----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:26:49 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 192661088 480337712 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 exam01.inp to your run's scratch directory... cp tests/standard/exam01.inp /mnt/disk2/nikita/scr/exam01.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam01 -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 exam01 ****************************************************** * 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 13:26:49 2013 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 default, but very safe. 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= -37.2351919062, 7 iters, RMS grad= .0202617 INPUT CARD>! FINAL E= -37.2380037239, 7 iters, RMS grad= .0013100 INPUT CARD>! FINAL E= -37.2380352917, 8 iters, RMS grad= .0007519 INPUT CARD>! FINAL E= -37.2380396312, 5 iters, RMS grad= .0001615 INPUT CARD>! FINAL E= -37.2380397693, 5 iters, RMS grad= .0000067 INPUT CARD>! FINAL E= -37.2380397698, 3 iters, RMS grad= .0000004 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END INPUT CARD> $SYSTEM TIMLIM=1 $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 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 2 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= 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.) ------------------------------ 1 C 2 H 3 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 COEFFICIENT(S) 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=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT 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 EXTRAPOLATION IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 7 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= 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 ..... 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% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 50 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-05 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 BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.0899124183 H 1.0 0.8928757283 0.0000000000 0.5352858974 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.0899124183 H 1.0 -0.8928757283 0.0000000000 0.5352858974 H 1.0 0.8928757283 0.0000000000 0.5352858974 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C H 1 1.0900000 H 1 1.0900000 2 110.0000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ------------- 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 ...... STEP CPU TIME = 0.00 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 89366 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 = 34 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141 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% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 6.1221376700 MAXIT = 30 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 ITERS= 30441 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -37.1725772831 -37.1725772831 0.380764105 0.000000000 2 1 0 -37.2279756203 -0.0553983372 0.131481807 0.000000000 3 2 0 -37.2317322477 -0.0037566275 0.046548651 0.000000000 4 3 0 -37.2321932103 -0.0004609626 0.016847695 0.000000000 5 0 0 -37.2322568537 -0.0000636433 0.010114675 0.000000000 6 1 0 -37.2322678008 -0.0000109472 0.000054437 0.000000000 7 2 0 -37.2322678015 -0.0000000006 0.000017898 0.000000000 8 3 0 -37.2322678015 -0.0000000001 0.000006281 0.000000000 ----------------- DENSITY CONVERGED ----------------- 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 -37.2322678015 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.6188 -0.8205 -0.5149 -0.2795 0.2459 A1 A1 B1 A1 B2 1 C 1 S 0.983734 -0.243675 0.000000 0.165844 0.000000 2 C 1 S 0.063273 0.641662 0.000000 -0.643100 0.000000 3 C 1 X 0.000000 0.000000 0.520733 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.011358 0.170910 0.000000 0.766041 0.000000 6 H 2 S -0.016439 0.285809 -0.462540 0.227438 0.000000 7 H 3 S -0.016439 0.285809 0.462540 0.227438 0.000000 6 7 0.7165 0.7715 A1 B1 1 C 1 S -0.217216 0.000000 2 C 1 S 1.114002 0.000000 3 C 1 X 0.000000 1.125147 4 C 1 Y 0.000000 0.000000 5 C 1 Z 0.811132 0.000000 6 H 2 S -0.904459 0.836937 7 H 3 S -0.904459 -0.836937 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -62.2411640490 TWO ELECTRON ENERGY = 18.8867585775 NUCLEAR REPULSION ENERGY = 6.1221376700 ------------------ TOTAL ENERGY = -37.2322678015 ELECTRON-ELECTRON POTENTIAL ENERGY = 18.8867585775 NUCLEUS-ELECTRON POTENTIAL ENERGY = -99.4193946754 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.1221376700 ------------------ TOTAL POTENTIAL ENERGY = -74.4104984279 TOTAL KINETIC ENERGY = 37.1782306264 VIRIAL RATIO (V/T) = 2.0014534628 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -24.4676470721 BARE H ENERGY= -62.2411640490 ELECTRONIC ENERGY = -43.3544055605 KINETIC ENERGY= 37.1782306264 N-N REPULSION= 6.1221376700 TOTAL ENERGY= -37.2322678905 SIGMA PART(1+2)= -43.3544055605 (K,V1,2)= 37.1782306264 -99.4193946754 18.8867584884 PI PART(1+2)= 0.0000000000 (K,V1,2)= 0.0000000000 0.0000000000 0.0000000000 SIGMA SKELETON, ERROR= -37.2322678905 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 --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 2.000000 2.000000 2.000000 2.000000 1 2.004857 1.226436 0.911524 1.850337 2 -0.002428 0.386782 0.544238 0.074831 3 -0.002428 0.386782 0.544238 0.074831 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98927 1.98637 2 C 1 S 1.62082 1.50434 3 C 1 X 0.91152 0.95700 4 C 1 Y 0.00000 0.00000 5 C 1 Z 1.47154 1.50761 6 H 2 S 1.00342 1.02234 7 H 3 S 1.00342 1.02234 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.3256171 2 0.3337681 0.6952578 3 0.3337681 -0.0256025 0.6952578 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.993153 0.006847 5.955315 0.044685 2 H 1.003423 -0.003423 1.022342 -0.022342 3 H 1.003423 -0.003423 1.022342 -0.022342 ------------------------------- 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 0.993 1 3 1.090 0.993 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 1.986 1.986 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 1.515763 1.515763 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 37.50% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 44.44% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 27 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 44.44% NSERCH= 0 ENERGY= -37.2322678 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 0.0637451 2 H 1.0 0.0098017 0.0000000 -0.0318725 3 H 1.0 -0.0098017 0.0000000 -0.0318725 MAXIMUM GRADIENT = 0.0637451 RMS GRADIENT = 0.0264308 NSERCH: 0 E= -37.2322678015 GRAD. MAX= 0.0637451 R.M.S.= 0.0264308 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.071191 TRIM/QA LAMBDA FOR NON-TS MODES = -0.11091841 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.2034015850 H 1.0 0.8386406655 0.0000000000 0.5920304807 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.2034015850 H 1.0 -0.8386406655 0.0000000000 0.5920304807 H 1.0 0.8386406655 0.0000000000 0.5920304807 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C H 1 1.1558678 H 1 1.1558678 2 93.0293556 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 1 C 0.0000000 1.1558678 * 1.1558678 * 2 H 1.1558678 * 0.0000000 1.6772813 * 3 H 1.1558678 * 1.6772813 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 44.44% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 44.44% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -37.2317326369 -37.2317326369 0.096870864 0.000000000 2 1 0 -37.2347412201 -0.0030085832 0.035413951 0.000000000 3 2 0 -37.2351244521 -0.0003832319 0.012949728 0.000000000 4 3 0 -37.2351815594 -0.0000571074 0.004834132 0.000000000 5 0 0 -37.2351903006 -0.0000087411 0.002997974 0.000000000 6 1 0 -37.2351919062 -0.0000016056 0.000003384 0.000000000 7 2 0 -37.2351919062 0.0000000000 0.000001165 0.000000000 ----------------- DENSITY CONVERGED ----------------- 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 -37.2351919062 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... 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% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.77% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.77% NSERCH= 1 ENERGY= -37.2351919 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 -0.0489362 2 H 1.0 -0.0071666 0.0000000 0.0244681 3 H 1.0 0.0071666 0.0000000 0.0244681 MAXIMUM GRADIENT = 0.0489362 RMS GRADIENT = 0.0202617 NSERCH: 1 E= -37.2351919062 GRAD. MAX= 0.0489362 R.M.S.= 0.0202617 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0029241047 PREDICTED ENERGY CHANGE WAS -0.0142400047 RATIO= 0.205 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.131793 RADIUS OF STEP TAKEN= 0.13179 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1538384659 H 1.0 0.8629220395 0.0000000000 0.5672489212 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1538384659 H 1.0 -0.8629220395 0.0000000000 0.5672489212 H 1.0 0.8629220395 0.0000000000 0.5672489212 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C H 1 1.1245450 H 1 1.1245450 2 100.2334141 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 1 C 0.0000000 1.1245450 * 1.1245450 * 2 H 1.1245450 * 0.0000000 1.7258441 * 3 H 1.1245450 * 1.7258441 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.77% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -37.2374313606 -37.2374313606 0.040583893 0.000000000 2 1 0 -37.2379258330 -0.0004944724 0.015062559 0.000000000 3 2 0 -37.2379920938 -0.0000662608 0.005615358 0.000000000 4 3 0 -37.2380019721 -0.0000098783 0.002124490 0.000000000 5 0 0 -37.2380034592 -0.0000014871 0.001324595 0.000000000 6 1 0 -37.2380037239 -0.0000002647 0.000002420 0.000000000 7 2 0 -37.2380037239 0.0000000000 0.000000759 0.000000000 ----------------- DENSITY CONVERGED ----------------- 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 -37.2380037239 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 23.53% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 29.41% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 29.41% NSERCH= 2 ENERGY= -37.2380037 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 0.0025260 2 H 1.0 -0.0017136 0.0000000 -0.0012630 3 H 1.0 0.0017136 0.0000000 -0.0012630 MAXIMUM GRADIENT = 0.0025260 RMS GRADIENT = 0.0013100 NSERCH: 2 E= -37.2380037239 GRAD. MAX= 0.0025260 R.M.S.= 0.0013100 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0028118177 PREDICTED ENERGY CHANGE WAS -0.0031087078 RATIO= 0.904 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.023667 RADIUS OF STEP TAKEN= 0.02367 CURRENT TRUST RADIUS= 0.26359 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1584650876 H 1.0 0.8550244776 0.0000000000 0.5695622320 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1584650876 H 1.0 -0.8550244776 0.0000000000 0.5695622320 H 1.0 0.8550244776 0.0000000000 0.5695622320 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C H 1 1.1229829 H 1 1.1229829 2 99.1732330 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 1 C 0.0000000 1.1229829 * 1.1229829 * 2 H 1.1229829 * 0.0000000 1.7100490 * 3 H 1.1229829 * 1.7100490 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 29.41% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 27.78% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -37.2380297186 -37.2380297186 0.004063166 0.000000000 2 1 0 -37.2380345272 -0.0000048086 0.001483445 0.000000000 3 2 0 -37.2380351781 -0.0000006510 0.000551399 0.000000000 4 3 0 -37.2380352747 -0.0000000966 0.000208073 0.000000000 5 4 0 -37.2380352891 -0.0000000144 0.000079258 0.000000000 6 5 0 -37.2380352913 -0.0000000022 0.000030378 0.000000000 7 6 0 -37.2380352916 -0.0000000003 0.000011691 0.000000000 8 7 0 -37.2380352917 0.0000000000 0.000004511 0.000000000 ----------------- DENSITY CONVERGED ----------------- 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 -37.2380352917 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 22.73% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 22.73% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 21.74% NSERCH= 3 ENERGY= -37.2380353 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 0.0011734 2 H 1.0 0.0012295 0.0000000 -0.0005867 3 H 1.0 -0.0012295 0.0000000 -0.0005867 MAXIMUM GRADIENT = 0.0012295 RMS GRADIENT = 0.0007519 NSERCH: 3 E= -37.2380352917 GRAD. MAX= 0.0012295 R.M.S.= 0.0007519 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000315678 PREDICTED ENERGY CHANGE WAS -0.0000421384 RATIO= 0.749 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005374 RADIUS OF STEP TAKEN= 0.00537 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1587089267 H 1.0 0.8570243033 0.0000000000 0.5696841516 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1587089267 H 1.0 -0.8570243033 0.0000000000 0.5696841516 H 1.0 0.8570243033 0.0000000000 0.5696841516 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C H 1 1.1247431 H 1 1.1247431 2 99.2769492 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 1 C 0.0000000 1.1247431 * 1.1247431 * 2 H 1.1247431 * 0.0000000 1.7140486 * 3 H 1.1247431 * 1.7140486 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 21.74% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 20.83% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -37.2380395298 -37.2380395298 0.000180617 0.000000000 2 1 0 -37.2380396296 -0.0000000998 0.000070373 0.000000000 3 2 0 -37.2380396310 -0.0000000014 0.000023843 0.000000000 4 3 0 -37.2380396312 -0.0000000001 0.000008226 0.000000000 5 4 0 -37.2380396312 0.0000000000 0.000002927 0.000000000 ----------------- DENSITY CONVERGED ----------------- 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 -37.2380396312 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 19.23% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 19.23% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 18.52% NSERCH= 4 ENERGY= -37.2380396 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 -0.0003530 2 H 1.0 -0.0001543 0.0000000 0.0001765 3 H 1.0 0.0001543 0.0000000 0.0001765 MAXIMUM GRADIENT = 0.0003530 RMS GRADIENT = 0.0001615 NSERCH: 4 E= -37.2380396312 GRAD. MAX= 0.0003530 R.M.S.= 0.0001615 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000043395 PREDICTED ENERGY CHANGE WAS -0.0000050519 RATIO= 0.859 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000603 RADIUS OF STEP TAKEN= 0.00060 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1584587637 H 1.0 0.8569615693 0.0000000000 0.5695590701 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1584587637 H 1.0 -0.8569615693 0.0000000000 0.5695590701 H 1.0 0.8569615693 0.0000000000 0.5695590701 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C H 1 1.1244524 H 1 1.1244524 2 99.3019474 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 1 C 0.0000000 1.1244524 * 1.1244524 * 2 H 1.1244524 * 0.0000000 1.7139231 * 3 H 1.1244524 * 1.7139231 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 18.52% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 18.52% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -37.2380397527 -37.2380397527 0.000211215 0.000000000 2 1 0 -37.2380397673 -0.0000000146 0.000078100 0.000000000 3 2 0 -37.2380397690 -0.0000000017 0.000028606 0.000000000 4 3 0 -37.2380397692 -0.0000000002 0.000010655 0.000000000 5 4 0 -37.2380397693 0.0000000000 0.000004023 0.000000000 ----------------- DENSITY CONVERGED ----------------- 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 -37.2380397693 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 16.67% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 16.67% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 16.67% NSERCH= 5 ENERGY= -37.2380398 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 0.0000162 2 H 1.0 -0.0000022 0.0000000 -0.0000081 3 H 1.0 0.0000022 0.0000000 -0.0000081 MAXIMUM GRADIENT = 0.0000162 RMS GRADIENT = 0.0000067 NSERCH: 5 E= -37.2380397693 GRAD. MAX= 0.0000162 R.M.S.= 0.0000067 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000001381 PREDICTED ENERGY CHANGE WAS -0.0000001435 RATIO= 0.962 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000070 RADIUS OF STEP TAKEN= 0.00007 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1584796219 H 1.0 0.8569426061 0.0000000000 0.5695694992 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1584796219 H 1.0 -0.8569426061 0.0000000000 0.5695694992 H 1.0 0.8569426061 0.0000000000 0.5695694992 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C H 1 1.1244582 H 1 1.1244582 2 99.2982662 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 1 C 0.0000000 1.1244582 * 1.1244582 * 2 H 1.1244582 * 0.0000000 1.7138852 * 3 H 1.1244582 * 1.7138852 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 16.13% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 16.13% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -37.2380397697 -37.2380397697 0.000016503 0.000000000 2 1 0 -37.2380397698 -0.0000000001 0.000006038 0.000000000 3 2 0 -37.2380397698 0.0000000000 0.000002225 0.000000000 ----------------- DENSITY CONVERGED ----------------- 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 -37.2380397698 AFTER 3 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 15.15% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 18.18% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 17.65% NSERCH= 6 ENERGY= -37.2380398 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 -0.0000007 2 H 1.0 0.0000005 0.0000000 0.0000003 3 H 1.0 -0.0000005 0.0000000 0.0000003 MAXIMUM GRADIENT = 0.0000007 RMS GRADIENT = 0.0000004 NSERCH: 6 E= -37.2380397698 GRAD. MAX= 0.0000007 R.M.S.= 0.0000004 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1584796219 H 1.0 0.8569426061 0.0000000000 0.5695694992 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1584796219 H 1.0 -0.8569426061 0.0000000000 0.5695694992 H 1.0 0.8569426061 0.0000000000 0.5695694992 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C H 1 1.1244582 H 1 1.1244582 2 99.2982662 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 1 C 0.0000000 1.1244582 * 1.1244582 * 2 H 1.1244582 * 0.0000000 1.7138852 * 3 H 1.1244582 * 1.7138852 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 5.9560361192 ELECTRONIC ENERGY = -43.1940758889 TOTAL ENERGY = -37.2380397698 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -10.6276 -0.8173 -0.4847 -0.2978 0.2421 A1 A1 B1 A1 B2 1 C 1 S 0.983982 -0.242705 0.000000 -0.175974 0.000000 2 C 1 S 0.061549 0.650085 0.000000 0.676409 0.000000 3 C 1 X 0.000000 0.000000 0.532906 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.011696 0.175598 0.000000 -0.724377 0.000000 6 H 2 S -0.015561 0.281181 -0.472331 -0.246246 0.000000 7 H 3 S -0.015561 0.281181 0.472331 -0.246246 0.000000 6 7 0.6935 0.7166 B1 A1 1 C 1 S 0.000000 -0.204194 2 C 1 S 0.000000 1.029830 3 C 1 X 1.065393 0.000000 4 C 1 Y 0.000000 0.000000 5 C 1 Z 0.000000 0.871473 6 H 2 S 0.801563 -0.872905 7 H 3 S -0.801563 -0.872905 ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -61.9332705667 TWO ELECTRON ENERGY = 18.7391946778 NUCLEAR REPULSION ENERGY = 5.9560361192 ------------------ TOTAL ENERGY = -37.2380397698 ELECTRON-ELECTRON POTENTIAL ENERGY = 18.7391946778 NUCLEUS-ELECTRON POTENTIAL ENERGY = -99.1163682737 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 5.9560361192 ------------------ TOTAL POTENTIAL ENERGY = -74.4211374768 TOTAL KINETIC ENERGY = 37.1830977070 VIRIAL RATIO (V/T) = 2.0014776085 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -24.4548812053 BARE H ENERGY= -61.9332705667 ELECTRONIC ENERGY = -43.1940758860 KINETIC ENERGY= 37.1830977070 N-N REPULSION= 5.9560361192 TOTAL ENERGY= -37.2380397668 SIGMA PART(1+2)= -43.1940758860 (K,V1,2)= 37.1830977070 -99.1163682737 18.7391946807 PI PART(1+2)= 0.0000000000 (K,V1,2)= 0.0000000000 0.0000000000 0.0000000000 SIGMA SKELETON, ERROR= -37.2380397668 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 --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 2.000000 2.000000 2.000000 2.000000 1 2.004286 1.240495 0.918248 1.805787 2 -0.002143 0.379752 0.540876 0.097106 3 -0.002143 0.379752 0.540876 0.097106 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99042 1.98781 2 C 1 S 1.67972 1.56989 3 C 1 X 0.91825 0.96067 4 C 1 Y 0.00000 0.00000 5 C 1 Z 1.38043 1.41766 6 H 2 S 1.01559 1.03198 7 H 3 S 1.01559 1.03198 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.3298147 2 0.3195010 0.7260772 3 0.3195010 -0.0299866 0.7260772 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.968817 0.031183 5.936032 0.063968 2 H 1.015592 -0.015592 1.031984 -0.031984 3 H 1.015592 -0.015592 1.031984 -0.031984 ------------------------------- 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 1.124 0.995 1 3 1.124 0.995 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 1.991 1.991 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 -0.101622 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 1.414184 1.414184 ...... 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 20.59% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -37.2380397698 0.000000000E+00 0.000000000E+00-6.599372885E-07 4.995186497E-07 0.000000000E+00 3.299685894E-07-4.995186497E-07 0.000000000E+00 3.299685894E-07 0.000000000E+00-1.106145535E-17 1.414184492E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 20.00% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:26:49 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.32 + 0.41 = 0.74 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 14141 Jun 20 13:26 /mnt/disk2/nikita/scr/exam01.dat -rw-r--r-- 1 nikita 1136 Jun 20 13:26 /mnt/disk2/nikita/scr/exam01.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:26 /mnt/disk2/nikita/scr/exam01.F08 -rw-r--r-- 1 nikita 1930480 Jun 20 13:26 /mnt/disk2/nikita/scr/exam01.F10 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:26:52 EDT 2013 0.272u 0.156s 0:03.77 11.1% 0+0k 0+0io 0pf+0w