----- GAMESS execution script ----- This job is running on host cerebron.ch.uj.edu.pl at Mon Oct 20 14:39:50 GMT 2003 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1k-blocks Used Available Use% Mounted on /dev/sdb1 17639752 2793212 13950492 17% /scr Initiating 1 compute processes for job h2o Executable gamess.01.x will be run from directory /root/tran/gamess Working scratch directory on each host will be /scr/michalak Running gamess.01.x on cerebron.ch.uj.edu.pl as compute process 0 Running gamess.01.x on cerebron.ch.uj.edu.pl as data server 1 Process initiation completed. ****************************************************** * GAMESS VERSION = 3 JUL 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) * ******************* PC-UNIX 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: CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, 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 EXECUTION OF GAMESS BEGUN Mon Oct 20 14:39:50 2003 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT ICHARG=0 MULT=1 $END INPUT CARD> $SYSTEM TIMLIM=90 MEMORY=1000000 $END INPUT CARD> $STATPT OPTTOL=1.0E-3 NSTEP=100 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>h2o2 INPUT CARD>C1 INPUT CARD>H INPUT CARD>O 1 1.0 INPUT CARD>H 2 1.0 1 105.0 INPUT CARD> $END INPUT CARD> ..... DONE SETTING UP THE RUN ..... 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- h2o2 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 YOUR FULLY SUBSTITUTED Z-MATRIX IS H O 1 1.0000000 H 2 1.0000000 1 105.0000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.663 IYY= 1.269 IZZ= 1.932 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 -1.4992204246 1.0216462557 0.0000000000 O 8.0 0.0000000000 -0.1287460370 0.0000000000 H 1.0 1.4992204246 1.0216462557 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H O H 1 H 0.0000000 1.0000000 * 1.5867067 * 2 O 1.0000000 * 0.0000000 1.0000000 * 3 H 1.5867067 * 1.0000000 * 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 H 1 S 1 3.4252509 0.154328967295 1 S 2 0.6239137 0.535328142282 1 S 3 0.1688554 0.444634542185 O 2 S 4 130.7093214 0.154328967295 2 S 5 23.8088661 0.535328142282 2 S 6 6.4436083 0.444634542185 3 L 7 5.0331513 -0.099967229187 0.155916274999 3 L 8 1.1695961 0.399512826089 0.607683718598 3 L 9 0.3803890 0.700115468880 0.391957393099 H 4 S 10 3.4252509 0.154328967295 4 S 11 0.6239137 0.535328142282 4 S 12 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 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 8.8003426502 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT ECP =NONE RELWFN=NONE LOCAL =NONE 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=POPLE 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= 5400.0 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 = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 2 3 2 3 2 1 THE DETERMINANT OF THE G MATRIX IS 10**( -1) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 7 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-03 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T 1NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -0.7933533403 0.5406319553 0.0000000000 O 8.0 0.0000000000 -0.0681294737 0.0000000000 H 1.0 0.7933533403 0.5406319553 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H O 1 1.0000000 H 2 1.0000000 1 105.0000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-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 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). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=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 100.00% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 8.8003426502 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 2.00E-05 MEMORY REQUIRED FOR RHF STEP= 15117 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 28 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -74.796773179 -74.796773179 0.583541875 0.000000000 228 0 2 1 0 -74.949933433 -0.153160253 0.179571374 0.000000000 228 0 3 2 0 -74.962801350 -0.012867917 0.059444772 0.000000000 228 0 4 3 0 -74.964198775 -0.001397425 0.020412108 0.000000000 228 0 5 4 0 -74.964401115 -0.000202340 0.007567631 0.000000000 228 0 6 5 0 -74.964436594 -0.000035479 0.002991213 0.000000000 228 0 7 0 0 -74.964443388 -0.000006793 0.002392704 0.000000000 228 0 8 1 0 -74.964445064 -0.000001677 0.000010704 0.000000000 228 0 9 2 0 -74.964445065 0.000000000 0.000005217 0.000000000 228 0 10 3 0 -74.964445065 0.000000000 0.000002308 0.000000000 228 0 ----------------- DENSITY CONVERGED ----------------- 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) FINAL RHF ENERGY IS -74.9644450645 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2466 -1.2472 -0.5966 -0.4467 -0.3886 A A A A A 1 H 1 S -0.005517 0.155377 -0.447469 0.293937 0.000000 2 O 2 S 0.994228 -0.234582 0.000000 0.100452 0.000000 3 O 2 S 0.025713 0.849437 0.000000 -0.520497 0.000000 4 O 2 X 0.000000 0.000000 0.604594 0.000000 0.000000 5 O 2 Y 0.003933 0.114743 0.000000 0.769094 0.000000 6 O 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000 7 H 3 S -0.005517 0.155377 0.447469 0.293937 0.000000 6 7 0.5632 0.6944 A A 1 H 1 S -0.768142 0.801413 2 O 2 S -0.126475 0.000000 3 O 2 S 0.814253 0.000000 4 O 2 X 0.000000 0.968433 5 O 2 Y 0.737473 0.000000 6 O 2 Z 0.000000 0.000000 7 H 3 S -0.768142 -0.801413 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -121.6782828665 TWO ELECTRON ENERGY = 37.9134951517 NUCLEAR REPULSION ENERGY = 8.8003426502 ------------------ TOTAL ENERGY = -74.9644450645 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9134951517 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.1745515770 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8003426502 ------------------ TOTAL POTENTIAL ENERGY = -149.4607137751 TOTAL KINETIC ENERGY = 74.4962687106 VIRIAL RATIO (V/T) = 2.0062845611 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.8512931329 BARE H ENERGY= -121.6782828665 ELECTRONIC ENERGY = -83.7647879997 KINETIC ENERGY= 74.4962687106 N-N REPULSION= 8.8003426502 TOTAL ENERGY= -74.9644453494 SIGMA PART(1+2)= -75.9540786331 (K,V1,2)= 69.4388062585 -176.2728088806 30.8799239890 PI PART(1+2)= -7.8107093666 (K,V1,2)= 5.0574624520 -19.9017426964 7.0335708778 SIGMA SKELETON, ERROR= -67.1537359828 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 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000597 0.181906 0.472117 0.182084 0.000000 2 2.001194 1.636187 1.055765 1.635831 2.000000 3 -0.000597 0.181906 0.472117 0.182084 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.83551 0.88426 2 O 2 S 1.99782 1.99617 3 O 2 S 1.84143 1.70744 4 O 2 X 1.05577 1.08175 5 O 2 Y 1.43397 1.44611 6 O 2 Z 2.00000 2.00000 7 H 3 S 0.83551 0.88426 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 0.6216002 2 0.2545193 7.8199392 3 -0.0406083 0.2545193 0.6216002 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.835511 0.164489 0.884264 0.115736 2 O 8.328978 -0.328978 8.231473 -0.231473 3 H 0.835511 0.164489 0.884264 0.115736 ------------------------------- 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 1.000 0.961 2 3 1.000 0.961 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 0.973 0.973 0.000 2 O 1.922 1.922 0.000 3 H 0.973 0.973 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 1.666118 0.000000 1.666118 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 47 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 0 ENERGY= -74.9644451 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0203727 -0.0017885 0.0000000 2 O 8.0 0.0000000 0.0035770 0.0000000 3 H 1.0 0.0203727 -0.0017885 0.0000000 MAXIMUM GRADIENT = 0.0203727 RMS GRADIENT = 0.0097142 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.087425 RADIUS OF STEP TAKEN= 0.08742 CURRENT TRUST RADIUS= 0.30000 1NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -0.7610119585 0.5434707791 0.0000000000 O 8.0 0.0000000000 -0.0738071213 0.0000000000 H 1.0 0.7610119585 0.5434707791 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H O 1 0.9798833 H 2 0.9798833 1 101.9070664 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H O H 1 H 0.0000000 0.9798833 * 1.5220239 * 2 O 0.9798833 * 0.0000000 0.9798833 * 3 H 1.5220239 * 0.9798833 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -74.965553875 -74.965553875 0.005264874 0.000000000 228 0 2 1 0 -74.965581195 -0.000027320 0.001115226 0.000000000 228 0 3 2 0 -74.965581853 -0.000000659 0.000375684 0.000000000 228 0 4 3 0 -74.965581938 -0.000000085 0.000144966 0.000000000 228 0 5 4 0 -74.965581954 -0.000000016 0.000061589 0.000000000 228 0 6 5 0 -74.965581957 -0.000000003 0.000027185 0.000000000 228 0 ----------------- DENSITY CONVERGED ----------------- 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) FINAL RHF ENERGY IS -74.9655819566 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 1 ENERGY= -74.9655820 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0051560 -0.0099236 0.0000000 2 O 8.0 0.0000000 0.0198472 0.0000000 3 H 1.0 -0.0051560 -0.0099236 0.0000000 MAXIMUM GRADIENT = 0.0198472 RMS GRADIENT = 0.0084593 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0011368921 PREDICTED ENERGY CHANGE WAS -0.0012738906 RATIO= 0.892 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.079286 RADIUS OF STEP TAKEN= 0.07929 CURRENT TRUST RADIUS= 0.12364 1NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -0.7492098943 0.5591857821 0.0000000000 O 8.0 0.0000000000 -0.1052371273 0.0000000000 H 1.0 0.7492098943 0.5591857821 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H O 1 1.0013857 H 2 1.0013857 1 96.8647582 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H O H 1 H 0.0000000 1.0013857 * 1.4984198 * 2 O 1.0013857 * 0.0000000 1.0013857 * 3 H 1.4984198 * 1.0013857 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 109.09% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -74.964727258 -74.964727258 0.029330624 0.000000000 228 0 2 1 0 -74.965151895 -0.000424637 0.008596338 0.000000000 228 0 3 2 0 -74.965210517 -0.000058622 0.003875518 0.000000000 228 0 4 3 0 -74.965221721 -0.000011205 0.001649103 0.000000000 228 0 5 0 0 -74.965223945 -0.000002224 0.001362336 0.000000000 228 0 6 1 0 -74.965224501 -0.000000556 0.000020788 0.000000000 228 0 7 2 0 -74.965224501 0.000000000 0.000006450 0.000000000 228 0 8 3 0 -74.965224501 0.000000000 0.000002200 0.000000000 228 0 ----------------- DENSITY CONVERGED ----------------- 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) FINAL RHF ENERGY IS -74.9652245013 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 2 ENERGY= -74.9652245 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0034233 0.0136251 0.0000000 2 O 8.0 0.0000000 -0.0272502 0.0000000 3 H 1.0 0.0034233 0.0136251 0.0000000 MAXIMUM GRADIENT = 0.0272502 RMS GRADIENT = 0.0112413 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0003574553 PREDICTED ENERGY CHANGE WAS -0.0007691126 RATIO= -0.465 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.051194 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00828253 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -0.7581611760 0.5497005259 0.0000000000 O 8.0 0.0000000000 -0.0862666149 0.0000000000 H 1.0 0.7581611760 0.5497005259 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H O 1 0.9895770 H 2 0.9895770 1 100.0182401 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H O H 1 H 0.0000000 0.9895770 * 1.5163224 * 2 O 0.9895770 * 0.0000000 0.9895770 * 3 H 1.5163224 * 0.9895770 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -74.965729748 -74.965729748 0.016981765 0.000000000 228 0 2 1 0 -74.965875069 -0.000145320 0.005304476 0.000000000 228 0 3 2 0 -74.965896174 -0.000021105 0.002312055 0.000000000 228 0 4 3 0 -74.965900181 -0.000004007 0.000990609 0.000000000 228 0 5 0 0 -74.965900964 -0.000000783 0.000800420 0.000000000 228 0 6 1 0 -74.965901155 -0.000000191 0.000010206 0.000000000 228 0 7 2 0 -74.965901155 0.000000000 0.000003209 0.000000000 228 0 ----------------- DENSITY CONVERGED ----------------- 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) FINAL RHF ENERGY IS -74.9659011550 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 3 ENERGY= -74.9659012 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0001396 0.0001319 0.0000000 2 O 8.0 0.0000000 -0.0002639 0.0000000 3 H 1.0 0.0001396 0.0001319 0.0000000 MAXIMUM GRADIENT = 0.0002639 RMS GRADIENT = 0.0001262 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -0.7581611760 0.5497005259 0.0000000000 O 8.0 0.0000000000 -0.0862666149 0.0000000000 H 1.0 0.7581611760 0.5497005259 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H O 1 0.9895770 H 2 0.9895770 1 100.0182401 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H O H 1 H 0.0000000 0.9895770 * 1.5163224 * 2 O 0.9895770 * 0.0000000 0.9895770 * 3 H 1.5163224 * 0.9895770 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 8.9050029278 ELECTRONIC ENERGY = -83.8709040828 TOTAL ENERGY = -74.9659011550 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -20.2516 -1.2575 -0.5938 -0.4597 -0.3926 A A A A A 1 H 1 S 0.005582 -0.155579 0.449234 -0.295174 0.000000 2 O 2 S -0.994217 0.233772 0.000000 -0.104030 0.000000 3 O 2 S -0.025844 -0.844510 0.000000 0.538123 0.000000 4 O 2 X 0.000000 0.000000 -0.612709 0.000000 0.000000 5 O 2 Y -0.004163 -0.122788 0.000000 -0.755816 0.000000 6 O 2 Z 0.000000 0.000000 0.000000 0.000000 -1.000000 7 H 3 S 0.005582 -0.155579 -0.449234 -0.295174 0.000000 6 7 0.5816 0.6925 A A 1 H 1 S -0.769041 -0.814518 2 O 2 S -0.125793 0.000000 3 O 2 S 0.819855 0.000000 4 O 2 X 0.000000 -0.959690 5 O 2 Y 0.763581 0.000000 6 O 2 Z 0.000000 0.000000 7 H 3 S -0.769041 0.814518 ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -121.8314321096 TWO ELECTRON ENERGY = 37.9605280269 NUCLEAR REPULSION ENERGY = 8.9050029278 ------------------ TOTAL ENERGY = -74.9659011550 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9605280269 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3496926191 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.9050029278 ------------------ TOTAL POTENTIAL ENERGY = -149.4841616645 TOTAL KINETIC ENERGY = 74.5182605095 VIRIAL RATIO (V/T) = 2.0060071269 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.9103756492 BARE H ENERGY= -121.8314321096 ELECTRONIC ENERGY = -83.8709038794 KINETIC ENERGY= 74.5182605095 N-N REPULSION= 8.9050029278 TOTAL ENERGY= -74.9659009516 SIGMA PART(1+2)= -76.0476994864 (K,V1,2)= 69.4607980575 -176.4310506479 30.9225531041 PI PART(1+2)= -7.8232043930 (K,V1,2)= 5.0574624520 -19.9186419712 7.0379751261 SIGMA SKELETON, ERROR= -67.1426965586 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 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000619 0.185546 0.463482 0.186405 0.000000 2 2.001238 1.628909 1.073036 1.627190 2.000000 3 -0.000619 0.185546 0.463482 0.186405 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.83481 0.88427 2 O 2 S 1.99784 1.99629 3 O 2 S 1.84899 1.71154 4 O 2 X 1.07304 1.10071 5 O 2 Y 1.41051 1.42291 6 O 2 Z 2.00000 2.00000 7 H 3 S 0.83481 0.88427 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 0.6263499 2 0.2538399 7.8226930 3 -0.0453762 0.2538399 0.6263499 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.834814 0.165186 0.884271 0.115729 2 O 8.330373 -0.330373 8.231458 -0.231458 3 H 0.834814 0.165186 0.884271 0.115729 ------------------------------- 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 0.990 0.964 2 3 0.990 0.964 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 0.973 0.973 0.000 2 O 1.928 1.928 0.000 3 H 0.973 0.973 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 -0.028521 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 1.709035 0.000000 1.709035 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -74.9659011550 -1.396299038E-04 1.319388306E-04 0.000000000E+00 0.000000000E+00-2.638776612E-04 0.000000000E+00 1.396299038E-04 1.319388305E-04 0.000000000E+00 3.408887981E-13 1.709035141E+00-3.098182603E-17 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 105.56% 100000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Oct 20 14:39:50 2003 DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)= 0 MWORDS. FIRST DATA SERVER'S MAXIMUM MEMORY= 0 WORDS, CPU= 0.0 SECONDS. ddikick: all processes have ended gracefully. ----- accounting info ----- Mon Oct 20 14:39:53 GMT 2003 Files used on the master node cerebron.ch.uj.edu.pl were: -rw-rw-r-- 1 michalak michalak 285 Oct 20 14:39 /scr/michalak/h2o.F05 -rw-rw-r-- 1 michalak michalak 433872 Oct 20 14:39 /scr/michalak/h2o.F10 -rw-rw-r-- 1 michalak michalak 285 Oct 20 14:39 /scr/michalak/h2o.inp -rw-rw-r-- 1 michalak michalak 40955 Oct 20 14:39 /scr/michalak/h2o.out 0.280u 0.150s 0:03.41 12.6% 0+0k 0+0io 5350pf+0w