0.783494 0.216506 3 HYDROGEN 0.663423 0.336577 0.783494 0.216506 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.124046 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 2.301620 2.301620 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 31.43% -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE POINT GROUP = C2V THE STATE SYMMETRY = A1 NUMBER OF CORE ORBITALS = 1 NUMBER OF ACTIVE ORBITALS = 6 NUMBER OF ALPHA ELECTRONS = 5 ( 4 ACTIVE) NUMBER OF BETA ELECTRONS = 5 ( 4 ACTIVE) NUMBER OF OCCUPIED ORBITALS = 7 NUMBER OF CI STATES REQUESTED = 1 NUMBER OF CI STARTING VECTORS = 1 MAX. NO. OF CI EXPANSION VECTORS = 10 SIZE OF INITIAL CI GUESS MATRIX = 300 MAX. NO. OF CI ITERS/STATE = 100 CI DIAGONALIZATION CRITERION = 1.00E-06 PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.T. STATE= 1 DM2 WEIGHT= 1.00000 CORRELATION ENERGY ANALYSIS = F SYMMETRIES FOR THE 1 CORE, 6 ACTIVE ARE CORE= A1 ACTIVE= A1 B2 A1 B1 B2 A1 ================================================================== DETERMINANTAL MULTIREFERENCE 2ND ORDER PERTURBATION THEORY (MRPT2) PROGRAM WRITTEN BY JOE IVANIC ADVANCED BIOMEDICAL COMPUTING CENTER, NCI-FREDERICK ================================================================== THE POINT GROUP = C2V THE STATE SYMMETRY = A1 NUMBER OF CORE ORBITALS = 1 NUMBER OF VALENCE ORBITALS = 0 NUMBER OF ACTIVE ORBITALS = 6 NUMBER OF EXTERNAL ORBITALS = 6 NUMBER OF ALPHA ELECTRONS = 5 ( 0 VALENCE) ( 4 ACTIVE) NUMBER OF BETA ELECTRONS = 5 ( 0 VALENCE) ( 4 ACTIVE) DENOMINATOR SHIFT PARAMETER = 0.00000000 DEFAULTING TO MCSCF INPUT TO DETERMINE STATES IN MRPT:- INPUT NO. OF STATES OF SPIN 0.0 = 1 THESE WOULD SEEM TO BE CI STATES = 1 PERTURBATION THEORY OPTIONS:- H0 = DIAGONAL ELEMENTS OF FOCK ENERGY MATRIX CANONICAL FOCK ORBITALS USED IN ACTIVE SPACE VALENCE, EXTERNAL ORBITALS FROM BLOCK DIAGONALIZED FOCK MATRICES REFERENCE CI PARAMETERS:- NUMBER OF CI STATES REQUESTED = 1 NUMBER OF CI STARTING VECTORS = 1 MAX. NO. OF CI EXPANSION VECTORS = 10 SIZE OF INITIAL CI GUESS MATRIX = 300 MAX. NO. OF CI ITERS/STATE = 100 CI DIAGONALIZATION CRITERION = 1.00E-06 SYMMETRIES FOR THE 1 CORE, 0 VALENCE, 6 ACTIVE, 6 EXTERNAL ARE CORE= A1 VALENCE= ACTIVE= A1 B2 A1 B1 B2 A1 EXTERNAL= A1 B2 A1 B1 B2 A1 ========================================= EXECUTING INITIAL CI FOR REFERENCE STATES ========================================= TRANSFORMING INTEGRALS (OVER THE ACTIVE SPACE ONLY) FOR THE CI... -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 1 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 7 TOTAL NUMBER OF MOLECULAR ORBITALS = 7 TOTAL NUMBER OF ATOMIC ORBITALS = 13 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -60.8966970025 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 1000000 # OF WORDS NEEDED = 67971 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 85 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 33.33% -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A1 IN POINT GROUP C2V WITH SZ= 0.0 IS 65 THE DETERMINANT FULL CI REQUIRES 171903 WORDS SMALL CI MATRIX, JUST USING INCORE DIAGONALIZATION... CI EIGENVECTORS WILL BE LABELED IN GROUP=C2V PRINTING CI COEFFICIENTS LARGER THAN 0.050000 STATE 1 ENERGY= -75.6386218843 S= 0.00 SZ= 0.00 SPACE SYM=A1 ALPHA | BETA | COEFFICIENT --------|--------|------------ 111100 | 111100 | 0.9886579 101110 | 101110 | -0.0763040 ..... DONE WITH DETERMINANT CI COMPUTATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 32.43% --------------------------- ONE PARTICLE DENSITY MATRIX --------------------------- DENSITY MATRIX WILL BE SAVED FOR PROPERTIES OF STATE 1 CI EIGENSTATE 1 TOTAL ENERGY = -75.6386218843 1-PARTICLE DENSITY MATRIX IN MO BASIS 1 2 3 4 5 1 1.9931298 2 0.0000000 1.9765898 3 -0.0086662 0.0000000 1.9855199 4 0.0000000 0.0000000 0.0000000 1.9993511 5 0.0000000 0.0010297 0.0000000 0.0000000 0.0237150 6 0.0011932 0.0000000 -0.0031758 0.0000000 0.0000000 6 6 0.0216944 ..... DONE WITH ONE PARTICLE DENSITY MATRIX ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 31.58% ORBITAL CANONICALIZATION ALREADY DONE BY MCSCF PROGRAM .... DONE CANONICALIZING MOLECULAR ORBITALS .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 31.58% =============================== EXECUTING SINGLE STATE DET-MRPT =============================== DETERMINING PT CORRECTION FOR CI STATE 1 TRANSFORMING INTEGRALS OVER ALL ORBITALS (EXCEPT FROZEN CORE) FOR THE PT... -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 1 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 7 TOTAL NUMBER OF MOLECULAR ORBITALS = 13 TOTAL NUMBER OF ATOMIC ORBITALS = 13 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -60.8966970025 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 1000000 # OF WORDS NEEDED = 67971 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 686 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 29.27% CORE ELECTRONIC BARYCENTRIC 0TH ORDER ENERGY = -40.692420590 *** CI STATE 1 *** VAL/ACT ELECTRONIC BARYCENTRIC 0TH ORDER ENERGY = -6.123033082 TOTAL ELECTRONIC BARYCENTRIC 0TH ORDER ENERGY = -46.815453672 TOTAL ELECTRONIC 0TH + 1ST ORDER ENERGY = -84.827832176 TOTAL (MCSCF) 0TH + 1ST ORDER ENERGY = -75.638621884 THE DETERMINANT MRPT REQUIRES 170539 WORDS INITIAL CI VECTORS READ FROM DISK, STATES = 1 TIME FOR 2ND ORDER ENERGY E(2) CALCULATION : 0.0 2ND ORDER ENERGY CORRECTION = -0.0723486800 TOTAL MRPT2, E(MP2) 0TH + 1ST + 2ND ORDER ENERGY = -75.7109705643 BREAKDOWN OF E(2) ACCORDING TO CLASS OF EXCITED DETERMINANT **** NOTE **** THIS MEANS THAT THE E(2) ENERGY IS SORTED ACCORDING TO CONTRIBUTIONS FROM EXCITED DETERMINANTS, NOT ACCORDING TO EXCITATION TYPES: V = VALENCE, A = ACTIVE, E = EXTERNAL EXTERNAL DETERMINANT CREATED BY: E(2) V -> A 0.000000000 V -> E 0.000000000 A -> E -0.034469553 VV -> AA 0.000000000 VV -> AE 0.000000000 (2 ELECTRONS ARE DIFFERENT SPIN) VA -> AE 0.000000000 VV -> EE 0.000000000 VA -> EE 0.000000000 AA -> EE -0.037879127 ------------------------ TOTAL -0.072348680 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 28.57% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:27:19 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.86 + 0.44 = 0.131 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 5290 Jun 20 13:27 /mnt/disk2/nikita/scr/exam09.dat -rw-r--r-- 1 nikita 3890 Jun 20 13:27 /mnt/disk2/nikita/scr/exam09.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:27 /mnt/disk2/nikita/scr/exam09.F08 -rw-r--r-- 1 nikita 180648 Jun 20 13:27 /mnt/disk2/nikita/scr/exam09.F09 -rw-r--r-- 1 nikita 1897760 Jun 20 13:27 /mnt/disk2/nikita/scr/exam09.F10 -rw-r--r-- 1 nikita 552 Jun 20 13:27 /mnt/disk2/nikita/scr/exam09.F12 -rw-r--r-- 1 nikita 12592 Jun 20 13:27 /mnt/disk2/nikita/scr/exam09.F13 -rw-r--r-- 1 nikita 176 Jun 20 13:27 /mnt/disk2/nikita/scr/exam09.F15 -rw-r--r-- 1 nikita 14112 Jun 20 13:27 /mnt/disk2/nikita/scr/exam09.F23 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:27:22 EDT 2013 0.245u 0.171s 0:03.83 10.7% 0+0k 0+0io 0pf+0w