tg-login4+ exec yod -list 72..75 /usr/local/packages/gamess-12DEC2003/gamess.00.x exam01 DDI_NP = 2 and DDI_ME = 0 DDI_NP = 2 and DDI_ME = 1 DDI_NP = 2 and DDI_ME = 2 DDI_NP = 2 and DDI_ME = 3 ****************************************************** * GAMESS VERSION = 12 DEC 2003 (R2) * * 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) * ****************** CRAY XT3 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, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA ODENSE UNIVERSITY: 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: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, 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 PARALLEL VERSION RUNNING WITH 2 PROCESSORS EXECUTION OF GAMESS BEGUN Tue Oct 4 14:55:48 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM01. INPUT CARD>! 1-A-1 CH2 RHF geometry optimization using GAMESS. INPUT CARD>! INPUT CARD>! Although internal coordinates are used (COORD=ZMAT), INPUT CARD>! the optimization is done in Cartesian space (NZVAR=0). INPUT CARD>! This run uses a criterion (OPTTOL) on the gradient INPUT CARD>! which is tighter than is normally used. INPUT CARD>! INPUT CARD>! This job tests the sp integral module, the RHF module, INPUT CARD>! and the geometry optimization module. INPUT CARD>! INPUT CARD>! Using the default search METHOD=STANDARD, INPUT CARD>! FINAL E= -37.2322678015, 8 iters, RMS grad= .0264308 INPUT CARD>! FINAL E= -37.2308175306, 7 iters, RMS grad= .0320881 INPUT CARD>! FINAL E= -37.2375723427, 7 iters, RMS grad= .0056557 INPUT CARD>! FINAL E= -37.2379944433, 6 iters, RMS grad= .0017901 INPUT CARD>! FINAL E= -37.2380387836, 8 iters, RMS grad= .0003391 INPUT CARD>! FINAL E= -37.2380397697, 6 iters, RMS grad= .0000030 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF MAXIT=1 RUNTYP=ENERGY COORD=ZMT NZVAR=0 $END INPUT CARD> $SYSTEM TIMLIM=2 MEMORY=100000 $END INPUT CARD> $STATPT OPTTOL=1.0E-5 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=2 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>Methylene...1-A-1 state...RHF/STO-2G INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>C INPUT CARD>H 1 rCH INPUT CARD>H 1 rCH 2 aHCH INPUT CARD> INPUT CARD>rCH=1.09 INPUT CARD>aHCH=110.0 INPUT CARD> $END ..... DONE SETTING UP THE RUN ..... 100000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 2 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- Methylene...1-A-1 state...RHF/STO-2G THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 YOUR FULLY SUBSTITUTED Z-MATRIX IS C H 1 1.0900000 H 1 1.0900000 2 110.0000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.675 IYY= 1.607 IZZ= 2.281 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 -0.1699098334 H 1.0 -1.6872904675 0.0000000000 1.0115436711 H 1.0 1.6872904675 0.0000000000 1.0115436711 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C H H 1 C 0.0000000 1.0900000 * 1.0900000 * 2 H 1.0900000 * 0.0000000 1.7857515 * 3 H 1.0900000 * 1.7857515 * 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 COEFFICIENTS C 1 S 1 27.3850330 0.430128498301 1 S 2 4.8745221 0.678913530502 2 L 3 1.1367482 0.049471769201 0.511540707616 2 L 4 0.2883094 0.963782408119 0.612819896119 H 4 S 5 1.3097564 0.430128498301 4 S 6 0.2331360 0.678913530502 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 8 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 4 NUMBER OF OCCUPIED ORBITALS (BETA ) = 4 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 6.1221376700 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT ECP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 1 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=POPLE QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 100000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 2 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 100000 WORDS. TIMLIM= 120.0 SECONDS. COREFL=F KDIAG= 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 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 3 1 2 1 2 1 3 2 2 1 3 THE DETERMINANT OF THE G MATRIX IS 10**( -1) ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 4 A2 = 0 B1 = 2 B2 = 1 ..... DONE SETTING UP THE RUN ..... ON NODE 0, STEP CPU TIME = 5.72 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.7 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... ON NODE 0, STEP CPU TIME = 0.28 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 2569 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 4 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B1 4=A1 5=B2 6=B1 7=A1 ...... END OF INITIAL ORBITAL SELECTION ...... ON NODE 0, STEP CPU TIME = 0.68 TOTAL CPU TIME = 6.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 16 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 59666 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 = 26 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 26 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... ON NODE 0, STEP CPU TIME = 0.60 TOTAL CPU TIME = 7.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 6.1221376700 MAXIT = 1 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF STEP= 30441 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -37.172577283 -37.172577283 0.380764107 0.000000000 SCF IS UNCONVERGED, TOO MANY ITERATIONS TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS 0.0000000000 AFTER 1 ITERATIONS ...... END OF RHF CALCULATION ...... ON NODE 0, STEP CPU TIME = 0.72 TOTAL CPU TIME = 8.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -62.2534867120 TWO ELECTRON ENERGY = 56.1313490420 NUCLEAR REPULSION ENERGY = 6.1221376700 ------------------ TOTAL ENERGY = 0.0000000000 ELECTRON-ELECTRON POTENTIAL ENERGY = 56.1313490420 NUCLEUS-ELECTRON POTENTIAL ENERGY = -99.3547048075 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.1221376700 ------------------ TOTAL POTENTIAL ENERGY = -37.1012180954 TOTAL KINETIC ENERGY = 37.1012180954 VIRIAL RATIO (V/T) = 1.0000000000 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -24.3877236168 BARE H ENERGY= -62.2534867120 ELECTRONIC ENERGY = -43.3206051644 KINETIC ENERGY= 37.1012180954 N-N REPULSION= 6.1221376700 TOTAL ENERGY= -37.1984674944 SIGMA PART(1+2)= -43.3206051644 (K,V1,2)= 37.1012180954 -99.3547048075 18.9328815476 PI PART(1+2)= 0.0000000000 (K,V1,2)= 0.0000000000 0.0000000000 0.0000000000 SIGMA SKELETON, ERROR= -37.1984674944 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 2.000000 2.000000 2.000000 2.000000 1 2.004563 1.140381 0.928115 1.908857 2 -0.002282 0.429810 0.535942 0.045571 3 -0.002282 0.429810 0.535942 0.045571 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98843 1.98429 2 C 1 S 1.51542 1.42241 3 C 1 X 0.92812 0.97040 4 C 1 Y 0.00000 0.00000 5 C 1 Z 1.54995 1.57702 6 H 2 S 1.00904 1.02294 7 H 3 S 1.00904 1.02294 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.2608785 2 0.3605189 0.6741881 3 0.3605189 -0.0256651 0.6741881 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.981916 0.018084 5.954122 0.045878 2 H 1.009042 -0.009042 1.022939 -0.022939 3 H 1.009042 -0.009042 1.022939 -0.022939 ------------------------------- 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 1.090 0.996 1 3 1.090 0.996 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 1.992 1.992 0.000 2 H 1.000 1.000 0.000 3 H 1.000 1.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 1.641751 1.641751 ...... END OF PROPERTY EVALUATION ...... ON NODE 0, STEP CPU TIME = 3.28 TOTAL CPU TIME = 11.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.3 SECONDS, CPU UTILIZATION IS 100.00% 100000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Oct 4 14:56:00 2005 DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)= 0 MWORDS. FIRST DATA SERVER'S MAXIMUM MEMORY= 0 WORDS, CPU= 15.0 SECONDS.FORTRAN STOP FORTRAN STOP FORTRAN STOP FORTRAN STOP